# AUM2017 - ANSTO User Meeting 2017

Australia/Melbourne
,
Description

# Welcome

The first ANSTO User Meeting provides a unique forum for members of the Australian Synchrotron and Australian Centre for Neutron Scattering communities, as well as users of ANSTO’s Centre for Accelerator Science facility, to come together and showcase their cutting-edge research.

This user-led meeting is organised by members of the Australian Synchrotron User Advisory Committee (AS UAC) and the Australian Neutron Beamline Users Group (ANBUG).

In 2017, this two and half day event will be held at the National Centre for Synchrotron Science (NCSS).

# Travel Grants for Students

The New Zealand Synchrotron Group (NZSG) and AINSE will be making available grants towards travel costs for a limited number of students to attend AUM2017.

If students from affiliated institutes wish to be considered for this funding, please select when submitting your abstract.  Abstracts will be sent to the selection committee for consideration.

# Diversity Statement

Our goal is to create an inclusive, respectful conference environment that invites participation from people of all races, ethnicities, genders, ages, abilities, religions, and sexual orientations. We're actively seeking to increase the diversity of our attendees, speakers, and sponsors through our calls for abstracts, other open submission processes, and through dialogue with the larger community.

We value diversity in the communities we bring together. We strive to provide balanced representation of the richness of our collective human experience, and welcome your contributions to helping us achieve that goal.

# Important Dates

 Registration closes Midnight 08 November 2017 (AEST) Abstract submission open Open Now Abstract submission closes Midnight 08 November 2017 (AEST) Poster submission closes Midnight 08 November 2017 (AEST)

Support
• Wednesday, 22 November
• 08:00 08:50
Registration NCSS Exhibition Space

#### NCSS Exhibition Space

• 08:50 09:20
Welcome Oliphant Auditorium

#### Oliphant Auditorium

800 Blackburn Rd, Clayton VIC 3168
Conveners: Prof. Andrew Peele (Australian Synchrotron) , Anthony Chesman (CSIRO) , Prof. Michael James (Australian Synchrotron) , Dr. Miles Apperley (Australian Nuclear Science and Technology Organisation)
• 09:20 10:10
Plenary Session 1: Ian Gentle - Using Neutrons to Understand Diffusion and Stability of Materials in Organic Optoelectronic Devices Oliphant Auditorium

#### Oliphant Auditorium

Convener: Dr. Anna Sokolova (Dr)
• 09:20
Using neutrons to understand diffusion and stability of materials in organic optoelectronic devices 50m
Organic optoelectronic devices such as organic light emitting diodes (OLEDS) and organic solar cells are composed of multilayer structures. An efficient OLED device would typically consist of, at least: electrodes, adjacent charge-transport layers and an emissive layer. Such devices are becoming increasingly common in products such as mobile phones and televisions due to their attractive features such as high efficiency, excellent contrast and the ability to be deposited onto flexible polymer substrates. The stability of multilayer organic structures under thermal stress is a real issue for the durability and lifetime of such devices. In order to study this, neutron reflectometry (NR) is a non-destructive method that gives detailed information about the layer structure changes in real time, while simultaneously allowing the optical properties to be probed by photoluminescence measurements as the temperature is varied. The ability to probe multilayer structures of materials that are chemically similar is possible with neutrons by the use of selective deuteration of the organic materials, leading to contrast between adjacent layers. Recent studies by our group have begun to reveal some of the factors controlling stability in such systems and leading to insight into how stability may be improved. Our results have shown that under thermal stress the layers can readily interdiffuse, leading to degradation of performance. This information has also led to the ability to control the factors that determine the onset temperature and direction of diffusion in complex multilayer structures.
Speaker: Ian Gentle (University of Queensland)
• 10:10 10:30
Morning Tea 20m NCSS Exhibition Space

#### NCSS Exhibition Space

• 10:30 12:30
Concurrent Session 1 - Radiotherapy NCSS Seminar Room

#### NCSS Seminar Room

Convener: Cameron Kewish (Australian Synchrotron)
• 10:30
Innovative solid state microdosimeters: Charge collection study and RBE evaluation in particle therapy 30m
Based on many years of experience in development of silicon-on-insulator (SOI) microdosimeter, the Centre for Medical Radiation Physics, University of Wollongong, has successfully developed a microdosimetric probe “MicroPlus” which is based on SOI microdosimeter. The microdosimeters with 3D micron sized sensitive volumes (SVs) mimicking dimensions of biological cells, known as the “Bridge” and “Mushroom” microdosimeters fabricated using MEMS technology [1,2]. The charge collection properties of the 3D SVs were investigated using Ion Beam Induced Charge technique with 5.5MeV He2+ microbeams at ANSTO. Well-defined SVs of cylindrical shape and uniform charge collection was observed in the 3D mushroom microdosimeters. The silicon microdosimeters demonstrated extremely high spatial resolution and were used for measuring the lineal energy distribution of a proton pencil-beam scanning (PBS) and passive scattering system at the MGH Proton Beam Therapy Center, USA [3] as well as to evaluate the radiobiological effectiveness (RBE) of 290MeV/u 12C, 180MeV/u 14N and 400MeV/u 16O ions at Heavy Ion Medical Accelerator in Chiba, Japan. The dose-mean lineal energy, yD measured using the SOI microdosimeters irradiated by 131.08 MeV proton PBS in water was 2keV/µm in the plateau region, and increasing to 9 to 10keV/µm at the end of the BP leading to RBE (2Gy) increasing from 1.1 to 1.7. For a 180MeV/u 14N and 400MeV/u 16O pristine BP, the yD values increased dramatically to 438keV/µm and 381keV/µm at the distal edge of the BP, respectively.
Speaker: David Bolst (UOW)
• 11:00
Sub-cellular X-ray microbeam irradiation on the XFM Beamline: A pilot study to explore project feasibility 15m
In modern radiobiology, the fine control provided by microbeams allows one to map radiosensitive sites within cells and study the biological effects delivered by low doses. Microbeams are also an important tool in radiotherapy, although limited to large accelerator facilities due to the high flux source required to deliver a reasonable dose rate. The number of such facilities has been growing steadily around the world, however most use charged heavy ion microbeams and does not support using low-dose, soft X-ray beam microprobes. We aimed to establish a protocol for sub-cellular irradiation of adherent mammalian cancer cells. The microbeam probe uses low energy Synchrotron radiation ($12.9~keV$) from the X-ray Fluorescence Microscopy (XFM) beamline at the Australian Synchrotron in Clayton, Melbourne. This has never been done before on the XFM. We were able to design a setup with the goal of being able to induce double stranded breaks to cells for study in DNA damage and repair, in particular using the $\gamma$-H2AX protein immune-histochemical assay to pinpoint sites of double strand breaks (DSBs). If even marginally successful, the Australian Synchrotron will become one of a few facilities in the world that can use synchrotron X-ray radiation for microbeam in-vivo cell irradiation experiments requiring exquisite control on dose rate and spatial resolution. This can provide benefits to users in regards to accessibility and convenience, as well as promoting the Australian Synchrotron through citations as a first-class research organisation.
Speaker: Mr. Stephen How (RMIT)
• 11:15
Characterisation of PNP Silicon Strip Detector for Microbeam Radiation Therapy 15m
Synchrotron Microbeam Radiation Therapy (MRT) is a novel radiotherapy modality wherein synchrotron generated X-rays are passed through a multi-slit collimator to produce an array of parallel micron scale microbeams. MRT capitalizes on the improved tolerance of healthy tissue over cancerous tissue for spatially fractionated high flux fields.As such, MRT shows promising potential in improving the clinical outcomes of patients with otherwise inoperable brain tumors[1]. If MRT is to be implemented as a clinical treatment, then dedicated quality assurance (QA) procedures are required that necessitate specialised dosimetric systems. The unique profile and intensity of the microbeam array demands detectors with a large dynamic range, micrometre-scale spatial resolution, real time readout, good radiation hardness, and would ideally be waterproof.As such, Silicon Strip Detectors (SSD) are being considered for use in MRT[2]. In this work, a novel PNP SSD, Is characterised by means of current-voltage (IV), capacitance-voltage (CV) and Ion Beam Induced Charge (IBIC) collection measurements. These results will be compared with Sentaurus TCAD based simulations. The results of such studies will be used to determine the size of the sensitive volume of these detectors. The suitability of the device for MRT will be evaluated and full details will be presented. [1] D. N. Slatkin, et al, Microbeam radiation therapy., Med. Phys. 19 (6) (1992) 1395. [2]Pauline Fournier, et al, X-Treamdosimetry of highly brilliant X-ray microbeams in the MRT hutch of the Australian Synchrotron, Radiation Measurements, 2017,
Speaker: Mr. Andrew Dipuglia (University of Wollongong)
• 11:30
Biological dose-equivalence between synchrotron and conventional radiation therapy based on normal tissue toxicity 15m
Speaker: Mr. Lloyd Smyth (University of Melbourne, Epworth HealthCare)
• 11:45
In-vivo beam range verification in hadrontherapy using prompt gamma rays: a Geant4 simulation study 15m
Prompt gamma (PG) rays have been proposed for in-vivo beam range verification during treatment delivery. PG rays offer real-time tracking of the Bragg peak (BP), however their detection is challenging since they are generated from different nuclear reactions and have a broad energy spectrum with interference from neutrons and stray gamma rays. In this work, Geant4 Monte Carlo simulations have been employed to study the spatial, spectral and temporal characteristics of PG emission from a water phantom irradiated with protons, helium and carbon ions of varying energy. An ideal detecting sphere surrounding the phantom was used to investigate an angular preferential position and time-of-flight (TOF) (taken as the time from beam incidence on the phantom to detection of the secondary particle at the detecting sphere) properties for PG detection. Our results show that an energy window selecting only the PG peaks (prominently 4.44, 5.21 and 6.13 MeV from C-12, O-15 and O-16, respectively) could offer improved information for beam range verification. There is a preferential axial angular position for PG detection at a slight backward direction relative to the BP position. The PG TOF spectra were seen to change with varying beam energy, and hence beam range, suggesting a potential means for beam monitoring. Further investigation into different phantom materials and realistic PG detectors are underway. These studies would provide valuable information for the development of clinically suitable and reliable PG-based beam range systems.
Speaker: Ms. Melek Zarifi (Centre for Medical Radiation Physics, University of Wollongong)
• 12:00
Implementing a hybrid Geant4 Monte Carlo Dose Calculation Algorithm for Synchrotron Microbeam Radiotherapy into the Eclipse Treatment Planning System 15m
Synchrotron microbeam radiotherapy (MRT) is a novel, pre-clinical, radiotherapy modality with significant clinical potential. Before human clinical trials can begin, a full treatment planning system (TPS) for MRT must be developed. Eclipse from Varian Medical Systems, Inc. is currently the most widely used TPS in the clinic. Using the Eclipse Algorithm Application Programming Interface (EAAPI) provided through the Research License of Eclipse, we implement a hybrid Geant4 Monte Carlo (MC) dose calculation algorithm for MRT (publication pending). The hybrid algorithm makes use of Geant4 multithreading to reduce simulation time; however, since Eclipse is Windows only and Geant4 multithreading is not supported on Windows systems, we developed a method to connect the Eclipse station to our remote computer (running kubuntu version 16.04) via Secure Shell (SSH) tunnelling. The hybrid algorithm has been implemented into the Eclipse TPS and allows users to calculate peak and valley dose distributions for MRT through patient CT-data. Relevant algorithm parameters are modified from within the algorithm options menu, separating the planner from interacting with the remote machine entirely. The full functionality and familiarity of Eclipse is provided inherently.
Speaker: Mr. Liam Day (Royal Melbourne Institute of Technology)
• 12:15
Dosimetric verification of IMBL microbeams using Presage® dosimeters with laser fluorescence confocal microscopy 15m
Radiotherapy treatment for patients is the ultimate goal for the IMBL at the Australian Synchrotron. Some specific cancer patients have very poor survival rates due to the type and location of their tumour. Microbeam radiotherapy (MRT) offers the ability to improve treatment outcomes for these patients due to the nature of the small (typically 50 um with 400 um peak-to-peak spacing) highly collimated beams the synchrotron can produce. There is a greater difference in cellular response from healthy and tumour cells under these conditions than in conventional radiotherapy. In order to verify the doismetric properties of the microbeams and validate treatment plan calculations we have fabricated radiochromic Presage® dosimeters that are suitable for the dose (10 – 500 Gy) and energy range (~100 keV average) proposed for future microbeam treatments. The dosimeters were irradiated with microbeams on the IMBL and analysed using high resolution (up to 2.49 um / pixel) laser fluorescence confocal microscopy. The variation of peak-to-valley dose and beam width with depth along with the percentage depth dose and microbeam collimator output factor has been measured and compared to calculated values of the treatment planning system.
Speaker: Mr. Frank Gagliardi (William Buckland Radiotherapy Centre)
• 10:30 12:30
Concurrent Session 1: Advanced Materials 1 Oliphant Auditorium

