ORCID Profile
0000-0003-0038-2785
Current Organisation
Curtin University
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Research Topics
In Research Link Australia (RLA), "Research Topics" refer to ANZSRC FOR and SEO codes. These topics are either sourced from ANZSRC FOR and SEO codes listed in researchers' related grants or generated by a large language model (LLM) based on their publications.
Top 5 Research Topics
ANZSRC Field of Research (FoR)
Physical Chemistry (Incl. Structural) | Electrochemistry | Theoretical And Computational Chemistry Not Elsewhere Classified | Structural Chemistry | Geology | Biological And Medical Chemistry | Condensed Matter Physics | Resources Engineering Not Elsewhere Classified | Computation Theory and Mathematics | Artificial Intelligence and Image Processing | Urban Analysis and Development | Urban Design | Geochronology | Extraterrestrial Geology | Physical Chemistry Not Elsewhere Classified | Simulation and Modelling | Urban and Regional Planning | Resources Engineering and Extractive Metallurgy | Interdisciplinary Engineering | Environmental Engineering Not Elsewhere Classified | Planetary Science (excl. Extraterrestrial Geology) | Other Information, Computing And Communication Sciences | Condensed Matter Physics—Structural Properties | Computation Theory And Mathematics Not Elsewhere Classified | Geospatial Information Systems | Simulation And Modelling | Engineering And Technology Not Elsewhere Classified | Infrastructure Engineering and Asset Management | Theoretical and Computational Chemistry | Quantum Chemistry | Chemical Engineering Not Elsewhere Classified | Theory Of Materials | Theoretical and Computational Chemistry not elsewhere classified | Engineering Practice | Surfaces and Structural Properties of Condensed Matter | Computer Vision | Condensed Matter Imaging | Intelligent Robotics
ANZSRC Socio-Economic Objective (SEO)
Chemical sciences | Physical sciences | Computer software and services not elsewhere classified | Measurement standards and calibration services not elsewhere classified | Biological sciences | Education and Training not elsewhere classified | Mining Machinery and Equipment | Productivity (excl. Public Sector) | Other | Conservation and efficiency | Urban Planning | Regional Planning | Integrated systems | Expanding Knowledge in Technology | Energy transformation not elsewhere classified | Expanding Knowledge in the Earth Sciences | Expanding Knowledge in the Chemical Sciences | Expanding Knowledge in the Physical Sciences | Expanding Knowledge in Engineering |
Related Links
Publications
Can macrocyclic phosphonate molecules inhibit barium sulfate crystallization?
Publisher: Royal Society of Chemistry (RSC)
Date: 2019
DOI: 10.1039/C8CE01869C
Abstract: Macrocyclic compounds such as DOTP and NOTP are found to inhibit precipitation of barium sulfate just as potently as their non-cyclic counterparts depending on the ionisation state of the molecule.
Prevalence and stability of antibodies to 37 human papillomavirus types — A population-based longitudinal study
Publisher: Elsevier BV
Date: 11-2010
DOI: 10.1016/J.VIROL.2010.07.046
Abstract: Information about serostability of cutaneous HPV types over time is very limited. We investigated seroprevalence and serostability of 37 different HPV types over 4½ years in an Australian population-based study. Sera and data were analyzed for 390 people who had never been diagnosed with SCC and had blood collected in 1992, 1993 and 1996. Eighty-six percent of participants were seropositive to at least one of the 37 HPV types at baseline. HPV-4 was the type with the highest seroprevalence (41%), followed by HPV-38 and HPV-8 (both 33%). Over 90% of people retained their baseline serostatus during the 4½ year follow-up. Highest serostability was observed for HPV-88 (99.7% stayed seropositive or seronegative), while HPV-65 was least stable with 17% altering their serostatus during follow-up. Seroprevalence to cutaneous HPV types are relatively stable over time, and a single measure can be used as a reasonable marker of long-term antibody status.
Input and selected output files for simulations of sunset yellow dimers
Publisher: Curtin University
Date: 2014
Toward a Fundamental Understanding of Molecular Recognition: A Synthetic and Computational Study of Morphological Control of Ca3Al2(OH)12
Publisher: American Chemical Society (ACS)
Date: 16-05-2002
DOI: 10.1021/JP015528K
The size and shape of molecular ions and their relevance to the packing of the hexafluorophosphate salts
Publisher: Royal Society of Chemistry (RSC)
Date: 1992
DOI: 10.1039/DT9920003541
Stabilisation of Aragonite: The Role of Mg2+ and Other Impurity Ions
Publisher: American Chemical Society (ACS)
Date: 19-12-2019
DOI: 10.26434/CHEMRXIV.11364857.V1
Abstract: Aragonite formation and stabilisation in seawater is still an area of active investigation since the thermodynamically stable product at room temperature is calcite. In this manuscript, purely inorganic systems that were found to stabilise aragonite were analysed by various techniques. Dynamic Light Scattering was used to characterise the nucleation behaviour of the system and it was found that the presence of magnesium ions during crystal formation inhibits nucleation overall, not just calcite nucleation. In addition, it was found that sulfate is not necessary to stabilise aragonite. Microanalysis by energy dispersive X-ray spectroscopy (EDS) and electron backscatter diffraction (EBSD) revealed that the aragonite that was formed had a disordered core with, sodium, magnesium and sulfate ions incorporated into the structure. To the best of the authors’ knowledge this is the first time an ACC core in aragonite has been visualised in a completely abiotic, synthetic system (in the absence of organic molecules). Inclusion of these impurities into the structure may explain the stability of aragonite in natural seawaters.
