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ANSTO Publications Online

Welcome to the ANSTO Institutional Repository known as APO.

The APO database has been migrated to version 8.3. The functionality has changed, but the content remains the same.

ANSTO Publications Online is a digital repository for publications authored by ANSTO staff since 2007. The Repository also contains ANSTO Publications, such as Reports and Promotional Material. ANSTO publications prior to 2007 continue to be added progressively as they are in identified in the library. ANSTO authors can be identified under a single point of entry within the database. The citation is as it appears on the item, even with incorrect spelling, which is marked by (sic) or with additional notes in the description field.

If items are only held in hardcopy in the ANSTO Library collection notes are being added to the item to identify the Dewey Call number: as DDC followed by the number.

APO will be integrated with the Research Information System which is currently being implemented at ANSTO. The flow on effect will be permission to publish, which should allow pre-prints and post prints to be added where content is locked behind a paywall. To determine which version can be added to APO authors should check Sherpa Romeo. ANSTO research is increasingly being published in open access due mainly to the Council of Australian University Librarians read and publish agreements, and some direct publisher agreements with our organisation. In addition, open access items are also facilitated through collaboration and open access agreements with overseas authors such as Plan S.

ANSTO authors are encouraged to use a CC-BY licence when publishing open access. Statistics have been returned to the database and are now visible to users to show item usage and where this usage is coming from.