#### Oliphant Auditorium

Convener: Rosalie Hocking (James Cook University)
• 10:30
Optimising precipitate distribution in a strip cast steel using small angle neutron scattering 30m
One of the main strengthening contribution in low alloy steel comes from the formation of precipitates at the nano-scale. Understanding and controlling the precipitate formation kinetics in these alloys is crucial for prime alloy design. The characterisation of precipitates is commonly carried out using local observation techniques such as transmission electron microscopy (TEM) and atom probe tomography (APT). These techniques are powerful in studying the nature of precipitates, their size distribution and their morphology. However, these techniques analyse a small volume which limits the measurement statistics. Small angle neutron scattering (SANS) is a bulk measurement technique that analyses a large volume and provide quantitative information on the precipitate size and volume fraction. The combined use of complementary characterisation techniques such as TEM, APT and SANS is extremely powerful in providing the full characterisation of precipitates. In this study, precipitation is investigated in a copper containing steel produced via direct strip casting. The accurate interpretation of the SANS patterns depends upon correct knowledge of the precipitate composition. APT results shows that the composition of the precipitates vary as a function of precipitate size. A new fitting is proposed that incorporates a distribution of contrast factors as a function of precipitate size. TEM is finally used to image the precipitate distribution. A mechanical model is used to find the best precipitate distribution and hence optimal heat treatment conditions that yield optimal mechanical properties of these steels.
Speaker: Dr. Thomas Dorin (Institute for Frontier Materials)
• 11:00
Temperature Modulated Elastic Frustration in Spin Crossover Frameworks 15m
Spin crossover (SCO) materials can be converted between two local spin states (high and low spin) with differing magnetic, optical, electrical and structural properties. Iron(II) complexes show a particularly assorted set of SCO behaviours including rare multi-step spin transitions which are sought after as they lead to high order data storage possibilities. We have developed a tunable multistep SCO platform whereby tailored host-host and host-guest interactions can be exploited to moderate step number (Figure 1) [2-5]. Detailed variable temperature structure-function charcterisation reveals that elastic frustration underpins this effect. [1] Y. M. Klein, N. F. Sciortino, F. Ragon, C. E. Housecroft, C. J. Kepert, S. M. Neville, Chem. Comm. 2014, 50, 3838-3840. [2] M. J. Murphy, K. A. Zenere, F. Ragon, P. D. Southon, C. J. Kepert, S. M. Neville, J. Am. Chem. Soc. 2017, 139, 1330-1335. [3] N. F. Sciortino, K. A. Zenere, M. E. Corrigan, G. J. Halder, G. Chastanet, J.-F. Létard, C. J. Kepert, S. M. Neville, Chem. Sci. 2017, 8, 701-707. [4] N. F. Sciortino, F. Ragon, K. A. Zenere, P. D. Southon, G. J. Halder, K. W. Chapman, L. Piñeiro-López, J. A. Real, C. J. Kepert, S. M. Neville, Inorg. Chem. 2016, 55, 10490-10498.
Speaker: Dr. Suzanne Neville (UNSW)
• 11:15
An Unexpected Structural Phase Transformation in Non-Stoichiometric Ternary Uranium Oxides: Is the 2nd Law of Thermodynamics Broken? 15m
The plethora of fission daughters that form after prolonged fission of UO2 nuclear fuel leads to the formation of environmentally hazardous and potentially dangerous, secondary phases. Ternary uranium oxide materials form the majority of these phases, and despite the prolonged use of nuclear reactors, there is a paucity of information relating to the structure-property relationships of these. We have identified an interesting type of ternary system of the form AUO4, A = α-Sr or Ca. Both α-SrUO4 and CaUO4 adopt a rhombohedral structure in space group R-3m. α-SrUO4 undergoes an unusual phase transformation above 600 oC involving the formation of disordered oxygen vacancy defects and reduction of uranium prior to transformation to its orthorhombic stoichiometric form. CaUO4 does not display such a transformation, but defects can be engineered by partial substitution of Ca2+ ions by Sr2+ in the solid solution α-Sr1-xCaxUO4. Remarkably when heated under reducing conditions, α-SrUO4-x, which contains disordered oxygen defects, undergoes a reversible first order phase transformation that involves the ordering of oxygen defects and lowering of crystallographic symmetry forming a triclinic structure in space group P-1. This result, which implies entropy is being decreased as temperature increases, could be replicated in CaUO4 and for the solid solution α-Sr1-xCaxUO4. This presentation will describe the remarkable structural chemistry uncovered in this series using ab initio calculations and experimental methods. This appears to be the first in situ study of a uranium oxide using flowing 100 % H2 to 1000 oC at any Synchrotron beamline.
Speaker: Mr. Gabriel Murphy (University of Sydney and ANSTO)
• 11:30
High Resolution Probing of Carbon Nanotube Energy Level Structure using Valence Band XPS 15m
Single walled carbon nanotubes (SWCNTs) are a remarkable material that can be metallic or semiconducting depending upon the arrangement of carbon atoms in the cylinder, defined by chirality. Until now, the exact energy levels of pure SWCNTs samples have not been experimentally determined due to the lack of separation techniques of the carbon nanotubes. We have prepared chirality pure SWCNT samples via purification of mixed commercial powders. Purity and optical properties of the purified SWCNTs were determined via UV-Vis-NIR absorption, Raman and 2D photoluminescence spectroscopy. The electronic structure of the samples was further investigated by valence band x-ray photoemission spectroscopy at the Australian Synchrotron (VBXPS). VBXPS analysis was used to determine the binding energy of Van Hove singularities in the SWCNT band structure that had not previously been experimentally observed. These findings will assist in the use of semiconducting SWCNTs in various applications including photovoltaics.
Speaker: Dr. Cameron Shearer (Flinders University)
• 11:45
The Architecture of Collagen and its Biomechanical Response – Small Angle X-ray Scattering Studies 15m
Natural tissues consisting mainly of collagen are strong and elastic and have suitable properties for a wide range of medical and industrial uses. The architecture of collagen in natural biomaterials depends on the organ harvested, species, and age of the animal. These tissues can be used to manufacture a wide range of medical and industrial materials such as scaffolds for tissue engineering and skin reconstruction, leather and heart valve replacements. The chemical and mechanical processes undertaken in the manufacturing process can alter the structural and physical properties of the materials. Small angle X-ray scattering studies have investigated the structure of native and processed tissues and the relationship between structure and mechanical properties for bovine pericardium, ovine forestomach, porcine dermis and leather. SAXS was used to characterize the collagen fibril orientation, diameter, and d-spacing. In situ mechanical tests were done with a custom built stretching machine on the SAXS beamline and tear and tensile strength measurements provide mechanical properties of the materials. It was found that the fibril orientation in-plane is a key determinant of tear strength. Fibril orientation was found to be affected by the hydration of skin and the d-spacing has been shown to increase with the addition of oil in manufacturing processes. This knowledge informs the selection of natural materials for applications with specific mechanical requirements. Manufacturing processes can be modified to optimise the final physical properties of the material suitable for its intended use.
Speaker: Dr. Katie Sizeland (Australian Synchrotron)
• 12:00
Structure and Bonding in Iridium and Osmium Perovskites 15m
Ir and Os oxides are of interest due to their novel magnetic properties and potential applications. The nominal spin, S, of the cation can be strongly modified by spin-orbit coupling. The ground state is further influenced by the on-site Coulombic interaction (U) and bandwidth (W) both of which are sensitive to the symmetry of the cation. Crystallography plays a critical role in establishing precise and accurate crystallographic and magnetic structures for Ir and Os oxides Structural studies of solid solutions of the type Ba2-xSrxYMO6 (M = Os or Ir) demonstrate these two series exhibit the same sequence of structures with the symmetry lowering from cubic to monoclinic associated with increased tilting of the corner sharing octahedra. Magnetic susceptibility measurements for the Ir oxides showed no evidence for long range magnetic ordering, an observation that was supported by neutron diffraction measurements demonstrating a Jeff = 0 ground state [1]. Conversely the Os oxides are magnetic. Magnetic susceptibility measurements show a well-defined maximum corresponding to an antiferromagnetic transition for all compositions. The Neel temperature decreases from 74 to 54 K as the Ba content, and hence symmetry, is increased. The observed magnetic moment is insensitive to the precise Ba content but is significantly reduced from that expected a half-filled t2g3 electron configuration, from 3.87 to ~ 3.0 μβ due to the combined effects of spin-orbit coupling and covalency. The structures and magnetic properties of these and related Ir and Os oxides will be discussed.
Speaker: Prof. Brendan Kennedy (The University of Sydney)
• 12:15
Characterising the interfacial interaction in an acetylated nanocrystalline cellulose / polylactic acid composite by synchrotron FTIR microspectroscopy 15m
Polylactic acid (PLA) based bio-composites offer hope for designing and developing sustainable biomedical implants like artificial joints and tissues. An important aspect in designing such implants lies in their biocompatibility, together with their strength and physical properties, when compared to natural ligaments and tendons. Nanocrystalline cellulose (NCC) is a powerful reinforcing agent, primarily because of its high strength and elasticity and we have studied composite materials based on PLA with cellulose filler. Although NCC offers a potential reinforcement to the PLA matrix, a challenge remains in dispersing the particles sufficiently well in the polymer matrix, and we have employed surface acetylation of NCC particles to enhance dispersion and enhance interfacial interaction between the PLA matrix and NCC filler. The spatial distribution of the components of acetylated nanocrystalline cellulose (AC-NCC) in polylactic acid (PLA) was studied by synchrotron Fourier Transform Infrared (FTIR) microspectroscopy. Microtomed sections of AC-NCC in PLA showed localized carbonyl stretching (νC=O) absorbance characteristic of the cellulose acetylation, and this was observed on the surface of larger AC-NCC particles. A shift in the νC=O IR absorption peak of AC-NCC in PLA, relative to unblended AC-NCC was observed, indicating an intermolecular interaction between AC-NCC and PLA matrix. Acetylation can therefore potentially improve the performance of the composite, enabling linkages between carbonyl groups, establishing a good stress transfer between the filler and the matrix. This is the first reported chemical imaging of acetylated nanocrystalline cellulose-based composite materials using synchrotron FTIR microspectroscopy.
Speaker: Dr. Mark Tobin (Australian Synchrotron)
• 10:30 12:30
Concurrent Session 1: Technique Development 1 MBI Auditorium

#### MBI Auditorium

Convener: Dr. Elodie Rousset (University of Melbourne)
• 10:30
Contacts that leave traces: Synchrotron IR microscopy studies of forensic exchange evidence 30m
Locard's Exchange Principle is a key tenet of forensic science, and is relied upon by forensic investigators in order to establish links between persons, objects and locales. This presentation provides an overview of our studies utilising the Infrared beamline at the Australian Synchrotron to study various forms of exchange evidence, including automotive paint [1-3] and the chemical composition of latent fingermarks [4]. Synchrotron infrared (IR) microscopy is ideally suited for this research due to its high spatial resolution and improved sensitivity compared to conventional IR microscopy. [1] Maric, M., van Bronswijk, W., Lewis, S. W., & Pitts, K. (2014). Synchrotron FTIR characterisation of automotive primer surfacer paint coatings for forensic purposes. Talanta, 118, 156-161. [2] Maric, M., van Bronswijk, W., Lewis, S. W., Pitts, K., & Martin, D. E. (2013). Characterisation of chemical component migration in automotive paint by synchrotron infrared imaging. Forensic Science International, 228, 165-169. [3] van der Pal, K., Sauzier, G., Maric, M., van Bronswijk, W., Pitts, K. & Lewis, S.W., (2016). The effect of environmental degradation on the characterisation of automotive clear coats by infrared spectroscopy. Talanta, 148, 715-720. [4] Fritz, P., van Bronswjik, W., Lepkova, K., Lewis, S. W., Lim, K. F., Martin, D. E., & Puskar, L. (2013). Infrared microscopy studies of the chemical composition of latent fingermark residues. Microchemical Journal, 111, 40-46.
Speaker: Prof. Simon Lewis (Curtin University)
• 11:00
Opportunities and Challenges for Macromolecular Crystallography at the AS. 15m
The deployment of the Eiger16M detector on the MX2 beamline at the AS was a huge milestone for the MX user community. It has created a range of new opportunities for users but there are also challenges to overcome. Installation of 14 nodes into the ASCI cluster are under way. This upgrade in processing power is critical to provide real-time data analysis so that users can make better experimental decisions while their crystal is on the beamline. A separate project is under way to reduce sample loading time for the sample robots. These two capabilities will allow the full capabilities of the Eiger to be realised by the user community. Challenges remain over the ageing user GUI data volumes, sample handling, and users being able to view and manage metadata about their many samples. With users able to bring hundreds of crystals and collect hundreds of datasets per person per day systems are needed to allow collation of data and abstraction of the instrument from experimental control. How users access raw data online is being improved as are the data compression and storage systems. The development plans for both MX beamlines will also be discussed and the role for the proposed MX3 beamline.
• 11:15
Chemical Crystallography at the Australian Synchrotron MX beamlines 15m
The macromolecular (MX) beamlines at the Australian synchrotron are mixed use between the structural biology and chemical crystallography (CX) communities. The deployment of a 16M Eiger detector (funded by Australian Structural Biology laboratories and Australian Cancer Research Foundation) has changed the ‘standard’ MX2 collection for CX from 1° oscillation in 1 second over 360° which takes **~15 min** with the beam attenuated to give a balance of resolution vs detector overloads to a new shutter less 360° oscillation yielding 3600 frames in **36 sec**. This increase in data volume and experiment turnaround time has led to a number of challenges for the workflow for the users and highlighted the biggest dead time for beam is not collection but; search and secure for hand mounting, and robot sample change time for automated sample handling including remote use. Indicative use of MX2 for hand mounting in a 24 hr experiment (preferred by CX), was 188 completed searches. Maximum robot mounted samples over the same duration is 288. With a robot upgrade under development to take sample change times from ~4 min to ~30 sec, and it is anticipated that MX1 will also receive a detector upgrade. This increase in throughput is having an impact of analysis on the experiment to be displayed in real time and deliver autoprocessed data in a timely fashion (new computational hardware is on its way). Given these dramatic increases in experimental throughput, what are the addition opportunities that may be embraced by the crystallographic community in Australia?
Speaker: Dr. Jason Price (Australian Synchrotron)
• 11:30
Scientific Highlights from QUOKKA, the 40 m Pinhole SANS Instrument, at OPAL 15m
QUOKKA is a pinhole SANS Instrument at the OPAL reactor serving the growing needs of both domestic and international users. The instrument is versatile and can be equipped with a range of sample environments suitable to varied scientific disciplines. Here we present a selection of recent scientific highlights, including work on protein kinetics, steels, food science and soft matter.
Speaker: Dr. Kathleen Wood (Australian Nuclear Science and Technology Organisation)
• 11:45
Focal Plane Array IR imaging at the Australian Synchrotron 15m
Combination of IR microscopes with multi-pixel Focal Plane Array (FPA) detectors, high magnification optics and synchrotron sources showed great promise with the development at SRC and NSLS beamlines, providing tissue scale imaging at subcellular resolution. Since the closure of SRC and NSLS, progress on IR imaging on third generation synchrotron sources with smaller photon extraction angles has shown that several challenges exist, including the need to spread the well-focused beam across the detector area and the inherent spatial structure of the de-focused synchrotron beam. We have followed the approach used at NSLS, whereby the extracted fan of radiation was split into four equal beams and re-configured into a 2x2 “bundle”. The necessary photon flux was achieved by combining the beam from IR Microspectroscopy and THz/Far-IR beamlines, providing a horizontal beam aperture of 58 mrad with piezo control of four focusing mirrors, enabling in-vacuum refinement of the beam alignment through Bruker interferometer and Hyperion microscope. The microscope was operated in transmission mode with a 20x (0.58 NA) condenser and 52x (0.65 NA) objective, providing a pixel sampling area of 0.77x0.77 µm2. Depending on the requirement of the experiment, the FPA detector was either read out across the full 64x64 frame, or cropped to 32x32, or 16x16 pixels. Samples including polymer test target, tissue sections, live micro-algae cells and fixed adipocytes were successfully imaged, with the FPA made available for the first time for user experiments at Australian Synchrotron.
Speaker: Dr. Jitraporn (Pimm) Vongsvivut (Australian Synchrotron)
• 12:00
Polarised Neutrons for Material Science Research at ANSTO 15m
Polarised neutron scattering can definitively identify magnetic structures and dynamics, and separate the structural signal and the spin-incoherent scattering in hydrogen-rich materials. At ANSTO, our project to incorporate this capability to a wide suit of instruments is coming to fruition. User research experiments using polarised neutrons have recently been carried out to study multiferroic and magnetostrictive materials on the TAIPAN thermal triple-axis spectrometer and WOMBAT high-intensity diffractometer, and from an earlier time, magnetic multilayers on the PLATYPUS reflectometer. We have now also completed the deployment and test on the PELICAN cold-neutron chopper spectrometer, QUOKKA SANS instrument and SIKA cold triple-axis spectrometer. Condensed matter research experiments will be carried out on those three instruments in the first half of 2018. The ECHIDNA high-resolution diffractometer is the next instrument to acquire this capability. Our development focus is now on providing user support to plan experiment, reduce data and analyse data: Rather than a surveying technique, a polarised neutron experiment is often done in the regions of interest identified using unpolarised neutron measurements. The type of polariser and analyser (often polarised Helium-3 based) would affect what and how the measurements will be done. And polarised neutron data reduction and analysis would add a level of complexity to the process. This presentation will provide an overview of the capabilities available, some of the experiments that had been carried out and the key factors to consider in planning an experiment and reducing the data.
Speaker: Dr. Wai Tung Lee (Australian Nuclear Science and Technology Organisation)
• 12:15
Use of Far Infrared Spectroscopy for the use of Explosives Detection and Identification 15m
Improved methods for the detection and identification of explosives are always desirable to ensure the safety of not only the public but screening and law enforcement personnel. This is particularly important in areas such as airports or customs mail screening, where personnel are coming in close contact with unknown packages daily. Current techniques such as x-ray imaging and swab testing still involve personnel coming into contact with the suspicious package though pre/post analysis handling which in some cases may pose a risk. The development of far infrared (Far-IR) technology could remove this risk as it may allow for a standoff analysis of a suspicious package to not only confirm the danger but also identify it, all without the direct handling of the package. This project explored this possibility by analysing explosives and precursors commonly found in Home Made Explosives (HMEs). This could be done with standard IR techniques however, Far-IR offers something Near to Mid-IR cannot, and that is the ability to analyse through the packaging of the suspicious item. Therefore, additionally we have investigated the potential Far-IR has in this application with a variety of common packaging materials and energetic materials. In doing so clear advantages have been identified with the use of Far-IR techniques in comparison with Near to Mid-IR.
Speaker: Mr. Roy Lehmann (Flinders University)
• 12:30 13:30
Lunch & Poster Exhibition NCSS Exhibition Space