Synthesis, Stereochemistry and Antiparasitic Activity of Derivatives of (4R)-4,6-Dihydroxy-N-methyl-1,2,3,4-tetrahydroisoquinoline
Publisher: Wiley
Date: 13-02-2017
Atomic force microscope adhesion measurements and atomistic molecular dynamics simulations at different humidities
Publisher: IOP Publishing
Date: 23-01-2017
Atomistic modelling of gibbsite: surface structure and morphology
Publisher: Elsevier BV
Date: 2000
Crystallisation of α-lactose monohydrate from dimethyl sulfoxide (DMSO) solutions: influence of β-lactose
Publisher: Elsevier BV
Date: 09-1999
Modelling non-stationary precipitation systems: Sources of error and their propagation
Publisher: Elsevier BV
Date: 12-2000
The interstellar gas-phase formation of CO2 - Assisted or not by water molecules?
Publisher: Elsevier BV
Date: 2006
Luminescent Probes of Crystal Growth: Surface Charge and Polar Axis Sense in Dye‐Doped Potassium Hydrogen Phthalate
Publisher: Wiley
Date: 05-10-2004
The controlled disassembly of mesostructured perovskites as an avenue to fabricating high performance nanohybrid catalysts
Publisher: Springer Science and Business Media LLC
Date: 25-05-2017
DOI: 10.1038/NCOMMS15553
Abstract: Versatile superstructures composed of nanoparticles have recently been prepared using various disassembly methods. However, little information is known on how the structural disassembly influences the catalytic performance of the materials. Here we show how the disassembly of an ordered porous La 0.6 Sr 0.4 MnO 3 perovskite array, to give hexapod mesostructured nanoparticles, exposes a new crystal facet which is more active for catalytic methane combustion. On fragmenting three-dimensionally ordered macroporous (3DOM) structures in a controlled manner, via a process that has been likened to retrosynthesis, hexapod-shaped building blocks can be harvested which possess a mesostructured architecture. The hexapod-shaped perovskite catalyst exhibits excellent low temperature methane oxidation activity ( T 90% =438 °C reaction rate=4.84 × 10 −7 mol m −2 s −1 ). First principle calculations suggest the fractures, which occur at weak joints within the 3DOM architecture, afford a large area of (001) surface that displays a reduced energy barrier for hydrogen abstraction, thereby facilitating methane oxidation.
Prediction of Soai Reaction Enantioselectivity Induced by Crystals of N-(2-Thienylcarbonyl)glycine
Publisher: American Chemical Society (ACS)
Date: 12-03-2012
DOI: 10.1021/CG300207D
Imaging problems on insulators: What can be learnt from NC-AFM modelling on CaF2?
Publisher: Springer Science and Business Media LLC
Date: 03-2001
Boehmite-Derived γ-Alumina System. 2. Consideration of Hydrogen and Surface Effects
Publisher: American Chemical Society (ACS)
Date: 20-04-2004
DOI: 10.1021/CM035193E
Structure of small Ni clusters on SiO2
Publisher: Springer Science and Business Media LLC
Date: 1995
DOI: 10.1007/BF00813674
The effect of calcium cations on the precipitation of barium sulfate 2: Calcium ions in the presence of organic additives
Publisher: Elsevier BV
Date: 10-2004
Mechanisms of Dye Incorporation into Potassium Sulfate: Computational and Experimental Studies
Publisher: American Chemical Society (ACS)
Date: 08-06-2007
DOI: 10.1021/JP071177J
Structural Correspondence of Solution, Liquid Crystal, and Crystalline Phases of the Chromonic Mesogen Sunset Yellow
Publisher: American Chemical Society (ACS)
Date: 02-07-2014
DOI: 10.1021/CG500752X
Effects of organic additives on calcium sulfate scaling in pipes
Publisher: CSIRO Publishing
Date: 2009
DOI: 10.1071/CH08464
Abstract: A comprehensive study of the effects of nine organic additives on the formation of calcium sulfate scale in a pipe system was conducted using a multiple pipe flow system. Several factors that influence the inhibitory capability of phosphonic and carboxylic additives such as their chemical structure, their concentration, and the run time were closely scrutinized. Results showed that the organic additives influence the deposition of calcium sulfate on the walls of a pipe flow system at various levels. The superiority of the phosphonic additives, especially N,N,N′,N′-ethylenediaminetetramethylenephosphonic acid (EDTP) and nitrilotrimethylenephosphonic acid (NTMP), to other organic compounds with respect to scale prevention is discussed thoroughly. For the first time, it was demonstrated that a solution with a given concentration of inhibitor that is continuously refreshed in a pipe reactor becomes less effective over time. The morphology of the scales formed in the presence of different additives is also studied, using scanning electron microscopy.