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    Crystal structure of a UDP-GlcNAc epimerase for surface polysaccharide biosynthesis in Acinetobacter baumannii
    (Public Library of Science (PLoS), 2018-01-19) Shah, BS; Ashwood, HE; Harrop, SJ; Farrugia, DN; Paulsen, IT; Mabbutt, BC
    With new strains of Acinetobacter baumannii undergoing genomic analysis, it has been possible to define regions of genomic plasticity (RGPs), encoding specific adaptive elements. For a selected RGP from a community-derived isolate of A. baumannii, we outline sequences compatible with biosynthetic machinery of surface polysaccharides, specifically enzymes utilized in the dehydration and conversion of UDP-N-acetyl-D-glucosamine (UDP-D-GlcNAc). We have determined the crystal structure of one of these, the epimerase Ab-WbjB. This dehydratase belongs to the ‘extended’ short-chain dehydrogenase/reductase (SDR) family, related in fold to previously characterised enzymes CapE and FlaA1. Our 2.65Å resolution structure of Ab-WbjB shows a hexamer, organised into a trimer of chain pairs, with coenzyme NADP+ occupying each chain. Specific active-site interactions between each coenzyme and a lysine quaternary group of a neighbouring chain interconnect adjacent dimers, so stabilising the hexameric form. We show UDP-GlcNAc to be a specific substrate for Ab-WbjB, with binding evident by ITC (Ka = 0.23 μmol-1). The sequence of Ab-WbjB shows variation from the consensus active-site motifs of many SDR enzymes, demonstrating a likely catalytic role for a specific threonine sidechain (as an alternative to tyrosine) in the canonical active site chemistry of these epimerases. © 2018 Shah et al. This is an open access article distributed under the terms of the Creative Commons Attribution License (CC BY 4.0), which permits unrestricted use, distribution, and reproduction in any medium, provided the original author and source are credited.
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    Structural evolution of trimethylacetonitrile under pressure: a combined X‑ray diffraction and computational study
    (American Chemical Society (ACS), 2024-08-23) Blake, RM; Stapleton, ND; Jones, IM; Brookes, JR; Turner, GF; Bird, SA; Riboldi-Tunnicliffe, A; Williamson, RM; Young, R; Maynard-Casely, HE; Spagnoli, D; Moggach, SA
    Three high-pressure phases of trimethylacetonitrile, a compound of potential interest in the context of Titan’s atmospheric chemistry, have been investigated using single-crystal X-ray diffraction, periodic density functional theory, and CrystalExplorer intermolecular energy calculations. A disordered tetragonal P4/nmm phase is formed between 0.07 and 0.29 GPa (denoted hp-I). Compression to 0.43 GPa forms an ordered orthorhombic Pnma phase (hp-II), which transforms to a monoclinic P21/m phase (hp-III) at 1.52 GPa. The hp-III phase persists to at least 3.34 GPa. Phase transitions are driven by densification of the crystal and facilitated by rearrangement of the supramolecular hydrogen-bonding network, with 180° reorientation of half the molecules. Compression of each phase is associated with slight shortening of the intermolecular hydrogen bonds, with gradual destabilization of the cohesive energy to 3.34 GPa. © 2024 American Chemical Society.
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    A late Pleistocene‐Holocene record of tropical monsoon climate from groundwater noble gases and isotopes in the Leizhou Peninsula, Southern China
    (American Geophysical Union (AGU), 2025-12-28) Li, SH; Chen, JY; Aeschbach, W; Cendón, DI; Freundt, F; Wei, W; Tian, D; Wu, Q; Li, R; Gong, RY; Xie, ZL; Zeng, G; Yang, ZZ; Liang, ZB
    Abstract Groundwater from the Leizhou Peninsula in tropical South China provides one of the first noble‐gas based paleoclimate reconstructions from the East Asian monsoon region. Radiocarbon dating establishes a robust chronology spanning the Late Pleistocene to the Holocene. Noble gas temperatures reveal a minimum glacial‐to‐Holocene warming of ∼5°C–6°C, consistent with global low‐latitude groundwater records. Stable isotopes (δ 18 O) covary with excess air, indicating that they primarily reflect monsoon‐driven precipitation changes rather than temperature. These records point to suppressed recharge during the Last Glacial Maximum, a short‐lived weakening of the summer monsoon during the Younger Dryas, and intensified precipitation in the early Holocene. By jointly resolving temperature and precipitation signals, fossil groundwater offers a dual constraint on tropical paleoclimate that complements existing continental records and provides benchmarks for testing climate model sensitivity in East Asia. Plain Language Summary Reconstructing past climate in tropical East Asia is essential for understanding glacial‐interglacial transitions in low‐latitude regions. Here we use ancient groundwater from the Leizhou Peninsula in South China as a natural archive. When rainwater infiltrates the ground, it traps noble gases and isotopes that preserve the temperature and rainfall conditions at the time of recharge. Our results indicate that temperatures at the time of groundwater recharge during the last ice age were at least ∼5°C–6°C colder than today. The isotope record further reveals suppressed recharge during the peak of the Last Glacial Maximum, a short‐lived weakening of the summer monsoon during the Younger Dryas, and intensified precipitation in the early Holocene. Together, these findings demonstrate that ancient groundwater provides a powerful and underutilized archive of tropical paleoclimate change. Key Points Noble gas temperatures from Leizhou groundwater indicate a minimum ∼5°C–6°C glacial‐to‐Holocene warming in tropical East Asia Covariation of δ 18 O with excess air shows that isotopes primarily record monsoon precipitation and recharge dynamics, not temperature The groundwater record documents Last Glacial Maximum aridity, a short Younger Dryas weakening, and an early Holocene monsoon maximum, consistent with the regional lake and speleothem archives. © 2026 American Geophysical Union. Open Access CC BY-NC 4.0.
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    Polymorphism in LiDy(WO4)2: Phase tunable synthesis, neutron diffraction, and symmetry-driven upconversion red emission
    (Elsevier, 2023-06) Munirathnappa, AK; Maurya, SK; Kumar, K; Hester, JR; Kumar, R; Shivaprasad, SM; Sundaram, NG
    Tunable polymorphic structures to achieve novel properties are of great concern for energy-related applications. Herein, we demonstrate temperature-driven irreversible structural phase transition in LiDy(WO4)2 (β-LiDyW and α-LiDyW). A facile sol-gel method has been employed to achieve phase pure crystalline polymorphs at relatively lower temperatures and time. LiDy(WO4)2 crystallizes in a monoclinic wolframite-type structure (space group, P2 1 /n, No = 14) at ambient temperature and a Scheelite-like tetragonal structure (space group, I41/a, No = 88) upon heating at high temperature. Crystal structure analysis shows that Li+ and Dy3+ occupy the distinct site, and W forms a distorted WO6 octahedron in the β-LiDyW phase. In contrast, Li+ and Dy3+ are statistically distributed on a dodecahedral S 4 site sharing a similar crystallographic lattice site, and W forms a WO4 tetrahedron in the α-LiDyW phase. The Wolframite to Scheelite (β → α) transformation is due to the increase in the crystal symmetry on the heating function where distorted WO6 transformed to free WO4 going from β → α phase and coordination of W+6 is lowered. Density functional theory calculations at 0 K revealed that the β-LiDyW is energetically more favorable than α-LiDyW by 337.3 meV per formula unit. The co-substitution of the Yb3+−Er3+ pair in LiDy(WO4)2 lattice displays a concentration-dependent upconversion red emission when excited with 980 nm. The monoclinic phase of LiDy0.7Yb0.2Er0.1(WO4)2 shows an intense red emission at 656 nm due to inherent lower crystal symmetry. Distorted WO6 and chemically induced lattice distortions in β-LiDy0.7Yb0.2Er0.1(WO4)2 would have strongly influenced the coordination environment of the Er3+ to achieve red emission. This study presents the structural relationship among the tunable crystallographic phases of LiDy(WO4)2 with the observed red emission induced by Yb3+−Er3 upon 980 nm irradiation. © 2023 Elsevier Ltd. All rights reserved.
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    Potassium– and Lithium–Ammonia intercalation into excitonic insulator candidate Ta2NiSe5
    (American Chemical Society (ACS), 2024-10-08) Hyde, PA; Avdeev, M; Rees, NH; Clarke, SJ
    Two new reduced phases derived from the topical excitonic insulator candidate Ta2NiSe5 have been synthesized via the intercalation of lithium and potassium from solutions of the metals in liquid ammonia. Li(NH3)Ta2NiSe5 and KTa2NiSe5 both crystallize in orthorhombic space group Pmnb with the following lattice parameters: a = 3.5175(1) Å, b = 18.7828(7) Å, and c = 15.7520(3) Å and a = 3.50247(3) Å, b = 13.4053(4) Å, and c = 15.7396(2) Å, respectively. They have increased unit cell volumes of 48% and 31%, respectively, relative to that of Ta2NiSe5. Significant rearrangement of the transition metal selenide layers is observed in both intercalates compared to the parent phase. In Li(NH3)Ta2NiSe5, neutron diffraction experiments confirm the location of the light Li, N, and H atoms, and solid-state nuclear magnetic resonance (NMR) experiments show that H, N, and Li each occupy a single environment at ambient temperature on the NMR time scale. Magnetometry data show that both intercalates have increased magnetic susceptibilities relative to that of Ta2NiSe5, consistent with the injection of electrons during intercalation and an enhancement of the Pauli paramagnetism. © 2024 The Authors. Published by American Chemical Society. Open Access CC BY 4.0.