#### NCSS Exhibition Space

• 13:30 15:00
Concurrent Session 2: Biological Systems Oliphant Auditorium

#### Oliphant Auditorium

Convener: Dr. Malinda Salim (Monash Institute of Pharmaceutical Sciences)
• 13:30
The story of two stones – nuclear techniques reveal the secrets of renal calculi. 30m
An interdisciplinary approach to investigation of samples and phenomena from various possible angles, and integration of the results obtained into one study is now common in many fields of science. Biomedical research nowadays is attracting methods from what used to be remote disciplines of science as well. Here I present a case study of two human kidney stones with the help of a number of nuclear and related techniques as a demonstration of complementary capabilities. Two stones were obtained from two separate patients in Holland and submitted to ANSTO for complex investigation. Apart from standard optical microscope examinations, they were subject to X-ray micro-CT scans, neutron diffraction scans, X-ray diffraction study (XRD), PIXE, scanning electron microscope with high resolution (SEM), QEMSCAN® (Quantitative Evaluation of Minerals by SCANning electron microscopy by analysing low-count energy-dispersive X-ray spectra (EDX) in combination with back-scattered electron (BSE) brightness), and finally accelerator mass-spectrometry (AMS) radiocarbon analysis. Integration of results has proven their cross-reliability and robustness, and allowed to determine the time frame of stones growth, as well as observe variability in their formation. The findings are unique and first of their kind in this field of study, allowing better understanding of what triggers this ailment, and how to control and possibly reverse the condition. Some preliminary results of on-going further studies are also presented.
• 14:00
PROTEIN STABILITY IN NON-STOICHIOMETRIC PROTIC IONIC LIQUID SOLVENTS 15m
Ionic liquids can have a stabilizing or destabilizing effect on proteins, which is strongly dependent on the cation and anion of the IL.1 The ILs can be chosen and tailored to serve as a beneficial solvent for enzymatic reactions, protein storage, and other protein-based applications.2 Aqueous solutions containing ILs have successfully been used to stabilize, crystallize, denature and form Amyloid fibrils of various proteins.3 The aim here is to develop detailed structure-property relationships between different protic ionic liquid , cations and anions and their ability to stabilize proteins. The quantitative approach will enable direct comparison of protein properties between these IL and IL-water solvents in conventional aqueous systems. Our group has recently explored the protein-IL interactions for lysozyme in four protic ionic liquids (PILs).4 Here we extend that research to Lysozyme, Trypsin, Amylase and Beta-Lacto globulin in 8 alkyl ammonium stoichiometric and non-stoichiometric PIL solutions. The samples were characterized using small angle X-ray scattering (SAXS), IR, DSC and activity assays. The radius of gyration (Rg) and Kratky plots from the SAXS data were used to screen the data to determine under which conditions the proteins were folded.Of the proteins, it was found that lysozyme and trypsin were stable across a broader range of solvent conditions than Amylase and Beta Lacto globulin. This work will enable the role of different ions, pH and ionicity in PIL solutions for different proteins, and has implications for the pharmaceutical and industrial applications
Speaker: Mrs. Radhika Arunkumar (RMIT University)
• 14:15
Simultaneous X-ray fluorescence and scanning X-ray diffraction microscopy imaging the metal distribution and structural architecture within tissues 15m
Immunohistology with immunofluorescence is a technique fundamental to everything from basic biology to in-vivo diagnostics. Optical immunofluorescence is limited to the localisation and detection of up to 10-12 parameters. Extending into the X-ray regime, via X-ray fluorescence microscopy (XFM) using metal-conjugated antibodies for contrast, has the potential to vastly increase the number of parameters measured through the use of different types of labelling. There are >70 different metals routinely conjugated to antibodies for CYTOF, available from several commercial suppliers. Thus, there is a large and growing range of reagents that could be applied to the XFM approach. Thin sections of mouse organ tissue were stained with metal-conjugated antibodies in various concentrations and combinations, with the aim of imaging the location of natural killer T (NKT)-cells. While NKT cells are present in most tissues, their tissue location and interactions with other immune cell types are poorly defined [1]. This requires multi-parameter analysis and deep tissue imaging at a level that is currently not achievable with two-dimensional immunofluorescence microscopy alone. We present the results of synchrotron radiation multimodal immune imaging, combining XFM with ultra-high-resolution scanning X-ray diffraction microscopy (SXDM) to image the tissue architecture. Perspectives for future correlative SXDM & XFM at the Australian Synchrotron will be discussed. [1] Godfrey, D.I., Uldrich, A.P., McCluskey, J., Rossjohn, J. and Moody, D.B., The burgeoning family of unconventional T cells, Nature Immunology 16, 1114-1123 (2015).
Speaker: Dr. Cameron Kewish (Australian Synchrotron)
• 14:30
A multimodel approach to Babesia bovis diagnosis 15m
Babesia bovis is an apicomplexan parasite similar to the malaria parasite that infects cattle in tropical regions worldwide, which leads to mortalities, abortions and a reduction in meat and milk production. It is transmitted to its vertebrate host by tick bites. Tick control, prevention and treatment are expensive and there are only cost-intensive (polymerase chain reaction) or human error-prone (microscopy) diagnostic methods available. (Schnittger et al. 2012) Synchrotron Fourier transform infrared (FTIR) microspectroscopy in combination with chemometric data analysis has been applied in our group for various biomedical purposes including research on malaria. (Webster et al. 2009) There are two facets to this study: 1. Investigation of phenotypical changes in B. bovis infected samples We explore Synchrotron FTIR microspectroscopy to elucidate B. bovis mediated biochemical changes in cattle red blood cells (cRBCs) that lead to characteristic changes in the IR spectra. The results were correlated to atomic force microscopy and Raman microspectroscopy studies, two methods that allow for the collection of high spatial resolution IR and Raman spectra, respectively. 2. FTIR for B. bovis diagnosis Attenuated total reflectance (ATR)-FTIR spectroscopy has previously proven very high utility for malaria diagnosis (Khoshmanesh et al.). We established ATR-FTIR with chemometric data analysis for the detection of B. bovis in cultured cRBCs. Combined with the findings from the phenotypical studies we can assign characteristic spectral changes to changes in the biochemical composition of a sample. This method can be transferred to the field for simple and quick diagnosis of babesioses.
Speaker: Dr. Anja Ruether (Monash University)
• 14:45
MULTI-MODAL IMAGING TECHNIQUES TO STUDY THE CHEMICAL BIOLOGY OF MEMORY LOSS DURING AGEING 15m
Australia is facing a major health and economic crisis from the high incidence of dementia in our ageing population. To develop better therapies and promote improved lifestyle strategies to mitigate this health crisis, greater understanding of the biochemical pathways that lead to memory loss during ageing is required. Conventional microscopies reveal important information about cellular and sub-cellular structure, as well as the distribution of “stainable” targets, such as individual proteins. However, many biochemical parameters cannot be studied with these techniques. For example, no imaging method exists for small and mobile molecules or diffusible ions, K+ and Cl-. There has been much improvement in the development of fluorescence probes for Ca2+ and labile metal pools (Fe, Cu, Zn). However, although compatible with cell culture studies, the probes are often incompatible with animal models. Indeed, despite extensive investigation of the role of Fe in brain disease, imaging Fe in the brain is almost exclusively limited to detecting Fe storage (Ferritin, Perl’s stain) or Fe transport (transferrin). This presentation will discuss advances in recent synchrotron imaging techniques such as Fourier transform infrared spectroscopic imaging (FTIRI) and X-ray fluorescence microscopy (XFM). These techniques allow direct imaging of important biochemical parameters such as: lactate, lipids, and protein aggregates (FTIRI), ions and metals such as Cl-, K+, Ca2+, Fe, Cu, Zn (XFM). This presentation will discuss application of these techniques, which revealed insight into altered biochemical pathways that occur in a murine model of accelerated ageing, senescence accelerated murine phenotype (SAMP8).
Speaker: Dr. Mark John Hackett (Curtin University, Institute for Functional Molecules and Interfaces)
• 13:30 15:15
Concurrent Session 2: Nanomaterials & Nanotechnology
Convener: Chris McNeill (Monash University)
• 13:30
In situ SAXS investigation of ion track nano-pore etching in polymer membranes 30m
Membranes containing nanopores have many applications for ultra-filtration, bio- and medical sensing, nano-fluidics, and nano-electronic devices. These applications require pores to be nano-engineered with controlled shapes and uniform sizes. Nanopore membranes with extremely narrow pore size distributions can be fabricated in many polymers using high-energy ions and chemical etching, yielding so called ‘track-etched membranes’. The crucial step for the fabrication of these membranes is the etching process. It determines not only the final size of the nanopores, but also their uniformity and shape. While the technique is commercially used for the fabrication of nanopore membranes, a detailed understanding of the track etching process is still lacking. We have developed *in situ* etching capabilities for small angle x-ray scattering (SAXS) measurements at the Australian Synchrotron to study the detailed track etching kinetics of nanopores. In combination with numerical modelling of the 2D SAXS patterns, a reconstruction of complex pore morphologies is achievable. The presentation will provide details of the measurement setup and present results on ion track etching in polycarbonate (PC) using NaOH. The initial stage of pore formation is characterised by etching along the ion track with a rate three orders of magnitude higher than in the radial direction, leading to the formation of cylindrical pores. Controlled mixing of the NaOH with methanol enhances the radial etching rate, resulting in more conically shaped pores. Future perspectives including the applicability of the *in situ* measurement cell beyond track etching will be outlined.
Speaker: Dr. Patrick Kluth (Australian National University)
• 14:00
What Geochemistry Teaches us About Catalyst Design 15m
One of humanities biggest challenges for the 21st century is to replace our dependence on fossil fuels and produce energy sustainably from non-CO2 emitting sources. One of the most promising approaches to this challenge is to design catalysts from earth abundant materials capable of mediating key chemical reactions including water oxidation; the oxidation of hydrogen and the reductions of protons and carbon dioxide. Some of the most promising catalyst materials for these reactions are metal oxides and metal sulfides, which commonly exist in nature. Despite the fact that these materials are “common” their reactivity is often very poorly understood. This may in-part be because of our reliance on x-ray crystallography as means to study structure. In nature many common materials are highly disordered with substantial impurities effecting their “order”, stability and subsequent reactivity. In our work we have been able to engineer two series of metal oxide water oxidation catalysts that systematically differ in their degrees of disorder. By making metal oxides more disordered we can make them more reactive, stronger oxidants, and in some cases better catalysts. Importantly, our results point to previously unrecognised correlations between “sacrificial” and “catalytic” chemistry that have implications to both catalyst design and clues to a possible role of geochemical cycles in early small molecule transformations important for life’s beginning.
Speaker: Rosalie Hocking (James Cook University)
• 14:15
Structural and optical properties of nano-porous GaSb prepared by swift heavy-ion irradiation 15m
GaSb is a narrow band gap semiconductor used in many optoelectronic devices such as light emitting diodes, photodetectors, and diode lasers. We have recently discovered the evolution of fascinating nano-porous structures in GaSb following swift heavy ion (SHI) irradiation. Porous semiconductors differ significantly in their physical and chemical properties from their bulk counterparts, due to their microstructure. The controlled fabrication of porous semiconductors thus paves the way for the development of new materials with application specific properties, e.g., increasing the light absorption for more efficient thermophotovoltaic applications. GaSb films with a thickness of 2 μm (on InP substrates) were irradiated with different fluences and incidence angles with 185 MeV Au-ions at the ANU Heavy Ion Accelerator Facility. The microstructure of the porous material dependents non-monotonically on the fluence and incident angle of the ion beam. We are investigating the structural and optical properties of nano-porous GaSb formed by SHI irradiation using a combination of high resolution structural characterisation techniques including synchrotron based small- and wide-angle x-ray scattering and extended x-ray absorption fine structure, as well as lab-base Raman- and FTIR-spectroscopy. In contrast to low energy ion irradiation, the SHI process is more efficient, induces less disorder in the material and do not show any sign of homo-polar bonding typical for amorphous materials under ion irradiation. Furthermore, X-ray diffraction and Raman-spectroscopy reveal a fluence regime where small (<10 nm) crystallites inside the pore walls are created.
Speaker: Dr. Christian Notthoff (The Australian National University)
• 14:30
Uncovering phase boundaries in ternary piezoelectric ceramics 15m
Piezoelectrics are used in a wide variety of technology applications and currently their best performing compositions are lead-based. Legislative requirements will impose serious restrictions on the use of these lead-based materials in consumer devices over the coming years. Currently no viable lead-free alternative exists that operate over similar environmental ranges to existing lead-based materials. It is well accepted that the electro-mechanical properties of piezoelectrics are enhanced at Morphotropic Phase Boundaries (MPBs). Locating these phase boundaries can be difficult using traditional routes. A potential pathway for the discovery of otherwise unknown phase boundaries in higher order solid solutions is through combinatorial techniques. This involves the rapid synthesis and analysis of large numbers of compositions, through many combinations of a relatively small number of starting compounds. A powder layering method was used to prepare binary combinatorial samples within the lead-free ternary system BTxSTyBNTz (where BT = BaTiO3, ST = SrTiO3, BNT = Bi0.5Na0.5TiO3 and x + y + z = 1). Scanning beam synchrotron x-ray diffraction was then used to analyse the structure as a function of composition to map out potential phase boundaries where the piezoelectric properties of the ceramics are expected to be a maximum.
Speaker: Mr. Frederick Marlton (Student)
• 14:45
Inelastic Neutron Scattering Studies of δ-Bi2O3-related Oxide-ion Conductors 15m
Inelastic neutron scattering is the only experimental technique that simultaneously probes ionic diffusion (as quasielastic neutron scattering, QENS) and lattice dynamics (as a generalised density of states, GDOS). In solid-state ionic conductors where the diffusing species has a predominantly incoherent neutron scattering cross section – i.e., H – key parameters describing diffusion can be extracted directly by modelling the form of the QENS. QENS analysis is a far more complex (and unresolved) problem when the diffusing atoms have significant coherent cross-sections, such as O and Li. However, it is possible to interpret QENS indirectly in such cases by using the experimental GDOS to validate ab initio dynamics simulations, then interrogating the simulations to identify diffusion mechanisms. This is obviously most effective when the experimental signal is strong, i.e., conductivity is high. In the case of oxide-ionic conductors, this points to stabilised versions of δ-Bi2O3. Here, we present new results for a series of cubic δ-Bi2O3-related compounds with (3+3)-D incommensurately modulated structures. We identify a mechanism by which oxide ions migrate through continuous and nearly isotropic channels. The results are compared to conductivity data and theoretical models for pure δ-Bi2O3, and used to suggest chemical modifications that could maximise performance and cycling stability.
Speaker: Dr. Chris Ling (University of Sydney)
• 15:00
Structural investigation of solid lipid nanoparticles using small angle neutron scattering 15m
Suspensions of solid lipid nanoparticles (SLNs) stabilized with emulsifiers have been investigated thoroughly since their inception in the 1990s. These are emulsions at high temperature, when first prepared, that upon cooling crystallize predominantly into SLNs. Our group reported a novel microwave-assisted microemulsion-based technique to prepare these SLNs. Our previous investigations revealed that SLNs of 200-300 nm were prepared by this novel technique. Preliminary multi-angle SLS/DLS studies indicated core-shell type of SLNs. Further investigation on drug release data from drug-loaded SLNs indicated that SLNs may have different structures (drugs with different chemistries result in different structures). Although the results gave many useful indications, our understanding about the location of drug within and/or on the surface of the SLNs is still uncertain. To understand the structure of SLNs in presence and absence of drug, contrast variation SANS experiments were conducted on suspensions of hydrogenated stearic acid SLNs (loaded with hydrogenated and deuterated drugs) in D2O. SANS data was collected at low (with lens optics), middle and high Q to cover Q range 0.0007 to 0.5 Å−1 (this corresponds to large size range of 1 nm to 500 nm) on Quokka SANS instrument at ANSTO. The experiments were performed at two temperatures 25˚C and 37˚C. Quokka data showed that SLNs may have different structures at different temperatures. This is particularly important given that the structure influences the stability and drug release properties of the nanoparticles.
Speaker: Dr. Rohan Shah (Department of Chemistry and Biotechnology, Swinburne University of Technology)
• 13:30 15:15
Concurrent Session 2: Technique Development 2
Convener: Dr. Kathleen Wood (Australian Nuclear Science and Technology Organisation)
• 13:30
Time-of-Flight SANS instrument BILBY: basics of the technique, design and recent studies 30m
ANSTO for more than ten years successfully operates first Small Angle Neutron Scattering instrument QUOKKA [1] and in January of year 2016 commenced user operation of the second SANS instrument, BILBY [2]. Similar to D33 instrument at ILL [3], BILBY exploits neutron time-of-flight to extend the measurable Q-range, over and above what is possible on a conventional reactor-based monochromatic SANS instrument. BILBY has been designed to operate in two different modes: monochromatic mode and Time-of-Flight mode, where four choppers are used to create neutron pulses by chosen resolution utilizing wide range of the wavelength simultaneously. In the talk, an overview of the machine will be given touching some basics of the technique. Also, several examples of recent studies will be presented, showing what one can get on BILBY for a wide variety of the samples in various fields, from metallic systems up to the protein solutions. Also, some attention will be given to a complexity of ToF mode as such. ToF techniques in SANS have some unique features, but at a price of some complexity of the data reduction. To overcome a common fear, main issues will be mentioned and some examples will be shown demonstrating how to deal with known difficulties. [1] E. P. Gilbert et al., Physica B, 385-386, 1180-1182 (2006) [2] A. Sokolova, et al., Neutron News. 27, 2 (2016) [3] C.D. Dewhurst, Measurement Science and Technology. 19 (2008)
Speaker: Dr. Anna Sokolova (Dr)
• 14:00
Novel low temperature condensed phase capability at the Australian Synchrotron THz/Far-IR beamline 15m
Recently, the Ennis lab has completed construction and commissioning of a new reflection-absorption-infrared spectroscopy (RAIRS) system coupled to the THz/Far-IR beamline at the Australian Synchrotron. The setup provides a unique far-IR platform for characterising thin films and ices in the context of atmospheric, planetary, biological, and material science. Installed within the beamline Bruker IFS125 spectrometer, the high vacuum chamber houses a compressed helium cryocooler to reach sample holder temperatures of 10 K. Here, we create thin film and ice surfaces by vapour deposition of planetary small volatiles onto transparent windows or polished metal substrates – allowing us to perform either IR transmission or surface reflection studies respectively. Nitriles (such as HCN, CH3CN) have been identified in the atmosphere of Titan (Saturn's largest moon). Photochemical UV processing of CH4 and N2 and particle bombardment from the ionosphere leads to the synthesis of higher order nitriles. It has been shown that photolytic processing of cyanides can form amino acids – the precursors to life. Our astrochemistry program at the Australian Synchrotron harnesses the synchrotron advantage (greater signal-to-noise and brightness compared to traditional sources) to unravel the chemical processes pertinent to Titan’s atmosphere. We present our first experiments concerning the production of pure-phase and binary thin-films of nitriles and hydrocarbons located in Titan's atmosphere. This work demonstrates the suitability of the far-IR region to unveil the morphology of ice condensed atmospheric particles and aerosols.
Speaker: Ms. Rebecca Auchettl (La Trobe University)
• 14:15
Neutron Spectroscopy of Alkanes 15m
Alkane chemistry presents itself as an interesting solid-state physics problem. Alkanes exist in several different condensed phases, for example for the low-temperature phase for chain lengths between 8 to 21 carbons, even numbers of carbons produce a triclinic phase whilst odd numbers may be either triclinic or orthorhombic. Behaviour and hence crystallography is dependent on both the electronic structure and the dynamics involved between the different possible vibrational modes and excitations. Neutron spectroscopy is a wonderful tool to study the dynamical nature of materials and in particular alkanes and similar organic compounds. Neutrons are inherently a bulk probe mainly because the weak scattering between nucleons is via the very short-range nuclear force. Interpretation of such scattering is rather straightforward and may be modelled by a spherically scattered wavefront and therefore without the need to invoke a form factor as, say, is the case for x-ray probes. The short-range nuclear interaction introduces isotopic sensitivity to the measurement, which again is governed by the weak nucleon-nucleon interaction, and which gives a very large scattering cross section in the case of hydrogen of 82 barn. In this way a density of states that is highly sensitive to hydrogen in a material may be measured from polycrystalline material. Here, neutron spectroscopy results are compared directly to non-local van der Waals density-functional calculations.
Speaker: Dr. Anton Stampfl (Australian Nuclear Science and Technology Organisation)
• 14:30
Investigating spectra of energetic materials in the terahertz/far-infrared region for improved detection capabilities 15m
Many energetic materials show very characteristic signatures in the terahertz/far-infrared (THz/Far-IR) frequency range. Therefore, several technical approaches to detect explosives by their THz/Far-IR fingerprint have been proposed. However, in the particular case of home-made explosives a detailed understanding of the origin of the observed vibrational modes is crucial to improve detection performance. The THz/Far-IR beamline not only offers required high sensitivity in this frequency range, but also a sufficiently large bandwidth to link with the well-studied & published mid-infrared region. In this presentation, we demonstrate how the investigations at the THz/Far-IR beamline, combined with state-of-the art computer modelling techniques enable us to assign the different modes in the observed spectra. We also show how the comparison with other techniques, in particular ultra-broadband THz TDS spectroscopy, could help to develop novel detection systems particularly suited to detect home-made explosives. The work has been performed in collaboration between Flinders University and the French-German research Institute in Saint-Louis, France.
Speaker: Dr. Bernd Michael Fischer (French-German Research Institute Saint-Louis)
• 14:45
The IMBL world of robots: Towards clinical imaging with human patients 15m
The IMBL provides unrivaled facilities for imaging, CT and radiotherapy research. This is especially true for *in vivo* research where we lead the field of large animal imaging by combining robotics, an extensive experiment support infrastructure, veterinarian expertise and expert users. As the demand for beamtime increases with the success of experiments, we can concentrate on new programmes such as canine radiotherapy and clinical imaging of human patients. The canine programme consists of validating radiation oncology, treatment planning, dosimetry and image guided dose delivery with broad beam irradiation of patients provided by veterinarians. When this chain will be reliably established, we will move to micro-beam radiotherapy (MRT) treatments to quantify the response of spontaneous tumours to micro-beams and gather long term toxicology data. This is a critical step on the way to MRT trials with human patients. For clinical imaging of humans we have installed and ‘cold’ commissioned a patient positioning system – the PPS. It consists of a 6-axis robot mounted on an 8m linear translation. It can place any part of a human body anywhere along the beam path with a repeat ability of 0.1mm. The main steps of this program are • Clinical validation of our imaging technique • Preparing the science and critical investment case • Implementing beamline modifications, including a beam expander to deliver a 120mm high beam • The imaging patient safety system (iPaSS) • ARPANSA certification This programme will offer low dose imaging of clinically relevant samples to our clinicians and medical researcher community.
Speaker: Dr. Daniel Hausermann (Australian Synchrotron, ANSTO)
• 15:00
Extracting angular distributions from fluctuation diffraction data 15m
We present a new analysis method that inverts fluctuation x-ray diffraction data into a real-space angular distribution function. Technically, this is a 3D three- and four-body correlation function that generalises the 1D pair-distribution analysis common to conventional small- and wide-angle x-ray scattering. We discuss experimental considerations such as noise, geometry and resolution. We present some early results and the prospects for using the new analysis method to study soft matter, colloids and protein conformations with synchrotrons and x-ray free-electron lasers.
Speaker: Dr. Andrew Martin (ARC Centre for Excellence for Advanced Molecular Imaging, School of Physics, University of Melbourne)
• 15:15 15:35
Afternoon Tea 20m NCSS Exhibition Space