What is syncrystallization? States of the pH indicator methyl red in crystals of phthalic acid
Publisher: American Chemical Society (ACS)
Date: 04-2006
DOI: 10.1021/JA0601181
Abstract: The concept of syncrystallization was reinvestigated by focusing on phthalic acid (PA) grown with methyl red (MR). Crystals are alternately red and yellow in adjacent growth sectors. X-ray structures of MR and its cocrystals, revealing MR in the neutral, zwitterionic, and protonated states, as well as measurements of linear birefringence and linear dichroism of mixed crystals, were used to investigate mechanisms of PA coloring. These experiments were complemented by force field calculations of the lowest energy stable surfaces of expressed facets and energies of MR on and in crystals, as well as molecular orbital calculations of MR. Two MR species were detected in PA having distinct energies, polarizations, and face selectivities. Assignments of structures to these MRs, previously thought to be neutral and protonated, required a nuanced analysis of hydrogen bonds. The essential difference between yellow and red species is whether the MR carboxylic acid proton is inter- or intramolecularly hydrogen bound. Inferences about mixed crystal structure drawn from an examination of cocrystals of PA and MR are inconsistent with polarization spectroscopy signaling caution when using stoichiometric compounds as models of dilute solid solutions. Upon heating mixed crystals, linear dichroism diminishes and oriented, elongated pools of MR separate and pass through the bulk in directions perpendicular to the direction of elongation. These bâtonnets subsequently crystallize leaving macroscopic oriented crystals of a MR-rich phase within PA. No evidence was found for the simultaneous crystallization of MR and PA however, the MR reorientation on heating as well as the separation and recrystallization of a MR-rich phase are distinct processes that could be embraced by the literal meaning of syncrystallization.
MARVIN: A new computer code for studying surfaces and interfaces and its application to calculating the crystal morphologies of corundum and zircon
Publisher: Royal Society of Chemistry (RSC)
Date: 1995
DOI: 10.1039/FT9959100925
Relationships between computed and experimentally determined molecular volumes and radii
Publisher: Royal Society of Chemistry (RSC)
Date: 1993
DOI: 10.1039/DT9930000423
Molecular Mechanics Study of Oligomeric Models for Poly(ferrocenylsilanes) Using the Extensible Systematic Forcefield (ESFF)
Publisher: American Chemical Society (ACS)
Date: 1996
DOI: 10.1021/JA953680S
Benchmarking Calculated Lattice Parameters and Energies of Molecular Crystals Using van der Waals Density Functionals
Publisher: American Chemical Society (ACS)
Date: 09-07-2014
DOI: 10.1021/CT500335B
Abstract: The development of new functionals and methods to accurately describe van der Waals forces in density functional theory (DFT) has become popular in recent years, with the vast majority of studies assessing the accuracy of the energetics of collections of molecules, and to a lesser extent molecular crystalline systems. As the energies are a function of the atom positions, we assess the accuracy of DFT calculations from both a geometric and energetics point of view for the C21 reference data set of Otero-de-la-Roza and Johnson for molecular crystals, and a set of monosaccharide molecular crystals. In particular, we examine the performance of exchange-correlation functionals designed to handle van der Waals forces, including the vdW-DF, vdW-DF2, and XDM methods. We also assess the effect of using small and large basis sets, the choice of basis functions (local atomic orbitals using the SIESTA code versus planewaves using the Quantum ESPRESSO code), and the effect of corrections for basis set superposition errors. Finally, we examine the geometries and energies of the S22 reference set of molecular complexes. Overall, the most accurate geometries for both choices of basis functions are obtained with the vdW-DF2 functional, while the most accurate lattice energies are obtained using vdW-DF2 with local atomic orbitals and XDM with planewaves with mean absolute errors of less than 4 kJ/mol.
Size and shape characteristics of inorganic molecules and ions and their relevance to molecular packing problems
Publisher: Royal Society of Chemistry (RSC)
Date: 1991
DOI: 10.1039/DT9910003419
GDIS: A visualization program for molecular and periodic systems
Publisher: Walter de Gruyter GmbH
Date: 05-2005
DOI: 10.1524/ZKRI.220.5.580.65071
Abstract: GDIS is a freely available chemical visualization program for displaying molecules, periodic structures, and crystal morphologies. A key feature of the package is the mechanism for constructing and manipulating arbitrary crystal surfaces. This enables GDIS to offer a powerful tool set for computing surface and interfacial properties and predicting crystal morphologies. Also included are modules for computing powder diffraction patterns, generating molecular surfaces, and analyzing dynamics trajectories. Further, the program may be used as a graphical interface to simplify the construction of input files for the command line codes: GULP, GAMESS(US), and SIESTA.
Dislocation-Actuated Growth and Inhibition of Hexagonal l -Cystine Crystallization at the Molecular Level
Publisher: American Chemical Society (ACS)
Date: 24-12-2014
DOI: 10.1021/CG501485E
Investigation into the effects of phosphonic inhibitors on the formation of calcium sulfate scales
Publisher: Informa UK Limited
Date: 05-2011
The epitaxial growth of cholesterol crystals from bile solutions on calcite substrates
Publisher: American Chemical Society (ACS)
Date: 25-05-2004
DOI: 10.1021/JA0488030
Abstract: Epitaxial relationships between the surfaces of inorganic and bioorganic crystals can be an important factor in crystal nucleation and growth processes in a variety of biological environments. Crystalline cholesterol monohydrate (ChM), a constituent of both gallstone and atherosclerotic plaques, is often found in association with assorted mineral phases. Using in situ atomic force microscopy (AFM) and well-characterized model bile solutions, the nucleation and epitaxial growth of ChM on calcite (104) surfaces in real-time is demonstrated. The growth rates of in idual cholesterol islands formed on calcite substrates were determined at physiological temperatures. Evidence of Ostwald's ripening was also observed under these experimental conditions. The energetics of various (104) calcite/(001) ChM interfaces were calculated to determine the most stable interfacial structure. These simulations suggest that the interface is fully hydrated and that cholesterol hydroxyl groups are preferentially positioned above carbonate ions in the calcite surface. This combination of experimental and theoretical work provides a clearer picture of how preexisting mineral seeds might provide a viable growth template that can reduce the energetic barrier to cholesterol nucleation under some physiological conditions.
