ORCID Profile
0000-0003-4572-4072
Current Organisation
Western Sydney 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)
Powder and Particle Technology | Composite Materials | Civil Engineering | Mineral Processing/Beneficiation | Materials Engineering | Nanotechnology | Civil Geotechnical Engineering | Resources Engineering Not Elsewhere Classified | Structural Engineering | Process Control and Simulation | Chemical Engineering | Pyrometallurgy | Mineral processing/beneficiation | Chemical engineering | Resources Engineering and Extractive Metallurgy | Pyrometallurgy | Fluidisation and Fluid Mechanics | Numerical Modelling and Mechanical Characterisation | Powder and particle technology
ANZSRC Socio-Economic Objective (SEO)
Expanding Knowledge in Engineering | Expanding Knowledge in the Physical Sciences | Plastic products (incl. Construction materials) | Coal—other purposes | Civil Construction Design | Environmentally Sustainable Construction not elsewhere classified | Materials performance and processes | Inorganic Industrial Chemicals | Polymeric materials (e.g. paints) | Basic Iron and Steel Products | Expanding Knowledge in the Chemical Sciences | Mining and Extraction of Iron Ores | Beneficiation or Dressing of Iron Ores | Beneficiation or Dressing of Non-Metallic Minerals (incl. Diamonds) |
Related Links
Publications
Leaching behaviors of iron and aluminum elements of ion-absorbed-rare-earth ore with a new impurity depressant
Publisher: Elsevier BV
Date: 09-2014
Molecular Dynamics Simulation of Organic−Inorganic Nanocomposites: Layering Behavior and Interlayer Structure of Organoclays
Publisher: American Chemical Society (ACS)
Date: 14-11-2003
DOI: 10.1021/CM0342952
One approximate generic equation for calculating inter-nanoparticle forces
Publisher: Elsevier BV
Date: 06-2017
Effect of Continuous Annealing Temperature on Microstructure and Properties of Ultra-Purified Ferritic Stainless Steel
Publisher: Wiley
Date: 16-11-2017
Experimental and numerical study of cetyltrimethylammonium bromide (CTAB)-directed synthesis of goethite nanorods
Publisher: Elsevier BV
Date: 07-2010
Growth mechanisms of silver nanoparticles: a molecular dynamics study
Publisher: IOP Publishing
Date: 03-01-2007
DOI: 10.1088/0957-4484/18/3/035708
Abstract: The shape control of metal nanoparticles allows one to finely tune their properties with great versatility. A self-seeding coreduction method has recently been developed for the synthesis of silver nanodiscs, triangular nanoplates and nanospheres. The addition of surfactants was found to be one of the most important factors in determining the final particle shape. In this paper, molecular dynamics simulations are performed to understand the growth mechanisms of silver nanoparticles for different surfactants (i.e. bis(2-ethylhexyl) sulfosuccinate, 1-dodecanethiol and cetyltrimethyl ammonium). The interaction energies between the surfactants and the silver crystal plane (i.e. (100), (110), (111)) are calculated. The molecular structural property of surfactants at the silver surface is also examined. It is demonstrated that the calculated interaction energies explain well the growth behaviour observed in the silver nanoparticle systems. Molecular dynamics simulation could provide a theoretical guideline for the choice of surfactants and hence the synthesis of various metal nanoparticles with controlled shape.
Effect of nanofillers on phase separation behavior of diblock copolymer: A molecular dynamic study
Publisher: Trans Tech Publications Ltd.
Date: 15-03-2007
Synthesis of polymer montmorillonite nanocomposites byin situintercalative polymerization
Publisher: IOP Publishing
Date: 19-08-2002
Determination of Interphase Thickness and Mechanical Properties of Effective Nanofillers in Polymer Nanocomposites by Molecular Dynamic Simulation
Publisher: Trans Tech Publications, Ltd.
Date: 06-2010
DOI: 10.4028/WWW.SCIENTIFIC.NET/MSF.654-656.1654
Abstract: The properties of interphase in polymer composites are often different from those of bulk polymer matrix, which may include chemical, physical, microstructural, and mechanical properties. The nature of interphase is critical to the overall properties and performance of polymer materials, in particular in nanofiller reinforced composites. Experimental efforts have been made to determine the effective interphase thickness and its properties, for ex le, by nanoindentation and nanoscratch techniques. Yet, it is very difficult to quantify the interphase and its properties because of its nanoscale nature and the unclear boundary. In this regard, computer simulation, e.g., molecular dynamics, provides an effective tool to characterize such interphase and the properties. In this work, molecular dynamics simulations are applied to quantify the interphase thickness in clay-based polymer nanocomposites. Then, the mechanical properties of the so-called effective nanofiller (i.e., the physical size of nanofiller plus the thickness of interphase) will be determined by a series of simulations.
A New Interaction Force Model of Gold Nanorods Derived by Molecular Dynamics Simulation
Publisher: MDPI AG
Date: 07-2020
DOI: 10.3390/NANO10071293
Abstract: Interactions between nanoparticles is one of the key factors governing their assembly for ordered structures. Understanding such interactions between non-spherical nanoparticles and developing a quantitative force model are critical to achieving the ordered structures for various applications. In the present study, the non-contact interactions of two identical gold nanorods (AuNRs) with different aspect ratios have been studied by molecular dynamics simulation. A new interaction potential and force model for two nanorods approaching side-by-side has been proposed as a function of particle surface separation and their relative orientation. In addition, the interaction potentials of two nanorods approaching in other typical orientation configurations (i.e., crossed, head-to-head and head-to-side) have also been investigated.