#### NCSS Exhibition Space

• 15:35 16:00
AS Facility Update - Andrew Peele & Michael James Oliphant Auditorium

#### Oliphant Auditorium

Conveners: Prof. Andrew Peele (Australian Synchrotron) , Prof. Michael James (Australian Synchrotron)
• 16:00 17:00
Plenary Session 2: Prof Sharon Robinson - Species on the Move in Antarctic Terrestrial Communities
Convener: Dr. Mark John Hackett (Curtin Univeristy)
• 16:00
SPECIES ON THE MOVE IN ANTARCTIC TERRESTRIAL COMMUNITIES 1h
1Centre for Sustainable Ecosystem Solutions, School of Biological Sciences, University of Wollongong, Northfields Avenue, Wollongong, NSW 2522, Australia 2Antarctic Conservation and Management Program, Australian Antarctic Division, Kingston, TAS 7050, Australia 3Australian Nuclear Science and Technology Organisation (ANSTO), Locked Bag 2001, Kirrawee DC, NSW 2232, Australia Antarctica has experienced major changes in temperature, wind speed and stratospheric ozone levels over the last 50 years. Whilst West Antarctica and the peninsula have shown rapid warming and associated ecosystem change, East Antarctica appeared to be little impacted by climate warming, thus biological changes were predicted to be relatively slow. Detecting the biological effects of Antarctic climate change has been hindered by the paucity of long-term data sets, particularly for organisms that have been exposed to these changes throughout their lives. Radiocarbon signals, arising from nuclear weapons testing, are preserved along shoots of the dominant Antarctic moss flora and can be used to determine accurate growth rates over a period of several decades, allowing us to explore the influence of environmental variables on growth and providing a dramatic demonstration of the effects of the recent climate change. This has helped provided evidence of species and community transformations across Antarctica. These findings also highlight the importance of developing a robust Antarctic near-shore and terrestrial observing system and considering the efficacy of the current protected areas across the Antarctic continent to adequately protect biodiversity.
Speaker: Prof. Sharon Robinson (University of Wollongong)
• 17:00 18:00
ANBUG Meeting Oliphant Auditorium

#### Oliphant Auditorium

• 18:00 18:30
Conference Concludes for Day 1
• 18:30 21:30
Trivia Night 3h NCSS Kitchen Synch

#### NCSS Kitchen Synch

• Thursday, 23 November
• 08:00 09:00
Registration NCSS Exhibition Space

#### NCSS Exhibition Space

800 Blackburn Rd, Clayton VIC 3168
• 09:00 09:50
Plenary Session 3: Michael Drakopoulos - Back to the Basics with the High-Energy Beamline I12 at Diamond Oliphant Auditorium

#### Oliphant Auditorium

Convener: Dr. Mark Tobin (Australian Synchrotron)
• 09:00
Back to the Basics with the High-Energy Beamline I12 at Diamond 50m
I12 is a beamline operating with monochromatic and white beam in the energy range from 50 keV to 150 keV. The user community are mainly material and engineering scientists, chemical processing engineers and geologists. They employ tomography, powder-diffraction and energy-dispersive diffraction to study a large variety of samples of which most of them are undergoing various types of in-situ processing. The high photon load from the wiggler device, the difficulties in detecting high-energy x-rays and the tremendous inelastic scattering has called for a complete redesign of most beamline components. We have chosen to occupy a regime of operation that suits the situation at a 3 GeV machine where the critical energy is much lower than on some other world-class facilities. With the mind-set to redesign crucial beamline components we continued to review our data-reduction and analysis procedures for both tomography and powder-diffraction and developed some novel algorithms for these important techniques. Alongside the beamline design we present results from in-house research and user campaigns.
Speaker: Michael Drakopoulos (Diamond Light Source, UK)
• 09:50 10:15
UAC Town Hall Oliphant Auditorium