Interatomic potentials for simulating MnO 2 polymorphs
Publisher: Informa UK Limited
Date: 15-01-2005
Timoshenko Bending and Eshelby Twisting Predicted in Molecular Nanocrystals
Publisher: American Chemical Society (ACS)
Date: 03-10-2018
Silver(i ), gold(i ) and palladium(ii ) complexes of a NHC-pincer ligand with an aminotriazine core: a comparison with pyridyl analogues
Publisher: Royal Society of Chemistry (RSC)
Date: 2016
DOI: 10.1039/C5DT04213E
Abstract: The twisted vs. linear conformation of newly synthesised silver and gold complexes of chelating C,N,C diethylaminotriazinyl-bridged bis(NHC) pincer ligands have been rationalised by computational studies.
Powder diffraction and crystal structure prediction identify four new coumarin polymorphs
Publisher: Royal Society of Chemistry (RSC)
Date: 2017
DOI: 10.1039/C7SC00168A
Abstract: Crystal structures of four new coumarin polymorphs were solved by crystal structure prediction method and their lattice and free energies were calculated by advanced techniques.
Comparison of the effect growth inhibitors have on an isostructural pair of salts
Publisher: Royal Society of Chemistry (RSC)
Date: 2005
DOI: 10.1039/B501965F
Input and selected output files for simulations of benzene adsorbed on the Cu (111) surface
Publisher: Curtin University
Date: 2014
A Supramolecular Ice Growth Inhibitor
Publisher: American Chemical Society (ACS)
Date: 30-09-2016
DOI: 10.1021/JACS.6B08267
Properties of small clusters at ionic surfaces: (NaCl)n clusters (n=148) at the (100) MgO surface
Publisher: American Physical Society (APS)
Date: 15-05-1995
Controlling mesoscale crystal helicity with additives, again
Publisher: American Chemical Society (ACS)
Date: 02-05-2011
DOI: 10.1021/CG200375T
Understanding the mechanism by which nitrilotriacetic acid interacts with precipitating barium sulfate
Publisher: Royal Society of Chemistry (RSC)
Date: 2006
DOI: 10.1039/B608302A
Understanding barium sulfate precipitation onto stainless steel
Publisher: Elsevier BV
Date: 03-2008
The General Utility Lattice Program (GULP )
Publisher: Informa UK Limited
Date: 05-2003
Computer prediction of crystal morphology
Publisher: Elsevier BV
Date: 02-2003
Difference Hirshfeld fingerprint plots: a tool for studying polymorphs
Publisher: Royal Society of Chemistry (RSC)
Date: 2017
DOI: 10.1039/C6CE02535H
Detection and typing of cutaneous human papillomavirus types—A comparison of three different methods
Publisher: Elsevier BV
Date: 05-2013
DOI: 10.1016/J.JVIROMET.2012.10.010
Abstract: Cutaneous human papillomavirus (HPV) may play a role in the development of cutaneous squamous cell carcinoma. HPV copy numbers in cutaneous squamous cell carcinoma are very low and hence sensitive and reliable detection methods are important, particularly to examine the natural history of cutaneous HPV. In the present study, the presence of cutaneous HPV types was examined in 194 skin swabs and in a subgroup of 91 skin swabs, and compared using three different PCR based methods: (i) beta/gamma cutaneous HPV PCR reverse-line-blotting (BGC-PCR RLB), (ii) multiplex cutaneous papillomavirus genotyping (McPG) and (iii) FAP PCR. The HPV prevalence was 75% (68/91) with BGC-PCR RLB, 64% (124/194) with McPG and 72% (139/194) with FAP PCR. The agreement for the detection of HPV between the three methods in the subset of 91 s les was 73% (66/91 kappa=0.34) for BGC-PCR RLB and McPG, 75% (68/91 kappa=0.32) for BGC-PCR RLB and FAP PCR, and 69% (63/91 kappa=0.25) for McPG and FAP PCR. For McPG and FAP PCR, 194 specimens were tested in total, with an overall agreement of 66% (129/194 kappa=0.24) for the detection of HPV. The concordance between the three methods was moderate, which could be explained by different HPV types detectable with each method the high number of multiple infections and the low viral copy number in human skin. Overall, many cutaneous HPV types were identified and multiple HPV types were found frequently in the human skin swabs.
Molecular modeling of phosphonate molecules onto barium sulfate terraced surfaces
Publisher: American Chemical Society (ACS)
Date: 18-03-2006
DOI: 10.1021/JP054916+
Abstract: The adsorption of phosphonate molecules onto mineral surfaces is of interest due to their use as scale inhibitors. Molecular modeling is an important tool that can aid the fundamental understanding of how these inhibitors operate. This paper presents an empirical molecular mechanics study of the adsorption of a series of straight chain phosphonate molecules onto barium sulfate. It has been found that inhibition can be predicted for this straight chain series of molecules, which differ by the number of phosphonate groups present as well as by the chain length. Even more importantly, the modeling results can predict which faces will be preferred, and this has been verified by scanning and transmission electron microscopy on the resultant barite particles. It has been found that, in general, lattice matching results in the lowest replacement energy for all of the organic molecules investigated. The agreement between the experiment and the model confirms that the dominant mechanism of interaction for the additives on barium sulfate is via the deprotonated phosphonate groups with the barium ions on the surface.