### Oliphant Auditorium

• 10:15 10:45
Morning Tea 30m NCSS Exhibition Space

#### NCSS Exhibition Space

• 10:45 12:30
Concurrent Session 2: Soft Materials NCSS Seminar Room

#### NCSS Seminar Room

Convener: Dr. Patrick Kluth (Australian National University)
• 10:45
Influence of Surfactants on the Structure and Drug Solubilising Capacity of Simulated Intestinal Fluids 30m
A critical step in the absorption of lipophilic drugs *via* the oral route is their dissolution in the intestinal milieu. Endogenous bile salts and phospholipids are released after food consumption, which self-assemble into mixed micelles that absorb lipophilic drugs and digestion products for transport to the intestinal walls and subsequent absorption.[1,2] Emulsified lipid formulations are used to enhance the solubility of lipophilic drugs in the gut and these contain surfactants that can interact with the self-assembled bile salt mixed micelles.[3] Whilst much attention has been directed towards optimising these formulations to enhance the bioavailability of poorly soluble drugs, the fundamental micelle/surfactant interactions and the consequent influence on drug solubilisation capacity remain underexplored. In this presentation, we discuss our use of the small and wide angle X-ray scattering beamline at the Australian Synchrotron to probe the structures of simulated intestinal fluids (SIFs) for assessing the efficacy of lipid-based drug formulations *in vitro*. We have found that SIFs comprising taurodeoxycholate and 1,2-dioleyl-sn-glycero-3-phosphatidylcholine form well defined micelle structures that are independent of preparation method and total lipid concentration (fed or fasted state), unlike their lecithin-based counterparts.[4,5] Using these SIFs as model bile salt mixtures, we examine the changes in micelle structure upon the addition of surfactants utilised in lipid-based formulations. To conclude the study, the observed changes in structure are then correlated with the solubilising capacity of the micelles for lipophilic drugs determined using HPLC.
Speaker: Dr. Andrew Clulow (Monash Institute of Pharmaceutical Sciences)
• 11:15
Using neutrons to explore the bulk and interfacial properties of mixed systems comprising surfactants and carbon nanomaterials 15m
Graphene oxide (GO) is an atomically thin material with a carbon backbone, however unlike pristine graphene, it can be effectively processed in aqueous solution. Hence the material has huge potential in an array of applications where high surface area is an advantage, but the use of pristine graphene is impractical, such as water purification, drug delivery, oil processing and surface coatings. Despite the enormous amount of research interest surrounding graphene oxide, a fundamental understanding of its thermodynamics, molecular interactions and stability as a colloidal material are lacking. By incorporating specific surfactant molecules into aqueous dispersions of GO and assessing the interactions between the two, it is possible to explore dispersion and adsorption characteristics, which subsequently allows for more effective utilisation and functionalization of these materials. A systematic analysis of the bulk properties of these mixtures has been conducted using combined SANS and USANS at ANSTO on the Bilby and Kookaburra beamlines, to arrive at a more complete understanding of their aggregation and self-assembly. Crucially, the combination of SANS and USANS is required in order to explore scattering at both high q (surfactant aggregate region) and low q (fractal region). Results show that cationic surfactants have the strongest affinity for graphene oxide, compared to only minor interactions for nonionics and little to no interactions for anionics. Surfactant adsorption induces fractal-type morphology of the sheets as evidenced by USANS.
Speaker: Mr. Thomas McCoy (Monash University)
• 11:30
Milk and infant formula-based lipid formulations for the delivery of antimalarial drugs 15m
Half a million children under the age of 5 die from malaria each year. Emergence of parasitic resistance to first line drug therapy prompted the development of new drugs that could provide a single dose cure. These drugs are poorly water soluble, and clinical studies have shown that co-administration with full cream bovine milk could enhance the oral bioavailability. Understanding the solubilisation of the drugs in milk and various milk-like systems is therefore critical to the development of milk-like media to overcome the regulatory hurdle of utilising fresh milk as lipid formulations due to its variability. Real-time monitoring of drug solubilisation and polymorphic transformation occurring during digestion was investigated using an optimised SAXS/WAXS protocol that was previously developed in collaboration with the beamline staff at the AS to detect trace amounts of crystalline drugs (drugs not yet solubilised) during in-vitro digestion.[Khan 2016]. Our results showed that milk powders provided variable levels of effectiveness of drug solubilisation, with some powders performing less effectively than milk at equal fat content, while others were superior to milk in solubilising the drugs during digestion. One powder in particular was more effective than milk at equal fat content, and at high fat content was able to solubilise the two antimalarial drugs. This milk powder could therefore function as an optimal formulation from the drug solubility perspective. The methods developed on the SAXS/WAXS beamline are now being deployed in studies of a range of new drug combinations.
Speaker: Dr. Malinda Salim (Monash Institute of Pharmaceutical Sciences)
• 11:45
Biaxial liquid crystals of graphene oxide hybrid systems 15m
To achieve complex self-assembled multifunctional architectures, one needs higher ordered liquid crystalline phases, such as biaxial phases. The biaxial phase, which has two main order directors, can lead to multilevel self-organization of particles However, it is very difficult to produce stable biaxial phases. Mixture of rods and disks have been predicted to form biaxial phases, but never experimentally realized. Rods and disks are postulated to possibly have an entropy-driven competition between excluded volumes of these distinct particles leading to a biaxial nematic phase, and hence resulting in mutual orientation and self-organization of the whole system. Precise structural control of the final architectural design can be achieved through regulating inter and intra-particle interactions as well the shape of the constituents. However, to achieve such precise control over structural design and consequently final properties, anisotropic building blocks are needed. Here, composites of large sheets of graphene oxide and model rod shape particles were used to formulate a biaxial liquid crystalline phase, which to the best of our knowledge has not previously been reported. The biaxial phase was characterized using synchrotron small angle X-ray (SAXS). Furthermore, shear flow as a local environmental stimulus was used through extrusion-based additive manufacturing techniques (3D printing and fibre spinning) to create self-ordered graphene-based hierarchical scaffold electrodes amendable for energy storage & conversion, electrocatalysis and bionic applications.
Speaker: Dr. Rouhollah Jalili (School of Science, RMIT University)
• 12:00
A new liquid cell for in situ analysis of wet samples by ATR FTIR; in particular, polyelectrolyte multilayer films under confinement 15m
For several years we have been working with the Beamline Scientists at the Synchrotron to develop a liquid cell for analysis of thin films under confinement on the infrared beamline. This new liquid cell allows samples to be mounted under aqueous conditions and gives fine control over the x, y and z position via a piezo-controlled stage. The IR beam passes from the top through a hemispherical ZnSe crystal while the sample can be moved to meet the bottom surface of this crystal (where the evanescent wave propagates). The high resolution that the Synchrotron provides, allows spectra to be collected within a 200 – 300 nm radius of the contact spot (or outside of this region if desired). Our work focused on measuring the hydration of the polyelectrolyte multilayers within the contact region. So, the structure of the water trapped with the films can be investigated, and compared to bulk water. This provides information on whether the water is closely bound to the polysaccharides or trapped within ‘pockets’ in the film. In addition, the liquid cell allows the investigation of the alternating hydration dependant on the terminating layer of the multilayer and the ability to compress the films 50 nm at a time to squeeze out trapped pockets of water.
Speaker: Ms. Natalie Benbow (University of South Australia)
• 12:15
Watching the evolution of responsive surfactant assemblies with SANS 15m
An appealing method for controlling the interactions in colloidal systems is via application of an external stimulus, and of the possible response mechanisms, light is seen as a clean and low energy ‘reagent’ for stimulating physical and chemical changes. We have used small-angle neutron scattering to explore the properties of a range of new (and old) photo-sensitive and pH-sensitive surfactant molecules that can be added to systems to offer subtle control over colloidal interactions, dispersion stability and assembly. Initially we will explore a library of novel photo-switchable sugar surfactants, synthesised by coupling a butylazobenzene tail group to a head group comprising tri(ethylene glycol) and a carbohydrate. The carbohydrate head group offers wide configuration opportunities to control surfactant solubility, whereas the azobenzene-based tail provides the opportunity to address the molecule using light, changing its geometry and dipole moment in situ. These molecules exhibit a remarkable range of desirable properties, including widely varying micelle morphologies, photo-control of surface tension, and pH control of aggregation and surface properties by oxidation of the sugar to a uronic acid. Small-angle neutron scattering measurements show that both light and pH can be used to control micelle morphology and aggregation number, and through carefully controlled experiments, these changes can be followed dynamically in real time.
Speaker: Dr. Rico Tabor (Monash University)
• 10:45 12:30
Concurrent Session 3: Earth & Environment Oliphant Auditorium

#### Oliphant Auditorium

Convener: Ms. Anais Pages (CSIRO)
• 10:45
Vanadium: From Essential Trace Element to Astrobiology 30m
There is considerable debate as to whether vanadium is an essential trace element for humans. Recently, there is mounting evidence that it may have an essential role in glucose metabolism and other functions to maintain human health. Vanadium complexes have also been explored extensively for their potential as anti-diabetic and anti-cancer drugs. In this talk, we will discuss the information obtained from X-ray fluorescence microscopy, X-ray absorption spectroscopy and synchrotron radiation FTIR microscopy on understanding vanadium biochemistry associated with these functions. In addition, there is considerable controversy as to appropriate criteria to identify ancient microfossils from carbonaceous deposits that are similar in appearance to genuine microfossils. We have suggested more definitive criteria for identifying algal microfossils that require the following three aspects to be met: (i) morphology suggesting a microfossil; (ii) Raman spectral identification of polymeric carbonaceous material that is characteristic of microfossils; and (iii) XFM mapping showing vanadium distributed throughout the carbonaceous material in the microfossil. The latter comes from V substitution of the Mg in the chlorin group of chlorophyll to produce V-porphyrins under geochemical conditions. Such V-porphyrins are always found in oil and other carbonaceous deposits made from algae and plants. We also propose that these criteria can be applied in astrobiology to any carbonaceous deposits found in rocks from Mars in the search for extracellular life.
Speaker: Prof. Peter Lay (The University of Sydney)
• 11:15
XFM–µXANES characterisation of pyrite-uranium rims in lignite 15m
In our work we have shown that organic matter can absorb and immobilise soluble U(VI) and that low temperature organic matter rich-sedimentary deposits at Mulga Rock, Western Australia, may have hosted U as U(VI) for considerable periods without a reduction to U(IV). Nevertheless, within these deposits a proportion of U exists as U(IV). Whilst the organic matter may not directly reduce U(VI) to U(IV), there are other mechanisms which can facilitate U(VI) reduction such as microbial enzymatic reduction and redox minerals. Authigenic framboidal pyrite (FeS2) is an example of a common redox mineral which is often present within organic conditions. Framboidal pyrite grains with prominent uranium outer rims from Mulga Rock were investigated for U speciation and oxidation state using synchrotron XFM-µXANES and laboratory µXRD. Microanalysis of mm-length transects, taken in profile across the grain, revealed that the U adjacent to the pyrite was in the U(IV) oxidation state. Corresponding µXRD transect data of the same grain was consistent with the U(IV) mineral, coffinite (USiO4). As the transect path moved outwardly into the organic matrix, the proportion of U(IV) was replaced by U in the U(VI) oxidation state. This is consistent with groundwater supplied U(VI) adsorbed to organic matter which, when in contact with pyrite, becomes reduced to U(IV) (as coffinite).
Speaker: Susan Cumberland (Australian Synchrotron)
• 11:30
Unsaturated freeze properties of montmorillonite for environmental remediation applications 15m
Montmorillonite is the actively hydrating mineral in bentonites with industrial applications such as geosynthetic clay liners (GCLs). GCLs have been used extensively as part of composite hydraulic barriers in environmental projects. To assure a good performance of the GCL, the montmorillonite needs to be well-hydrated (highly saturated) as shown in the literature. However, when the hydraulic barrier is utilized in harsh and remote areas such as Antarctica, it is exposed to extremely cold temperatures that freeze the water inside the bentonite and, as a result, can diminish the performance of the barrier. In order to predict how freezing affects the performance of GCLs, it is of paramount importance to obtain experimental data of the unsaturated freeze properties of montmorillonite. Nevertheless, most geotechnical methods possess limitations and cannot reproduce the ice formation process effectively, which is expressed in the unsaturated freeze properties. The present project aimed to measure (a) the unfrozen water content curve and (b) the freeze characteristic curve of montmorillonite as a function of different initial hydration conditions by using neutron scattering. Inelastic neutron scattering experiments were conducted using EMU (high-resolution backscattering spectrometer) at the ANSTO facilities by using the elastic fixed window technique from 20 to 300 K and allowed precise measurement of the slow dynamics of unfrozen water. The results show that neutron scattering can provide valuable information beyond the current limitations of other techniques and that the motion/dynamics of water below the freezing point can be assessed.
Speaker: Mr. Genaro Gonzalo Carnero Guzman (Monash University)
• 11:45
Understanding why rice plants are highly tolerant to aluminium in acid soils 15m
Acid soils comprise ca. 4 billion ha of the global ice-free land. In these acid soils, the elevated solubility of Al-containing minerals results in increased concentrations of Al in the soil solution. In Australia alone, for example, acid soils cost AU1.5 billion p.a. in lost productivity, yet it is economically viable to lime only 4% of these soils. Thus, improving growth in Al-toxic soils requires the breeding of plants tolerant of Al which is important in ensuring ongoing global food sufficiency. Rice is known to be highly tolerant of Al, with the concentration of Al that reduces elongation of rice roots being ca. 10-fold higher than for most other agronomic plant species. However, the distribution of Al in roots of rice remains unclear. In the present study, we examined the cellular and sub-cellular distribution of Al in the roots of rice, comparing the (Al-tolerant) wild-type with the (Al-sensitive) *star1* mutant. We found that unlike most plant species, rice is able to accumulate substantial Al within the vacuole, where it is sequestered and detoxified. This contrasts to other plant species where Al binds strongly to the cell wall, where it is toxic by inhibiting loosening of the wall as required for cell elongation and root growth. We also found differences in the distribution of Al between the wild type and the mutants, with these differences also assisting in understanding why rice is so Al tolerant. Speaker: Dr. Peter Kopittke (The University of Queensland) • 12:00 Markers from Australia’s nuclear legacy in marine wildlife 15m Accelerator Mass Spectrometry (AMS) provides a high-sensitivity method for detection of long-lived radioisotopes. New facilities at ANSTO’s Centre for Accelerator Science are enabling us to detect plutonium by AMS with unprecedented level of sensitivity. We can now detect traces of the isotope 244Pu (half-life 80 million years) which arrive on earth on interstellar dust. However, the predominant source of plutonium on earth’s surface is from human activities, in particular from atmospheric nuclear testing of the 1950-1960’s. In Australia, the radiological residues originating from the British tests at the Montebello Islands, WA, occur in distinct isotopic and morphologic forms. The three tests had slightly different Pu isotopic signatures. Today, aided by the high sensitivity of AMS, their distinct 240/239Pu atom ratios can be differentiated in biological samples, such as failed sea turtles eggs gathered from beaches. Local fish tend to reflect a mixture of all three tests due to the movement of the fish and transport of Pu by water currents. On a larger scale, the 240/239Pu atom ratios in all samples (median ratio 0.04) are distinct from worldwide fallout (0.17-0.18) and can be used as a tracer for migrating species. The Pu exists in the environment in the form of ‘hot’ particles; the mobility of these particles and their availability for uptake into living organisms depends on their physical and chemical characteristics, which we are currently studying using a range of methods including XFM-Synchrotron microscopy. Speaker: Dr. Michael Hotchkis (Australian Nuclear Science and Technology Organisation) • 12:15 Fe(II) interactions with Fe-smectite clays – Temporal changes in reduction potential & speciation, and implications towards contaminant reduction. 15m Temporal changes in the speciation of a montmorillonite (MAu-1) and two nontronite (NAu-1 and NAu-2) clays following reaction with 1 mM aqueous Fe(II) at a fixed pH of 7.8 were monitored using X-ray absorption spectroscopy. This analysis revealed that essentially all Fe(II) added transformed, quantitatively, into green rust (Cl-GR) within 5 min and persisted over 18 days. Over the same time, the reduction potential of all three suspensions increased by 50 to 150 mV to equilibrate at approximately −100 mV vs SHE. Associated with this increase the reduction of a model organic contaminant, 4-chloronitrobenzene (4-CINB), became increasingly slower over time, with essentially no 4-CINB reduction observed after 18 days. A correlation between increased reduction potential and reduced 4-ClNB reduction was evident for all clays, although additional factors were likely involved in the decreased redox reactivity observed for the nontronites. It is hypothesized that the temporal increase in reduction potential results from partial clay mineral dissolution following reaction with Fe(II), resulting in increased Fe(III) contents in the Cl-GR. Recent experiments conducted, with samples to be analyzed shortly at the Australian Synchrotron, will hopefully delve into this further and also investigate the pH range over which green rust may form; these results will be presented if possible. Broadly, these studies are important for understanding the effectiveness of contaminant reduction strategies in natural environments rich in Fe-smectite clays. Speaker: Dr. Adele Jones (UNSW) • 10:45 12:30 Concurrent Session 3: Structural Biology 1 MBI Auditorium #### MBI Auditorium Convener: Prof. Geoffrey Jameson (Massey University) • 10:45 Grouper Iridovirus GIV66: a Bcl-2 protein that inhibits apoptosis by exclusively sequestering Bim 30m Programmed cell death or apoptosis is a critical mechanism for the removal of damaged or infected cells, and proteins of the Bcl-2 family are important arbiters of this process. Viruses encode functional and structural homologs of Bcl-2 to highjack host cell apoptosis and ensure viral proliferation and/or survival. Grouper iridovirus (GIV) is a large DNA virus belonging to the iridoviridae family that encodes GIV66, a putative Bcl-2 like protein. GIV66 is a mitochondrially localized inhibitor of apoptosis, however the molecular and structural basis of apoptosis inhibition is currently not understood. Our studies show that GIV66 harbors an unusually high level of specificity for pro-apoptotic Bcl-2, and only engages with Bim. We determined crystal structures of both apoGIV66 as well as bound to Bim BH3. Through SAXS analysis it is clear that apoGIV66 forms dimers via a novel interface that occludes access to the canonical Bcl-2 ligand binding groove, which break apart upon Bim binding. GIV66 dimerization seems to impacts on the ability of GIV66 to bind and select host pro-death Bcl-2 protein. Speaker: Dr. Sofia Caria (La Trobe University) • 11:15 X-ray detector upgrade and motorized UV laser delivery system at the MX1 beamline of Australian synchrotron 15m The ADSC CCD detector on the MX1 beamline is more than 10 years old. The technology is two generations behind current detectors in MX community. Range of available detectors (CCD and pixel detectors) and its parameters have been compared. Details of this review will be presented. The new UV laser optical design has been significantly improved in comparison to its initial design and the complete UV laser system is now compact. The system has been installed on MX1 beamline and can be controlled through three five-phased-motors, in X (along goniometer), Y (perpendicular to goniometer) and Z (along the UV beam) directions. The high precision motors provide a good control on the centering of 200μm UV beam to the micro size protein crystals. These motors can be now remotely controlled and alignment of the UV beam with respect to sample for the UVRIP experiment can be performed without any manual intervention. The new design and some results of experimental phasing will be presented to demonstrate advantage of using the MX1 beamline. Speaker: Dr. Santosh Panjikar (Australian Synchrotron) • 11:30 Determining crystal structure of perforin antibodies 15m Perforin (Prf) and granzymes are deployed by cytotoxic T-lymphocytes (CTL) and Natural killer (NK) cells to mediate the removal of virally infected and cancerous cells. Perforin deficiency leads to the immune-proliferative disease, for example, Familial Haemophagocytic Lymphohistocytosis (FHL). On the other hand, excessive Prf activities leads to failure of transplantation therapies as well as the pathogenesis of a range of autoimmune diseases. In the case of graft destruction, it contributes to high mortality rate of patients receiving allogeneic bone marrow for leukaemia are mediated by residual host NK activity in patients. Thus, perforin inhibition will have significant therapeutic utility by controlled suppression of NK and CTL function. This study focuses on the structural aspects of single chain variable fragment antibodies (scFVs) that have high affinity against Prf, and also inhibit Prf function. Here we describe the structural function studies on Prf antibodies. Speaker: Mr. lu lu (Monash University) • 11:45 MHC-I peptides get out of the groove and enable a novel mechanism of HIV-1 escape. 15m Major histocompatibility complex class I (MHC-I) molecules play a crucial role in immunity by capturing peptides for presentation to T cells and natural killer (NK) cells. The peptide termini are tethered within the MHC-I antigen-binding groove, but it is unknown whether other presentation modes occur. Here we show that ~20% of the HLA-B*57:01 peptide repertoire comprises N-terminally extended sets characterized by a common motif at position 1 (P1) to P2. Structures of HLA-B*57:01 presenting N-terminally extended peptides, including the immunodominant HIV-1 Gag epitope TW10 (TSTLQEQIGW), showed that the N terminus protrudes from the peptide-binding groove. The common escape mutant TSNLQEQIGW bound HLA-B*57:01 canonically, adopting a dramatically different conformation than the TW10 peptide. This affected recognition by killer cell immunoglobulin-like receptor (KIR) 3DL1 expressed on NK cells. We thus define a previously uncharacterized feature of the human leukocyte antigen class I (HLA-I) immunopeptidome that has implications for viral immune escape. Reference: Pymm P, &Vivian JP et al. MHC-I peptides get out of the groove and enable a novel mechanism of HIV-1 escape. Nature Structural and Molecular Biology (2017). 24:387-394. Speaker: Dr. Julian Vivian (Infection and Immunity Program and Department of Biochemistry and Molecular Biology, Biomedicine Discovery Institute, Monash University, Clayton, Victoria, Australia.) • 12:00 Improvements to the data processing pipelines and automation at the MX beamlines 15m The main changes in the MX processing software within the past year have been triggered by the rollout of the Eiger 16M detector at the MX2 beamline in February 2017. Many processing and related software systems have been modified to accommodate the new detector while still fully supporting the existing CCD detector on MX1. Using the existing systems has also allowed the use of existing processing features that users are familiar with, such as the web application to view processing results, dataset merging, retriggering, and spreadsheet for all SMX and MX experiments. Beyond the ability be able to process the Eiger data, we have continued to speed up the processing and allow multiple jobs to be processed simultaneously. We have achieved this by using an external library to improve processing speeds and memory usage, optimizing the usage of CPUs, and the addition of more computers to help all users evaluate all of their data before leaving the beamline. Finally, the speed of the Eiger detector has allowed rastering experiments to be done in much less time. We have recently introduced Spot Grid figures that use results of applying spotfinding algorithms to diffraction image to allow users to readily characterize and locate tiny, invisible, and inhomogeneous crystals. Speaker: Jun Aishima (Australian Synchrotron) • 12:15 Bacteriocins: potential therapeutics to address antibiotic resistance 15m Antibiotic resistance is a growing threat to public health. Multidrug-resistant pathogens have emerged. Novel drugs are needed urgently to address this crisis. Extensive efforts have been performed over the past decades to discover new antimicrobial peptides (AMPs). One type of AMPs warranting attention is bacteriocins. Bacteriocins are ribosomally synthesized peptides of bacterial origin with either narrow or broad spectrum antimicrobial activity. We report the discovery of a novel circular peptide, designated as plantacyclin B21AG, from *Lactobacillus plantarum* B21. Plantacyclin B21AG showed strong antimicrobial activity against food-borne pathogens including *Clostridium perfringens* and *Listeria monocytogenes*; food spoilage bacteria such as *L. arabinosus*; and other lactic acid bacteria. Whole genome sequencing revealed that the gene cluster responsible for the production, immunity and secretion of this peptide is located on a 20 kb native plasmid. FPLC analysis showed a single peak at 214 nm. SDS-PAGE suggested a molecular weight of ~ 5.5 kDa and MALDI-TOF-MS measurements of 5668 Da. The amino acid sequence of plantacyclin B21AG was deduced by de novo peptide sequencing. A mass discrepancy between the theoretical and experimental masses of 18 Da strongly suggested that the bacteriocin is a circular peptide. Further study is underway to solve the three-dimensional structure of plantacyclin B21AG using X-ray diffraction data measured at the Australian Synchrotron. Analysis of the 3D structure coupled with functional studies will provide a better understanding of how bacteriocin recognises target bacteria, as informed strategies for the prevention of bacteria resistance in the future. Speaker: Dr. Mian-Chee Gor (Griffith Institute for Drug Discovery) • 12:30 13:15 Lunch & Poster Exhibition 45m Oliphant Auditorium #### Oliphant Auditorium • 12:45 13:15 Beamline Update & Discussion: XAS NCSS Seminar Room #### NCSS Seminar Room Convener: Dr. Peter Kappen (Australian Synchrotron) • 13:15 14:45 Concurrent Session 4: Magnetism & Spectroscopy Oliphant Auditorium #### Oliphant Auditorium Convener: Dr. Anita D'Angelo (CSIRO) • 13:15 Inelastic Neutron Scattering of Lanthanoid Single-Molecule Magnets 30m Single molecule magnets (SMMs) exhibit slow magnetisation relaxation and magnetisation quantum tunneling due to particular molecular features. They are of interest for future applications in quantum computing, high density data storage and molecular spintronics. We have applied a concerted experimental and theoretical approach to investigate several families of lanthanoid-based SMMs. Inelastic neutron scattering, magnetochemical and *ab initio* investigations have allowed us to elucidate the lanthanoid(III) crystal field splitting, which is important for determining the energy barrier to slow magnetic relaxation. Our studies have enhanced understanding of the key role played by the local coordination environment of the lanthanoid(III) ions in the observed SMM behaviour. Speaker: Dr. Colette Boskovic (University of Melbourne) • 13:45 PELICAN –a Time of Flight Cold Neutron Spectrometer - Scientific Outcomes of the First Three Years Operation 15m The time-of-flight direct-geometry neutron spectrometer, Pelican, has been in user program since 2014 at the OPAL research reactor, at the Australian Nuclear Science and Technology Organisation (ANSTO). The Pelican instrument was designed to meet the diverse requirements of the Australian scientific community from physics, chemistry, material science, to biology. A wide range of research fields is covered. These include crystal-field excitations, phonon densities of states, magnetic excitations for various multifunctional materials including high Tc superconductors, novel magnetic, thermoelectric, ferroelectric and piezoelectric materials; molecular dynamics in hydrogen-bonded and storage materials, catalytic materials, cements, soils and rocks; and water dynamics in proteins and ion diffusion in membranes. Polarized neutrons and polarisation analysis option makes the full use of the neutron spin to study magnetism and to separate the coherent and incoherent scatterings. In this presentation, the performance and capabilities of the instrument will be demonstrated with several systems studied using quasi-elastic and inelastic neutron scatterings. These include water dynamics around amino acids, crystal field excitations in magnetic molecular crystals, low energy magnetic excitations in spin frustrated magnet, oxygen diffusion in solid oxide conductors and phonon density of states in thermoelectric materials. Speaker: Dr. Dehong Yu (Australian Nuclear Science and Technology Organisation) • 14:00 Reconfiguration of the 3d Electronic Structures of Manganese Phthalocyanine upon Nitrogen Adsorption 15m The ability to manipulate charge and spin states at the single molecular level is critical to the development of molecular electronics and spintronics. Transition-metal (TM) phthalocyanines (PC) present a promising avenue to realise reversible charge/spin control, as the coordinatively unsaturated TM ions sitting at the centre are susceptible to external stimuli such as gas adsorption. Among them, manganese phthalocyanine (MnPc) is particularly interesting with a 3d^5$electronic configuration of the central Mn ion that affords multiple spin states. In this talk, I will describe our recent work in understanding the reconfiguration of the 3$d$electronic structures of MnPc upon single nitrogen adsorption. By using scanning tunnelling microscopy (STM) we show at the single molecular level the reversible adsorption of activated nitrogen atoms on the central Mn ions of individual MnPc molecules self-assembled into an orderly packed monolayer on graphite. Through a combination of synchrotron-based soft x-ray spectroscopy and density functional theory (DFT)/cluster model calculations, we further show that N atoms adsorb on MnPc molecular arrays by forming triple-bonds with the central Mn ions. This bonding formation leads to redistribution of electrons within Mn 3$d$orbitals with a complete quenching of the molecular spin state from$S$= 3/2. Our results show that reversible manipulation of molecular electronic states and spin could be achieved through the control of local atomic environment, providing prospects for developing molecular spintronics and data storage. Speaker: Dr. Dongchen Qi (Department of Chemistry and Physics, LIMS, La Trobe University) • 14:15 Decoupling of microscopic piezoelectric strain mechanisms in polycrystalline BiFeO3 15m BiFeO3 is an important room-temperature multiferroic, with high remnant polarisation of 100 μC/cm2 and high Curie temperature of 825 °C. It has attracted attention for potential application in functional devices and high-temperature piezoelectrics. However, one drawback restricting its application is high conductivity. Particularly, interactions between the conductivity and the domain dynamics in BiFeO3 have not been understood thoroughly. A p-type conductivity was assumed to have a marking effect on the electromechanical properties of BiFeO3. Maxwell-Wagner type piezoelectric frequency dispersion has been found, analogous to what have been reported in polymer-piezoelectric systems or heterogeneous piezoelectric ceramics, interpreted by charge depletion at hetero-interfaces. But the exact mechanism is yet to be clarified. In situ time-resolved X-rays diffraction, patterns obtained at specific time points within the cycling electric field, was utilized to shed some light on this problem. In BiFeO3 that do not undergo crystallographic phase transformations with applied field, microscopic mechanisms, i.e. lattice strain and non-180° domain switching, was obtained from X-ray diffraction data. At low frequency a decoupling occurs between the lattice strain and domain switching, accompanied by the strong non-linear frequency dispersion. The existence of Maxwell-Wagner type frequency dispersion and influence of domain wall conductivity on the electromechanical response was thus shown by separating the microscopic strain response in different grain families. Speaker: Ms. Lisha Liu (UNSW) • 14:30 Using the MX beamlines for the structure determination of twinned and poorly diffracting crystals suffering radiation damage. 