Robert Boyle's chiral crystal chemistry: Computational re-evaluation of enantioselective adsorption on quartz
Publisher: Wiley
Date: 2006
DOI: 10.1002/CHIR.20229
Abstract: While searching for early ex les of interactions of organic chromophores with minerals in the context of a systematic study of the process of dyeing crystals, we came across Robert Boyle's description of an experiment that may have been evidence of the enantioselective adsorption of a natural product, carminic acid (7-beta-D-glucopyranosyl-9,10-dihydro-3,5,6,8-tetrahydroxy-1-methyl-9,10-dioxo-2-anthracenecarboxylic acid), to the chiral surfaces of alpha-quartz, three centuries before such interactions became the subject of active chemical investigations. In order to determine whether Boyle did indeed observe enantioselective adsorption--albeit unbeknownst to him--we attempted to dye quartz with carminic acid according to his recipe. Quartz adsorbs carminic acid only because on heating it develops a network of microfissures that adsorb dye. This process depends on capillarity, not on specific non-covalent interactions there is no evidence of enantioselectivity adsorption to heated crystals or enantioselective epitaxy to unheated crystals. These failures changed the focus of our inquiry: Why have almost all attempts to demonstrate the enantioselective adsorption of additives to quartz crystal surfaces been generally confounding and equivocal? In order to answer this question, we complement our experimental historical re-investigation with contemporary computational techniques for modeling crystal surface structure and the adsorption of additives. Minimizations of the energies associated with the adsorption of carminic acid to relaxed, hydrated d- and l-quartz {10(-)0} surfaces are analyzed in light of quartz's abysmal record as an enantioselective stationary phase.
Incorporation of Cyano Transition Metal Complexes in KCl Crystals—Experimental and Computational Studies
Publisher: CSIRO Publishing
Date: 2003
DOI: 10.1071/CH02260
Abstract: Experimental and computational studies of the incorporation of hexacyanoferrate(II), hexacyanocobaltate(III), and hexacyanoferrate(III) into potassium chloride crystals are described. The experimental results showed that the extent of incorporation follows the trend hexacyanoferrate(II) » hexacyanoferrate(III) hexacyanocobaltate(III). Computational modelling produced replacement energies that match the experimental trend. The calculated geometry of the incorporated complexes was also found to match well with previous experimental results.
Effects of temperature on the scaling of calcium sulphate in pipes
Publisher: Elsevier BV
Date: 10-2007
Resorcinol Crystallization from the Melt: A New Ambient Phase and New “Riddles”
Publisher: American Chemical Society (ACS)
Date: 05-04-2016
DOI: 10.1021/JACS.6B01120
Abstract: Structures of the α and β phases of resorcinol, a major commodity chemical in the pharmaceutical, agrichemical, and polymer industries, were the first polymorphic pair of molecular crystals solved by X-ray analysis. It was recently stated that "no additional phases can be found under atmospheric conditions" (Druzbicki, K. et al. J. Phys. Chem. B 2015, 119, 1681). Herein is described the growth and structure of a new ambient pressure phase, ε, through a combination of optical and X-ray crystallography and by computational crystal structure prediction algorithms. α-Resorcinol has long been a model for mechanistic crystal growth studies from both solution and vapor because prisms extended along the polar axis grow much faster in one direction than in the opposite direction. Research has focused on identifying the absolute sense of the fast direction-the so-called "resorcinol riddle"-with the aim of identifying how solvent controls crystal growth. Here, the growth velocity dissymmetry in the melt is analyzed for the β phase. The ε phase only grows from the melt, concomitant with the β phase, as polycrystalline, radially growing spherulites. If the radii are polar, then the sense of the polar axis is an essential feature of the form. Here, this determination is made for spherulites of β resorcinol (ε, point symmetry 222, does not have a polar axis) with additives that stereoselectively modify growth velocities. Both β and ε have the additional feature that in idual radial lamellae may adopt helicoidal morphologies. We correlate the appearance of twisting in β and ε with the symmetry of twist-inducing additives.
Can Point Defects in Surfaces in Solution be Atomically Resolved by Atomic Force Microscopy?
Publisher: American Physical Society (APS)
Date: 23-11-2016
Quantum mechanical vs. empirical potential modeling of uranium dioxide (UO2) surfaces: (111), (110), and (100)
Publisher: Mineralogical Society of America
Date: 11-2006
DOI: 10.2138/AM.2006.2180
Empirical molecular modelling of crystal growth modifiers
Publisher: Informa UK Limited
Date: 05-2005
Adsorption energetics of potassium sulfate dye inclusion crystals
Publisher: Elsevier BV
Date: 02-2003
Computational methodology for chirality determination in the Soai reaction by crystals: γ-glycine
Publisher: Springer Science and Business Media LLC
Date: 02-2012
Quasi-static deformation simulations of molecular crystals
Publisher: Royal Society of Chemistry (RSC)
Date: 2023
DOI: 10.1039/D2CE01426B
Abstract: This research employs two computational methods to simulate shear deformation of molecular crystals it calculates slip barriers, finds rotational twinning, and predicts polymorphic transitions.