15m Single-molecule magnets (SMMs) are molecular materials that exhibit a slow relaxation of the magnetisation. These properties may find applications in information storage devices or quantum computers. However, the present limitation remains in the design of compounds presenting a large energy barrier to the reversal of the magnetisation, closer to applicable temperatures. Trivalent lanthanoid (Ln) ions are found to be good SMM candidates due to their significant intrinsic magnetic anisotropy and large magnetic moment. The energy barrier to magnetisation reversal for Ln-SMMs arises from the crystal field (CF) splitting of the ground state and depends on the local symmetry of the Ln(III) ion. The geometry around the metal centre is therefore of primary importance. The most straight-forward technique used to characterise the atom connectivity and precise geometry continues to be single-crystal X-ray crystallography, which largely relies on the quality of the crystal measured. The structure obtained allows the identification of the (paramagnetic) compound, as well as providing the input data for the computation of the CF splitting using ab initio methods. A new family of Ln-based SMM will be presented of general formula [LnIII(18-c-6)(X4Cat)(NO3)]·MeCN where Ln = Ce, Nd, Tb, Dy and X = Cl, Br. The problematic crystal structure determination of the brominated series will be emphasised and solutions to twinning, poor diffraction and radiation damage, found using the MX1 and MX2 beamlines at the Australian Synchrotron, will be discussed. Speaker: Dr. Elodie Rousset (University of Melbourne) • 13:15 14:45 Concurrent Session 4: Surfaces & Thin Films Convener: Dr. Chris Chris Ling (University of Sydney) • 13:15 Beyond the Age of Silicon: Ion-Beam Engineering of Magnetic Nanolayers 30m Ion-beam implantation has been the preferred method for doping commercial silicon since the 1970’s [1]. Consequently, implantation has remained the largest industrial use of particle accelerators. However, a paradigm shift is underway, as silicon-based electronics continue to fall behind Moore’s law owing to fundamental limitations. There is an international race to find suitable replacements for ultrafast, low voltage electronics. Magnetic nanolayers serve as the main component in several recent proposals using concepts from spintronics and topological electronics. This presentation will explore how the next-generation of nanomagnets can be prepared using ion-beams. Through exploiting the beam-matter interaction, it is possible to achieve a range of material-science functions including doping, embedding magnetic nanoparticles, modifying surface morphologies and controlling local chemical order parameters [2,3,4]. Radioactive ion-beams afford further possibilities for in situ characterization of magnetic structures [5]. Experimental demonstrations will be presented based on polarized neutron reflectometry using PLATYPUS at ANSTO, complemented by soft X-ray spectroscopy and density functional theory. References [1] A. Baudrant, Silicon Technologies: Ion Implantation and Thermal Treatment, Wiley (2013). [2] D. L. Cortie et al., ACS Appl. Mater. Interfaces, 9 , 8783 (2017) [3] D. L. Cortie et al., J. Appl. Phys, 073901 (2014) [4] G. Causer et. al., submitted (2017). [5] D. L. Cortie et al., Phys. Rev. Lett. 116, 106103 (2016) Acknowledgement This research was partially supported by the Australian Research Council Centre of Excellence in Future Low-Energy Electronics Technologies (project number CE170100039). Speaker: Dr. David Cortie (The University of Wollongong / ARC Centre in Future Low Energy Electronics Technologies) • 13:45 Nature and Extent of Solution Aggregation Determines the Performance of P(NDI2ODT2) Thin-Film Transistors 15m The effect of solvent quality on the microstructure and organic field-effect transistor (OFET) performance of thin films of the high mobility naphthalene-diimide-thiophene based n-type semiconducting copolymer P(NDI2OD-T2) is revealed using a combination of synchrotron-based techniques. A strong correlation between OFET mobility and solvent quality is found with average electron mobility increasing from 0.21 cm2/Vs for samples prepared from tolerably-good solvents to 0.56 cm2/Vs for samples prepared from poor solvents, with a maximum electron mobility of 1.5 cm2/Vs observed for transistors processed from toluene. The variation in transistor performance with solvent quality is linked to the nature and extent of the solution aggregation of P(NDI2OD-T2) chains. Small angle X-ray scattering measurements reveal elongated rod-like aggregates up to 300 nm in length in solutions prepared using poor solvents, in contrast to more coil-like chains with radius of gyration of ~ 10 to 15 nm for solutions based on good to tolerably-poor solvents. Thin films produced from solvents of decreasing quality show an increase in the extent of correlated ordering of backbones and the degree edge-on orientation of polymer chains at the air/film interface as revealed by NEXAFS spectroscopy. This work establishes the important link between solution-phase chain aggregation behavior, thin-film microstructure and transistor performance in the P(DNI2OD-T2) system. Speaker: Chris McNeill (Monash University) • 14:00 Tuning the functionality of metal oxide materials for the water oxidation reaction 15m Efficient water oxidation catalysts made from earth abundant materials represents an important challenge for solar fuels development. Of the materials developed so far, metal oxides of first row transition metals (including Fe, Ni, Co and Mn) have shown great promise. Many of the materials observed on electrode surfaces are highly disordered, however the implication of this disorder to reactivity has been hard to understand. In our work, we have engineered a cobalt oxide series with systematically introduced disordered and characterized the subsequent reactivity. Contrary to many popular assumptions, catalytic activity of the materials decreased as the level of disorder increased. Further experimentation concluded that disordered materials are stronger chemical oxidants but worse catalysts. The implications of this observation will be discussed on the context of electro-catalysis. Speaker: Ms. Hannah King (James Cook University) • 14:15 Complementary application of x-ray and neutron reflectometry to determining the interfacial structure of dye solar cells under redox electrolyte 15m Dye-sensitised solar cells (DSCs) have niche prospects for electricity-generating windows that could equip buildings for energy-sustainable future cities. This ‘smart window’ technology is held back by a lack of understanding in how the dye interacts with its device environment at the molecular level. A better appreciation of the dye⋯TiO2 interfacial structure of the DSC working electrodes would be particularly valuable since associated structure–function relationships could be established; leading to molecular engineering of more suitable DSC dyes via rational design. This study is the first to reveal the structure of this buried interface within the functional device environment, and represents the first application of in situ neutron reflectometry to DSC research. By incorporating the electrolyte into the structural model of this buried interface, we reveal how lithium cations from the electrolyte constituents influence the dye⋯TiO2 binding configuration of an organic sensitiser, MK-44. This dye is the molecular congener of the high-performance MK-2 DSC dye, whose hexa-alkyl chains appear to stabilise it from Li+ complexation. Our in situ neutron reflectometry findings are built up from auxiliary structural models derived from ex situ X-ray reflectometry and corroborated via density functional theory and UV/vis absorption spectroscopy. Significant differences between the in situ and ex situ dye⋯TiO2 interfacial structures are found, highlighting the need to characterise the molecular structure of DSC working electrodes while in a fully assembled device. Speaker: Dr. Stephen Holt (Australian Nuclear Science and Technology Organisation) • 14:30 Investigation of Structure-Property Relationship Between Protic Ionic Liquids (PILs) and Biomolecules 15m Protic ionic liquids (PILs) are increasingly being used as solvents for biological molecules due to their desirable properties. Biomolecules like amino acids, peptides and proteins can be destabilized by small changes in their molecular interactions with solvents or solutes. In this study, it is aimed the structure-property relationship between amino acids and peptides to be investigated in a broad range of neat, non-stoichiometric and aqueous PILs. The PILs comprised of alkyl ammonium cations combined with organic or inorganic anions and have been synthesized by an acid-base reaction via high-throughput methodology. The all resulting PIL-solvent combinations have been characterized in terms of their key physicochemical, thermal and solvent properties by a number of experimental and instrumental analysis such as density, viscosity measurements, thermal properties and spectrophotometry using SAXS/WAXS and DSC. In addition, by using optical microscopy, the self-assembly promoting ability of PILs has been investigated based on the liquid crystal phases supported by amphiphilic surfactants, which are known as having conformational similarities with native states of proteins in solution. Furthermore, by means of solubility data to be obtained for all amino acids and peptides in PIL solvent combinations, the role of changing PIL cations and anions along with changing pH and ionicity on self-assembly of amphiphiles and also amino acid and peptide stability will be quantified. Consequently, this work will lead to the development of design rules for promoting amphiphile self-assembly and with implications for stabilising functional biomolecules in PIL based solvents. Speaker: Ms. Dilek Yalcin Tuncali (PhD Student) • 13:15 14:45 Concurrent Session: Industry & Innovation Convener: Dr. Chris Glover (Australian Synchrotron) • 13:15 In-situ characterisation of micro-electronic interconnects by synchrotron X-ray imaging, powder diffraction and high-voltage TEM 30m The development of reliable micro-electronic interconnects in advanced electronics depends on an in-depth understanding of the microstructures that exist in individual solder joints. This research combines the synchrotron techniques of real time in-situ imaging and powder diffraction (PD) with high-voltage transmission electron microscopy (HVTEM) to give an understanding of the development and stability of these microstructures. This presentation provides an overview these challenging techniques and provides key findings related to understanding the reliability of Pb-free solder joints. The following two advanced experimental approaches will be discussed along with their use in international collaborative projects and their commercial significance, (1) Synchrotron X-ray imaging (in-situ solidification and solid-liquid interactions during soldering) at SPring-8 synchrotron BL20B2 and BL20XU, (2) Synchrotron PD (In-situ PD for solder joint intermetallics) at the Australian Synchrotron PD. Additionally, the complimentary use of HVTEM (In-situ heating/cooling observation for solder joints) at The Ultramicroscopy Research Center, Kyushu University is discussed. This research has been conducted under an international cooperative research program between the University of Queensland and Kyushu University (Progress 100 project), Kyoto University, Imperial College London, UniMAP, Nihon Superior Co, Australian Synchrotron, SPring-8 synchrotron with additional support from The Australian Research Council. Speaker: Dr. Kazuhiro Nogita (The University of Queensland) • 13:45 HYDROGENATION OF CO2 FROM BIOMASS DERIVED SYNGAS FOR THE SYNTHESIS OF CHEMICALS AND FUELS 15m Biomass as a low cost, renewable substitute for the fossil fuels has received tremendous impetus over the past few decades. In Australia, a bio-energy roadmap targets that by 2020, the bio-energy contribution to the total electricity generation to be 3.7% from the 0.9% in 2008. Gasification of biomass is attractive due to high throughput, fast reaction rates, and low separation costs. Moreover, the gasification product- syngas is an important building block for the production of important industrial intermediates such as methanol, dimethyl carbonate (DMC) and fuels such as dimethyl ether (DME). In this study, novel catalytic materials have been designed that utilize the CO, CO2 and H2 in syngas for selective synthesis of methanol and DME. The copper catalysts were prepared incipient wetness impregnation technique on CeO2-ZrO2 mixed oxide supports prepared by sol-gel method. The chemical synthesis experiments using the developed catalysts were carried out in the range of 100-300oC at a constant pressure of 50bar in a high pressure packed bed reactor connected to an online GC-TCD/FID analyser. In-depth catalyst characterization was carried out using synchrotron powder diffraction, in-situ XPS, in-situ FTIR to elucidate the role of support-active component interaction for the hydrogenation of CO2. The products from the synthesis using the novel reaction scheme include DMC, DME, methanol and water. The results from this study contribute to significant process improvement through the design of a versatile catalyst enabling co-production of methanol, DME and DMC. Speaker: Mr. PRAMOD SRIPADA (MONASH UNIVERSITY) • 14:00 Examination of reactivity for metallurgical coke using micro-CT analysis 15m This project aims to investigate the effect of reaction of metallurgical coke with CO2 at high temperature. Coke is a porous composite material, and how it reacts with carbon dioxide at the high temperatures in an iron-making blast furnace helps determine the productivity of the furnace. Coke reacts on both its exterior and interior surfaces, and the different components within it react at different rates. However, the ability to distinguish the contribution of the degradation of individual coke components requires high-resolution imaging of the coke structures before and after exposure to carbon dioxide at high temperature. We have imaged samples of metallurgical coke on the IMBL at the Australian Synchrotron - first in an unreacted state then at various stages throughout the reaction. Post-process using image registration, along with a range of analysis tools, has allowed a detailed picture of the reaction behaviour to emerge, along with improved understanding of the effect of the reaction on coke strength. The results show that cokes made using coals from different sources react differently. In some cokes the reaction proceeds uniformly throughout the sample, while in others the reaction is more pronounced near the surface of the sample. The degradation near the surface is generally more significant in reducing the coke strength after reaction with CO2. Speakers: Dr. David Jenkins (CSIRO) , Dr. Merrick Mahoney (University of Newcastle) • 14:15 Austenite Reversion during Intercritical Annealing of Third Generation Advanced High Strength Steels (AHSS) by In Situ Neutron Powder Diffraction 15m The development of third generation advanced high strength steels (AHSS) as the next generation sheet steel grade is driven by the automotive industry. The key processing step of third generation AHSS is an intermediate annealing process, called ‘intercritical annealing’ at temperatures in the region of the ferrite and austenite two-phase field, typically between 600°C and 850°C. The transformed austenite during intercritical annealing will be retained in the final microstructure and this dominates the mechanical properties of the final products. The kinetics of austenite reversion depend sensitively on the initial microstructure and annealing temperatures, and the majority of the transformation can occur in less than 1 minute. In order to monitor the fast austenite reversion kinetics, in situ high intensity neutron powder diffraction (using WOMBAT beamline, ANSTO) was employed to characterise the time evolution of the austenite transformation during the heating and cooling stages. Rietveld-based quantitative phase analysis was used to determine the volume fractions and lattice parameters of different phases. A clear dependence of reversion kinetics (including both volume fraction and lattice parameters) on the investigated alloy compositions and annealing temperatures is observed. This dependence is interpreted in terms of diffusional growth of the austenite controlled by carbon and manganese redistribution across the migrating interface. The experimental evidences of austenite reversion kinetics by neutron diffraction are compared with diffusional transformation simulation and austenite growth stages are discussed in the presentation. Speaker: Mr. Yuxiang Wu (Monash University) • 14:30 Neutron Imaging Applications on NSW Concrete Roads at DINGO 15m The neutron imaging instrument DINGO is designed for a broad scientific user community with a strong focus on industrial application. It provides a useful tool for studying cracking and defects in concrete or other structural material. Flaws in concrete can increase the costs of infrastructure dramatically. For example there is a 5.5 km section of concrete road on the Pacific Highway in NSW constructed in 1975 in service for 33 years with no maintenance till 2008. However, similar pavements constructed at later dates have required up to 66% of their initial cost to be spent on premature maintenance. The cause of premature failure is usually difficult to pin-point as “in poor concrete there are generally so many flaws that it is difficult to identify the flaw which initiated the failure”. However most failures are associated with cracks that provide either (a) pathways for water to infiltrate and ultimately degrade the concrete or (b) initial weakness that act as initiation of cracks when the structure is repeatedly loaded (for example by running lorries on it). Work at ANSTO on DINGO imaging concrete pores has demonstrated the ability of neutron tomography to identify flaws in the form of cracks and voids in the concrete. The neutron beam size can be adjusted to the sample size from 50 x 50 mm2 to 200 x 200 mm2 with a resulting pixel size from 27µm to ~100µm. We would like to present our recent findings relevant to NSW concrete roads. Speaker: Dr. Ulf Garbe (ANSTO) • 14:45 15:10 Afternoon Tea 25m NCSS Exhibition Space #### NCSS Exhibition Space • 15:10 15:40 ACNS Update - Garry McIntyre Oliphant Auditorium #### Oliphant Auditorium Convener: Dr. Anja Ruether (Monash University) • 15:40 16:40 Plenary Session 4: Prof Elena Ivanova - Enigma of Bactericidal Pattern of Insect Wing Epicuticle Convener: Dr. Anja Ruether (Monash University) • 15:40 Enigma of bactericidal pattern of insect wing epicuticle 50m The wings of insects such as cicadas, dragonflies and damselflies have been found to exhibit nanostructure arrays that physically interact with and significantly disrupt bacterial cell membranes. Such mechano-bactericidal surfaces are of significant interest, as they can kill bacteria without the need for antibacterial chemicals. Here we discuss the molecular organization of the epicuticle of insect wings, which unique nanostructure is assembled from n-alkanes with even numbered carbon chains ranging from C14 to C30 and fatty acids, predominantly hexadecanoic (palmitic) acid and octadecanoic (stearic) acid as studied using a combination of spectroscopic and chromatographic techniques, including Synchrotron-sourced Fourier-transform infrared microspectroscopy, x-ray photoelectron spectroscopy depth profiling and gas chromatography-mass spectrometry. Microcrystals of palmitic and stearic acids assembled on the surface of highly ordered pyrolytic graphite (HOPG) substratum were readily fabricated using solution deposition techniques. The use of GID techniques confirmed that both palmitic and stearic acids formed microcrystallites with the same polymorphic C-crystal form, that is, the same heteroepitaxial orientation to the HOPG substratum. Both palmitic and stearic acid crystallised surfaces displayed bactericidal activity against both Gram-negative, rod-shaped *Pseudomonas aeruginosa* and Gram-positive, spherical *Staphylococcus aureus* cells. Theoretical modelled using the single chain mean field theory confirmed that the surface of the crystallite induced lipid rearrangement to produce a bilayer pore similar to the graphene flake. The simplicity of the production of these microcrystallite interfaces suggests that a fabrication technique based on solution deposition could be effectively applied to form bactericidal nanocoatings. Speaker: Prof. Elena Ivanova (Swinburne Univeristy of Technology) • 16:40 17:00 Conference Photo (outside Synchrotron) • 17:00 19:00 Networking Reception & Poster Session 2h NCSS Exhibition Space #### NCSS Exhibition Space • Friday, 24 November • 08:00 09:00 Registration Oliphant Auditorium ### Oliphant Auditorium • 09:00 09:45 2017 Australian Synchrotron Stephen Wilkins Thesis Medal Award Convener: Prof. Andrew Peele (Australian Synchrotron) • 09:45 10:15 New BRIGHT Beamlines for the Australian Synchrotron Convener: Prof. Michael James (Australian Synchrotron) • 09:45 New BRIGHT Beamlines for the AUstralian Synchrotron 30m The 3 GeV Australian Synchrotron is one of Australia’s premier research facilities and, at about$300 million, represents one of the biggest single investments in scientific excellence in the nation’s history. Following its operation on behalf of the State of Victoria, the Australian Synchrotron is now owned and operated as part of the Australian Nuclear Science and Technology Organisation (ANSTO). While the majority of ANSTO’s operations are in Sydney, the Australian Synchrotron is located in Clayton and is staffed by ~140 scientists, engineers, technicians, and support staff. Since commencing user operations in 2007 the Australian Synchrotron operated 10 beamlines, with the Imaging and Medical Beamline being the last to come on-line in late 2012. The facility has now supported over 38,000 user visits, and generated more than 3,500 peer reviewed articles, with a sizable proportion appearing in leading journals. In July this year, the Australian Synchrotron announced the commencement of the BRIGHT Program to build the next eight new beamlines at the facility. These new beamlines will meet oversubscription and capability gaps in the existing program and will include: Micro-CT, Medium Energy X-ray Absorption Spectroscopy, BioSAXS, High energy Diffraction, High performance Macromolecular Crystallography, an X-ray Nanoprobe and a Micro-diffraction beamline. This presentation will detail the specifications, capabilities and timelines relating to the new BRIGHT beamlines, and highlight their complementarity with the existing research infrastructure at the Australian Synchrotron.
Speaker: Prof. Michael James (Australian Synchrotron)
• 10:15 10:30
Morning Tea
• 10:30 11:30
Concurrent Session 5: Advanced Materials 2 NCSS Seminar Room