A computational investigation of the structure of κ-alumina using interatomic potentials
Publisher: Royal Society of Chemistry (RSC)
Date: 26-10-2001
DOI: 10.1039/B105664F
Calculation of Attachment Energies and Relative Volume Growth Rates As an Aid to Polymorph Prediction
Publisher: American Chemical Society (ACS)
Date: 08-04-2005
DOI: 10.1021/CG049707D
Morphological control of Ca3Al2(OH)12
Publisher: Elsevier BV
Date: 2002
The effect of calcium ions on the precipitation of barium sulphate 1: Calcium ions in the absence of organic additives
Publisher: Elsevier BV
Date: 02-2004
An efficient technique for calculating solvation effects on surface structures and energetics
Publisher: Elsevier BV
Date: 08-2006
Determination of the structure ofγ
Publisher: American Physical Society (APS)
Date: 28-06-2005
Comment on “Examination of Spinel and Nonspinel Structural Models for γ-Al2O3 by DFT and Rietveld Refinement Simulations”
Publisher: American Chemical Society (ACS)
Date: 18-08-2006
DOI: 10.1021/JP061648M
Atomistic Simulation of Atomic Force Microscopy Imaging of Hydration Layers on Calcite, Dolomite, and Magnesite Surfaces
Publisher: American Chemical Society (ACS)
Date: 27-05-2019
Model of scanning force microscopy on ionic surfaces
Publisher: American Physical Society (APS)
Date: 15-10-1995
Implications of transmutation on the defect chemistry in crystalline waste forms
Publisher: Elsevier BV
Date: 10-2010
Theoretical study of nanoclusters at ionic surfaces: properties of (NaCl)n clusters (n = 1-48) at the (100) MgO surface
Publisher: American Vacuum Society
Date: 05-1995
DOI: 10.1116/1.588234
Abstract: We have studied (NaCl)n clusters (n=1–48) on the (100) MgO surface using the atomistic simulation technique. The geometry, binding energy, and interaction of these clusters with the surface are calculated and discussed. We address the questions at which cluster size do the adsorbed molecules lose their identity and how do strained clusters accommodate the strain. The relation between the structure of initial molecular fragments adsorbed at the surface and the structure of the corresponding thick film and some general features of the structure and properties of small molecular clusters at ionic surfaces with large geometric misfit are discussed. The results are compared with the calculated structures of the free clusters and the experimental data on the molecular beam epitaxy of alkali halides.
van der Waals Corrected Density Functional Calculations of the Adsorption of Benzene on the Cu (111) Surface
Publisher: Wiley
Date: 06-10-2014
DOI: 10.1002/JCC.23745
Structure, Energetics, and Dynamics of Screw Dislocations in Even n-Alkane Crystals
Publisher: American Chemical Society (ACS)
Date: 08-2016
DOI: 10.1021/ACS.JPCLETT.6B01459
Abstract: Spiral hillocks on n-alkane crystal surfaces were observed immediately after Frank recognized the importance of screw dislocations for crystal growth, yet their structures and energies in molecular crystals remain ill-defined. To illustrate the structural chemistry of screw dislocations that are responsible for plasticity in organic crystals and upon which the organic electronics and pharmaceutical industries depend, molecular dynamics was used to examine heterochiral dislocation pairs with Burgers vectors along [001] in n-hexane, n-octane, and n-decane crystals. The cores were anisotropic and elongated in the (110) slip plane, with significant local changes in molecular position, orientation, conformation, and energy. This detailed atomic level picture produced a distribution of strain consistent with linear elastic theory, giving confidence in the simulations. Dislocations with doubled Burgers vectors split into pairs with elementary displacements. These results suggest a pathway to understanding the mechanical properties and failure associated with elastic and plastic deformation in soft crystals.
Tip dependence of three-dimensional scanning force microscopy images of calcite–water interfaces investigated by simulation and experiments
Publisher: Royal Society of Chemistry (RSC)
Date: 2020
DOI: 10.1039/D0NR02043E
Abstract: In this study, we have investigated the influence of the tip on the three-dimensional scanning force microscopy (3D-SFM) images of calcite–water interfaces by experiments and simulations.
Atomistic theory of the interaction between AFM tips and ionic surfaces
Publisher: IOP Publishing
Date: 07-03-1994
Why Are Some Crystals Straight?
Publisher: American Chemical Society (ACS)
Date: 23-06-2020
Atomistic modeling of gibbsite: Cation incorporation
Publisher: American Chemical Society (ACS)
Date: 11-05-2001
DOI: 10.1021/JP003136S
The interaction of EDTA with barium sulfate
Publisher: Elsevier BV
Date: 12-2007
DOI: 10.1016/J.JCIS.2007.09.005
Abstract: Ethylenediaminetetraacetic acid (EDTA) is a known complexing agent that interacts with a host of cations. In this paper, various techniques are used to elucidate the mechanism of interaction between EDTA and barium sulfate surfaces. It is shown that complexation with metal ions is not sufficient to explain the inhibition of barite crystallization but that other processes such as chemisorption must also occur. EDTA is shown to always adsorb as the mono-protonated species - suggesting that the molecule is able to lose a proton when it adsorbs at lower pH. Molecular modelling shows that the interaction of the surface barium ions with the carboxylate group is an important one. Finally, in situ turbidity measurements provide information about the mechanism of nucleation/growth modification. It is found that the EDTA molecule inhibits barium sulfate nucleation and that this could be its primary means of inhibiting precipitation of barium sulfate.
Stabilization of Aragonite: Role of Mg2+ and Other Impurity Ions
Publisher: American Chemical Society (ACS)
Date: 12-05-2020
SIESTA input and output files for calculations on the S22 data set
Publisher: Nanochemistry Research Institute
Date: 2012
Chemical evolution via beta decay: a case study in strontium-90
Publisher: IOP Publishing
Date: 11-01-2013
DOI: 10.1088/0953-8984/25/6/065504
Abstract: Using (90)Sr as a representative isotope, we present a framework for understanding beta decay within the solid state. We quantify three key physical and chemical principles, namely momentum-induced recoil during the decay event, defect creation due to physical displacement, and chemical evolution over time. A fourth effect, that of electronic excitation, is also discussed, but this is difficult to quantify and is strongly material dependent. The analysis is presented for the specific cases of SrTiO(3) and SrH(2). By comparing the recoil energy with available threshold displacement data we show that in many beta-decay situations defects such as Frenkel pairs will not be created during decay as the energy transfer is too low. This observation leads to the concept of chemical evolution over time, which we quantify using density functional theory. Using a combination of Bader analysis, phonon calculations and cohesive energy calculations, we show that beta decay leads to counter-intuitive behavior that has implications for nuclear waste storage and novel materials design.
Atomistic modeling of imaging of ionic surfaces with a scanning force microscope
Publisher: American Vacuum Society
Date: 05-1995
DOI: 10.1116/1.588228
Abstract: We present a simple theoretical model of the scanning force microscopy experiment using an atomistic simulation technique. The scanning of the perfect (100) surfaces of NaCl and LiF, the Mg2+ impurity ion on the surface of LiF, and the monoatomic step edge on the surface of NaCl were modeled at different constant vertical forces exerted on the tip. The calculations were made using an atomistic treatment of the interaction between a crystalline s le and tip nanoasperity combined with a semiempirical treatment of the mesoscopic van der Waals attraction between tip and surface and the macroscopic parameter of cantilever deflection. Comparing these results with experimental data, we discuss the quality of our model and the different conditions of surface imaging with atomic resolution.
Stabilisation of Aragonite: The Role of Mg2+ and Other Impurity Ions
Publisher: American Chemical Society (ACS)
Date: 19-12-2019
DOI: 10.26434/CHEMRXIV.11364857
Abstract: Aragonite formation and stabilisation in seawater is still an area of active investigation since the thermodynamically stable product at room temperature is calcite. In this manuscript, purely inorganic systems that were found to stabilise aragonite were analysed by various techniques. Dynamic Light Scattering was used to characterise the nucleation behaviour of the system and it was found that the presence of magnesium ions during crystal formation inhibits nucleation overall, not just calcite nucleation. In addition, it was found that sulfate is not necessary to stabilise aragonite. Microanalysis by energy dispersive X-ray spectroscopy (EDS) and electron backscatter diffraction (EBSD) revealed that the aragonite that was formed had a disordered core with, sodium, magnesium and sulfate ions incorporated into the structure. To the best of the authors’ knowledge this is the first time an ACC core in aragonite has been visualised in a completely abiotic, synthetic system (in the absence of organic molecules). Inclusion of these impurities into the structure may explain the stability of aragonite in natural seawaters.
Ab initio molecular dynamics simulations of (101) surfaces of potassium dihydrogenphosphate
Publisher: American Chemical Society (ACS)
Date: 29-04-2011
DOI: 10.1021/CT100748Q
Abstract: We present an ab initio molecular dynamics study of bare and hydrated (101) surfaces of KDP. We examine the dynamical nature of the hydrogen bonding in the high and low temperature phases of bulk KDP and find evidence to support the theory that hydrogen atoms oscillate between two off-center positions in the high-temperature phase. We report the translational relaxation of the surface species on the (101) surface and find good agreement with experimental results, particularly with reference to the direction of the relaxation. We find a strongly hydrogen bound water layer close to the KDP surface, comparing closely to a highly ordered water layer observed experimentally. Overall, there is good agreement with the results of nanoscale experimental studies, demonstrating the effectiveness of ab initio molecular dynamics calculations at simulating bulk and surface properties.
The role of phosphonate speciation on the inhibition of barium sulfate precipitation
Publisher: Elsevier BV
Date: 03-2003
Prevalence and stability of antibodies to the BK and JC polyomaviruses: a long-term longitudinal study of Australians
Publisher: Microbiology Society
Date: 10-03-2010
Abstract: Serology has been used to indicate past infection by the human polyomaviruses BK virus (BKV) and JC virus (JCV), because the site of primary infection is not established fully. Little is known about BKV and JCV antibody stability over time. We investigated BKV and JCV seroprevalence and antibody stability over time in an Australian population-based study. Serum was collected from 458 adults participating in a longitudinal skin cancer study in Queensland in 1992, 1993 and 1996, and 117 people had a fourth s le collected in 2003. Serum s les were analysed for BKV and JCV VP1 antibodies by multiplex detection using the Luminex platform. The seroprevalence for BKV and JCV over 4.5 years was 97 and 63 %, respectively. The BKV seroprevalence was 99 % in 25-60-year-olds, and 94 % in people older than 60 years. JCV seroprevalence was around 60 % in people younger than 50 years, 68 % in people 50-70 years of age and 64 % in people older than 70 years. BKV seroprevalence was very stable over 11 years, with 96 % of people staying seropositive and 2 % remaining seronegative. JCV antibody status over time was less stable 57 % of participants remained seropositive and 31 % seronegative. The same proportion of people (4 % each) seroconverted, seroreverted or had fluctuating JCV antibody levels. These results confirm the previously believed stability of polyomavirus antibodies, with BKV antibodies being highly stable and JCV antibodies moderately so. Thus, a single measure can be used as a reasonable indicator of long-term antibody status in epidemiological studies aiming to understand associations between polyomaviruses and disease.