#### NCSS Seminar Room

Convener: Prof. Brendan Kennedy (The University of Sydney)
• 10:30
Photocatalytic Hydrogen Production from Water and Biofuels 15m
This study describes the successful development of efficient M/titania photocatalysts (M = Ni, Ag, Pd, Pt, Au and Pd-Au) for alcohol photoreforming under UV excitation. Particular emphasis was placed on the roles of titania support (anatase, rutile, brookite or P25), co-catalyst, co-catalyst loading, alcohol (methanol, ethanol, ethylene glycol or glycerol) and alcohol concentration (0-100 vol.%) on photocatalytic hydrogen production rates. Hydrogen production rates were highly dependent on the metal co-catalyst, the co-catalyst loading and the support. Co-catalyst activities at the optimum metal loading of 0.5 wt.% decreased in the order Pd-Au > Pd ~ Pt > Ni ~ Au >> Ag. At a fixed alcohol concentration of 10 vol.%, hydrogen production rates for each M/titania photocatalyst system decreased in the order glycerol > ethylene glycol > propylene glycol > methanol > ethanol > isopropanol > tertbutanol >> water. The optimal alcohol concentrations were 10, 20, 40 and ~80 vol.% for glycerol-water, ethylene glycol-water, methanol-water and ethanol-water mixtures, respectively. Synchrotron XPS and EXAFS were critical for the identification of the active co-catalyst species in these M/titania systems (i.e. metallic Ni, Ag, Pd, Au or Pd-Au). Hydrogen production rates during alcohol-photoreforming showed distinct ''volcano curves'' when plotted against the d-band centre position of the metal co-catalyst (determined from valence band XPS) or M-H bond strength, with metallic Pd-Au, Pd and Pt positioned near the maxima in these plots. Results guide the development of improved semiconductor photocatalysts for solar hydrogen production.
Speaker: Ms. Wan-Ting Chen (The University of Auckland)
• 10:45
RSoXS – A Powerful New Tool for Probing Photonic Crystal Architectures 15m
The periodic structure of inverse opal photonic crystals creates photonic band gaps (PBGs), which can be exploited to enhance the performance of semiconductor photocatalysts for various photoreactions via a phenomenon known as the slow photon effect. Literature reports of the slow photon effect in metal-oxide inverse opal photocatalysts typically employ *ex-situ* characterization methods, which creates ambiguity when attempting to establish firm structure-activity relationships.$^{1}$ Resonant Soft X-ray Scattering (RSoXS) is a recently developed synchrotron technique that combines small angle X-ray scattering (SAXS) and X-ray absorption spectroscopy (XAS) allowing for multimodal detection of electronic ordering phenomena emerging and buried at interfaces (*i.e.* sites of catalysis).$^{2}$ Here, titania inverse opal thin films with PBGs at 400 nm (near the slow photon operating regime) were successfully fabricated by colloidal crystal templating onto silicon nitride substrates. The films comprised a face centred cubic (fcc) array of macropores in a nanocrystalline anatase titania matrix whose [111] growth direction is perpendicular to the underlying substrate. Preliminary RSoXS data in Figure 1 show scattering features comparable to the dimensions of the various features seen by scanning electron microscopy (SEM) for the titania inverse opal. Future work will utilize the recently developed *in-situ* RSoXS/TEM holder for *in-operando* photoelectrochemical hydrogen and oxygen gas evolution from alcohol-water mixtures under AM 1.5 G solar irradiation.
Speaker: Mr. Andrew Chan (The University of Auckland)
• 11:00
Development of a Medium-energy, High-resolution Synchrotron-based Diffraction Technique for In-situ Characterisation of Deformation Behaviour of Magnesium Alloys 15m
Modern diffraction techniques open the opportunities for in-situ studies of the structural and microstructural responses in the bulk of the materials to external stimuli. In this work, a novel high-resolution X-ray diffraction technique was developed using medium-energy (≤21 keV) synchrotron X-rays and a fast one-dimensional Mythen detector to promote the deformation mechanism studies of lightweight magnesium (Mg) alloys under uniaxial mechanical loading at room temperature. The capabilities and advantages of the technique are demonstrated on a model age-hardenable Mg–Sn based alloy in compression. The technique shows an extraordinary advantage for accurate lattice strain determination of both the α-Mg matrix and the strengthening precipitate phases. The strain resolution is approximately +/-2 × 10–4. Lattice strain partitioning and anisotropy in the α-Mg phase reveals the occurrence of micro-plasticity due to the activation of basal dislocation slip in Mg alloys and provides experimental information for characterising the plastic anisotropy of the materials. The initiation and growth of {10-12} tension twins are identified and quantified from the changes of integrated intensities of 10-10/0002 reflections as a function of stress. The critical resolved shear stresses for the activations of basal slip and tension twin modes in both non-aged and aged materials were estimated from in-situ measurements, showing quantitatively the age hardening effect of individual deformation mechanism. Such insights obtained with this technique will be useful for future development of advanced high strength age-hardenable Mg alloys.
Speaker: Dr. Zhiyang Wang (1. The Powder Diffraction Beamline, Australian Synchrotron; 2. Institute for Frontier Materials, Deakin University)
• 11:15
Effect of Sc and Zr on microstructure and mechanical properties of a model Al-Cu-Li base alloy 15m
Speaker: Ms. Katrin Mester (Institute for Frontier Materials, Deakin University)
• 10:30 11:30
Concurrent Session 5: Culture & Heritage
Convener: Dr. Peter Kopittke (The University of Queensland)
• 10:30
The new SIRIUS accelerator system at ANSTO: Design, capabilities and recent applications for material modification and characterisation using accelerated ions 30m
The Centre for Accelerator Science (CAS) facility at ANSTO has recently been expanded with the new 6 MV SIRIUS accelerator system with multiple beamlines for Ion Beam Analysis and Accelerator Mass Spectrometry [1]. The beamlines, end-stations and data acquisition software for the accelerator mass spectrometry (AMS) were custom built by NEC for rare isotope mass spectrometry, while the beamlines with end-stations for the ion beam analysis (IBA) are largely custom designed at ANSTO using in-house expertise. An overview of the 6 MV system and its performance will be given with emphasis on research capabilities of IBA beamlines and prospects for materials modification and characterisation We also report on recent applications of the new state of art research instrument at ANSTO - the nuclear microprobe beamline [2] and IBA microscopy in the fields of: i) semiconductor materials and devices characterisation, ii) bio-med for human health research, iii) minerals characterisation in geology and iv) archeometry for cultural heritage studies.
Speaker: Dr. Zeljko Pastuovic (Centre for Accelerator Science of ANSTO)
• 11:00
Novel in-situ studies at ACNS 15m
This presentation will highlight a number of new innovations regarding in-situ thermal studies at ACNS. These include: in-situ reduction of minerals at high temperature, with high concentration hydrogen gas on Wombat (high intensity diffractometer) and rapid hot sample changes; in-situ measurement of stress relief in welds using Kowari (residual strain scanner); and in-situ study of the morphological evolution of a low melting point alloy during solidification using Dingo (neutron radiography and tomography).
Speaker: Dr. Mark Reid (ANSTO)
• 11:15
Radiocarbon dating of Kimberley rock art 15m
One of the techniques being developed in the ARC Linkage project “Dating the Aboriginal rock art of the Kimberley region, Western Australia” uses radiocarbon dating of mud wasp nests. As one of the aims of the project is to establish an absolute chronology for the major Kimberley rock art styles, a dating technique that can be widely applied is being sought. Mud wasp nests in Australia have been dated to about 30 ka and it is their ability to survive for many millennia, and their ubiquity in shelters where rock art is found, that make them a target for investigation. The small size and very low carbon concentration of old, mineralised wasp nests means that many samples yield only tens of micrograms of carbon after chemical pretreatment. ANSTO’s accelerator mass spectrometry capability has been employed to provide age estimates for many of these small samples. Two key uncertainties that can detract from the application of this technique to rock art dating are those of the inbuilt age of carbon incorporated into the nest at the time of construction, and potential contamination of nests, post construction, with unknown carbon sources. Current research is focussed on methods to reduce these uncertainties.
Speaker: Mr. Finch Damien (University of Melbourne)
• 10:30 11:30
Concurrent Session 5: Structural Biology 2
Convener: Dr. Sofia Caria (La Trobe University)
• 10:30
Dynamic phase contrast x-ray imaging of the airways 30m
X-ray imaging has been instrumental in medical diagnostics for over 100 years. Now synchrotron x-ray sources are providing enough flux to realise high-speed x-ray movies and the coherence to capture soft tissue structures via phase contrast. Phase contrast x-ray imaging (PCXI) provides this soft tissue sensitivity by measuring how the x-ray wavefield changes in phase, whereas conventional x-ray images capture only x-ray attenuation. This talk will describe the development of single-grid, single-exposure PCXI, designed to capture several image modes at once, each as a high-speed x-ray movie [1-3]. Before these capabilities even arrive in hospitals, PCXI techniques can make a significant impact in biomedical research. The ability to non-invasively observe the structure and dynamics of soft tissue organs is already enabling better physiological understanding and the development of medical treatments. With particularly high contrast seen from the lungs and airways, this talk will describe how we have applied PCXI to reveal changes on the airway surface following the delivery of treatment for the airway disease associated with Cystic Fibrosis [4, 5]. [1] K.S. Morgan et al., *Optics Letters* 38, 4605 (2013). [2] K.S. Morgan et al. *Applied Physics Letters* 100.12, 124102 (2012). [3] K. S. Morgan et al., *Optics Express* 24 (21), 24435-24450 (2016). [4] K. S. Morgan et al., *American Journal of Respiratory and Critical Care Medicine* 190, 469 (2014). [5] M. Donnelley et al., *Respiratory Research*, 18(1), 95 (2017).
Speaker: Dr. Kaye Morgan (Monash University)
• 11:00
Evolution of complexity: A single dimer-interface mutant alters tertiary and quaternary structure leading to a dodecameric and inactive manganese superoxide dismutase 15m
To gain insights into the mechanism of the proton-coupled electron-transfer (PCET) in manganese superoxide dismutase (MnSOD), a potentially key residue, Ser126, at the conserved but asymmetric dimer interface of the MnSOD from Escherichia coli1 has been mutated with the intent to generate a monomeric species from which activity might be regenerated by complementation with an aliphatic carboxylic acid for the conserved dimer-interface-spanning glutamate (Glu170) that is lost on dimer breakup. After charge repulsion with the Ser126Asp mutant failed to disrupt the canonical dimer, steric bulk was ventured. The mutation Ser126Trp abolishes superoxide dismutase activity; complementation has, so far, failed to restore activity. X-ray crystallographic studies (Australian Synchrotron, 2.85-Å resolution, hexagonal P6(3)22, Z = 2, Rwork = 0.166, Rfree = 0.244) show substantial preservation of the dimer interface and significant movement of active-site residues. Most remarkably, the C-terminal pair of alpha helices (residues 180-205), which in wild-type are buried under a loop to form a knot, fold out, domain swap and insert into a neighbouring subunit, forming a dodecamer. In solution, this species is observable by AUC, but the dominant species present is the monomer. Having “evolved” complexity by accident, the challenge is now to find mutations that both stabilise this dodecamer and restore functionality.
Speaker: Prof. Geoffrey Jameson (Massey University)
• 11:15
The long and short of DAH7PS: distinct quaternary structures of two type II isozymes from Pseudomonas aeruginosa 15m
The shikimate pathway is responsible for the biosynthesis of key aromatic metabolites including the aromatic amino acids phenylalanine, tyrosine, and tryptophan and, in the case of *Pseudomonas aeruginosa*, the toxic secondary metabolite pyocyanin.1 The enzyme 3-deoxy-D-*arabino*-heptulosonate 7-phosphate synthase (DAH7PS) catalyses the first step of the shikimate pathway and is often subject to feedback inhibition by pathway end products.2 The allosteric binding sites are generally located in close proximity to the interfaces and, as such, quaternary structure plays a key role in the function and regulation of the enzyme.3 The presence of structural elements that are additional to the core catalytic domain influences the nature of the quaternary assembly and hence these structural elements are related to the allosteric properties of the enzyme. We have solved the structure of two DAH7PS isozymes from *P. aeruginosa*, revealing for the first time the structure of a short form enzyme that is involved in pyocyanin biosynthesis. These structures illuminate the distinct quaternary assemblies that are likely associated with unique allosteric properties of these enzymes. [1] Lau, G. W., Hassett, D. J., Ran, H. M., and Kong, F. S. (2004) Trends in Molecular Medicine 10, 599-606. [2] Blackmore, N. J., Reichau, S., Jiao, W. T., Hutton, R. D., Baker, E. N., Jameson, G. B., and Parker, E. J. (2013) Journal of Molecular Biology 425, 1582-1592. [3] Jiao, W., Blackmore, N. J., Nazmi, A. R., and Parker, E. J. (2017), PLoS One 12, 21.
Speaker: Mr. Oliver Sterritt (University of Canterbury)
• 11:30 12:20
Plenary Session 5: Assoc. Rachel Popelka-Filcoff – Unravelling the History of Indigenous Australian Natural Pigments Using the Nuclear and Spectroscopic Methods
Convener: Dr. Mark Reid (ANSTO)
• 11:30
Discovering the History of Indigenous Australian Natural Pigments Using Nuclear and Spectroscopic Methods 50m
Complex samples from natural and human-made processes offer a diversity of complicated and fascinating examples where characterisation by multiple advanced analytical methods is the only way to understand their complete story. The use of radioanalytical and X-ray methods provide data which is often not influenced by matrix effects and can be non-destructive to the sample. These characteristics make these methods appealing for cultural heritage questions and objects. Radioanalytical methods such as neutron activation analysis (NAA), in combination with advanced spectroscopy methods such as X-ray fluorescence microscopy (XFM), provide insight to these questions. This presentation will provide an overview on recent research in our laboratory in the areas of cultural heritage, in particular Indigenous Australian natural mineral pigments, and the insights into cultural questions by using national Australian facilities. The combination of cultural context, strategic sampling and development of methods leads to insightful answers to cultural research. The context for the samples can be diverse; however similar questions about composition (including multiple layers), intertwined material/chemical/physical properties and material provenance underlie the research objectives.
Speaker: Dr. Rachel Popelka-Filcoff (Flinders University)
• 12:20 12:30
Closing Remarks and Awards
Convener: Anthony Chesman (CSIRO)
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