Boehmite Derived γ-Alumina System. 1. Structural Evolution with Temperature, with the Identification and Structural Determination of a New Transition Phase, γ‘-Alumina
Publisher: American Chemical Society (ACS)
Date: 30-12-2003
DOI: 10.1021/CM034917J
Calculated bulk and surface properties of sulfates
Publisher: Royal Society of Chemistry (RSC)
Date: 1993
DOI: 10.1039/FD9939500273
Noncovalent interactions in SIESTA using the vdW-DF functional: S22 benchmark and macrocyclic structures
Publisher: American Chemical Society (ACS)
Date: 06-12-2012
DOI: 10.1021/CT200679B
Abstract: We investigate the performance of the vdW-DF functional of Dion et al. implemented in the SIESTA code. In particular, the S22 data set and several calixarene-based host-guest structures are examined to assess the performance of the functional. The binding energy error statistics for the S22 data set reveal that the vdW-DF functional performs very well when compared to a range of other methods of treating dispersion in density functional theory, and to vdW-DF implementations in other codes. For the calixarene host-guest structures, the structural properties and binding energies are compared to previous experimental and computational studies, and in most cases we find that vdW-DF provides superior results to other computational studies.
Incorporation of impurity anions into DSP: insights into structure and stability from computer modelling
Publisher: Informa UK Limited
Date: 2006
Effect of Lanthanum on the Crystal Growth of Barium Sulfate
Publisher: American Chemical Society (ACS)
Date: 18-03-2014
DOI: 10.1021/CG401776E
Ab Initio Simulations of the (101) Surfaces of Potassium Dihydrogenphosphate (KDP)
Publisher: American Chemical Society (ACS)
Date: 06-04-2006
DOI: 10.1021/CT060012W
Abstract: We have used density functional calculations to examine the (101) surfaces of KDP, under vacuum, nitrogen, and aqueous conditions, and these simulations are found to agree well with nanoscale experimental studies demonstrating that the density functional calculations are providing a good description of the surfaces of this complex inorganic salt.
An efficient technique for the prediction of solvent-dependent morphology: the COSMIC method
Publisher: Informa UK Limited
Date: 12-2007
A self-supervised learning based approach to analyze Martian water–ice cloud properties for planetary atmospheric applications
Publisher: Elsevier BV
Date: 04-2021
Investigation into the effect of phosphonate inhibitors on barium sulfate precipitation
Publisher: Elsevier BV
Date: 04-2002
Calculated structures and energies of molecular crystals using dispersion corrected density functionals
Publisher: Curtin University
Date: 2014
A study of the high-pressure polymorphs of L-serine using ab initio structures and PIXEL calculations
Publisher: Royal Society of Chemistry (RSC)
Date: 2008
DOI: 10.1039/B801571F
Electronic structure of phosphorus and arsenicδ
Publisher: American Physical Society (APS)
Date: 06-09-2013
Hirshfeld Surfaces Identify Inadequacies in Computations of Intermolecular Interactions in Crystals: Pentamorphic 1,8-Dihydroxyanthraquinone
Publisher: American Chemical Society (ACS)
Date: 14-11-2008
DOI: 10.1021/CG8005212
Twisted Aspirin Crystals
Publisher: American Chemical Society (ACS)
Date: 25-02-2013
DOI: 10.1021/JA400833R
Abstract: Banded spherulites of aspirin have been crystallized from the melt in the presence of salicylic acid either generated from aspirin decomposition or added deliberately (2.6-35.9 mol %). Scanning electron microscopy, X-ray diffraction analysis, and optical polarimetry show that the spherulites are composed of helicoidal crystallites twisted along the growth directions. Mueller matrix imaging reveals radial oscillations in not only linear birefringence, but also circular birefringence, whose origin is explained through slight (∼1.3°) but systematic splaying of in idual lamellae in the film. Strain associated with the replacement of aspirin molecules by salicylic acid molecules in the crystal structure is computed to be large enough to work as the driving force for the twisting of crystallites.
Understanding 2D atomic resolution imaging of the calcite surface in water by frequency modulation atomic force microscopy
Publisher: IOP Publishing
Date: 09-09-2016
DOI: 10.1088/0957-4484/27/41/415709
Abstract: Frequency modulation atomic force microscopy (FM-AFM) experiments were performed on the calcite (10[Formula: see text]4) surface in pure water, and a detailed analysis was made of the 2D images at a variety of frequency setpoints. We observed eight different contrast patterns that reproducibly appeared in different experiments and with different measurement parameters. We then performed systematic free energy calculations of the same system using atomistic molecular dynamics to obtain an effective force field for the tip-surface interaction. By using this force field in a virtual AFM simulation we found that each experimental contrast could be reproduced in our simulations by changing the setpoint, regardless of the experimental parameters. This approach offers a generic method for understanding the wide variety of contrast patterns seen on the calcite surface in water, and is generally applicable to AFM imaging in liquids.
Effects of Process Parameters on Gypsum Scale Formation in Pipes
Publisher: Wiley
Date: 26-04-2011
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