Self-assembly of granular spheres under one-dimensional vibration
Publisher: Royal Society of Chemistry (RSC)
Date: 2018
DOI: 10.1039/C8SM01763H
Abstract: The self-assembly of granular spheres under simple 1D sinusoidal vibration is studied and the corresponding A – f phase diagram is established.
First-principles calculations of electronic structure of rhodochrosite with impurity
Publisher: Faculty of Geoengineering, Mining and Geology, Wrocław University of Technology, Wrocław
Date: 2019
DOI: 10.5277/PPMP19097
A self-seeding coreduction method for shape control of silver nanoplates
Publisher: IOP Publishing
Date: 11-09-2006
Electronic Structure of Metal (M = Au, Pt, Pd, or Ru) Bilayer Modified alpha-Fe2O3(0001) Surfaces
Publisher: American Chemical Society (ACS)
Date: 28-02-2011
DOI: 10.1021/JP1108043
Quantification of the Interface Interactions in Polymer Nanocomposites
Publisher: Trans Tech Publications, Ltd.
Date: 06-2010
DOI: 10.4028/WWW.SCIENTIFIC.NET/MSF.654-656.2608
Abstract: Interfaces are important for many properties and applications of multiphase materials. This is particular true for particle-reinforced polymer composites, where the interfacial characteristics between particle and polymer play a crucial role in load transfer and mechanical properties. In polymer nanocomposites, the adhesion strength between particle and polymer matrix is a major factor in determining their mechanical properties. In this work, we present our recent study towards the quantification of the interaction strength at the interface of clay-based polymer nanocomposites by molecular dynamics simulation.
Flame‐Synthesized Ceria‐Supported Copper Dimers for Preferential Oxidation of CO
Publisher: Wiley
Date: 02-02-2009
Calculation of Normal Contact Forces between Silica Nanospheres
Publisher: American Chemical Society (ACS)
Date: 03-06-2013
DOI: 10.1021/LA401087J
Abstract: In this work, interaction forces between two silica nanospheres after contact, including the van der Waals (vdW) attraction, Born repulsion, and mechanical contact forces are studied by molecular dynamics (MD) simulations. The effects of interaction path (approach or departure), initial relative velocity, and relative orientations of two nanospheres are first examined. The results show that the interparticle forces are, to a large degree, independent of these variables. Then, emphasis is given to other important variables. At a small contact deformation, the size dependence of the vdW attraction and Born repulsion qualitatively agrees with the prediction based on the conventional theories, but this becomes vague upon further deformation due to the gradually flattened shape of deformed particles. An alternative approach is provided to calculate the interparticle vdW attraction and Born repulsion forces. Moreover, the MD simulations show that the Hertz model still holds to describe the mechanical contact force at low compression, which is obtained by subtracting the vdW attraction and Born repulsion forces from the total normal force. Comparisons with the Johnson-Kendall-Roberts (JKR) and Derjaguin-Muller-Toporov (DMT) models, in terms of force-displacement relationships and contact radius, show that the two models can be used to provide the first approximation, but there is some deviation from the MD simulated results. The origins of the quantitative difference are analyzed. New equations are formulated to estimate the interaction forces between silica nanospheres, which should be useful in the dynamic simulation of silica nanoparticle systems.
The swelling behavior of organoclays
Publisher: Trans Tech Publications Ltd.
Date: 10-09-2007
Prediction of the overall Young's moduli of clay-based polymer nanocomposites
Publisher: SAGE Publications
Date: 06-01-2015
Abstract: In our previous work, molecular dynamics simulation was used to calculate Young’s modulus of both fully and partially exfoliated effective clay (montmorillonite, MMT) clusters. In this work, we expand that work to predict the overall Young’s moduli of nylon 6/MMT nanocomposites. First, a micromechanics method (i.e. the rule-of-mixtures) is shown to be effective in calculating the overall Young’s moduli of clay-based polymer nanocomposites. Then, the overall Young’s moduli of clay-based polymer nanocomposites with either well-aligned or randomly dispersed effective clay clusters of various clay volume fractions are calculated based on the in idual Young’s moduli of effective clay clusters and polymer matrix by the rule-of-mixtures method. By comparing the simulated results with measured data in the literature, it is shown that the present approach provides an effective way to predict the overall Young’s moduli of nylon 6/MMT nanocomposites.
Molecular Dynamics Simulation of Au-TiO2 Catalysts: Deposition of Gold Nanoclusters on Rutile (110) Surface
Publisher: Trans Tech Publications, Ltd.
Date: 12-2012
DOI: 10.4028/WWW.SCIENTIFIC.NET/AMR.418-420.870
Abstract: In this work, molecular dynamics simulation was used to investigate the deposition process of a gold nanocluster on rutile TiO 2 (110) surface. The effects of surface defects (i.e., point, step, and groove) were examined in terms of interaction energy, morphology and structure. It was found that the gold nanocluster can be strongly attracted to rutile TiO 2 (110) surface. Moreover, a higher degree of defect results in a stronger attractive interaction between gold nanocluster and TiO 2 (110) surface. The simulated results also indicated that the stability of gold nanoclusters can be effectively controlled by adding citrate ions, which could lead to a high catalytic activity of gold/metal oxide catalysts.
Molecular dynamics simulation of the structural and dynamic properties of dioctadecyldimethyl ammoniums in organoclays
Publisher: American Chemical Society (ACS)
Date: 15-06-2004
DOI: 10.1021/JP037245T
Interaction forces between carbon nanospheres: A molecular dynamics simulation study
Publisher: Elsevier BV
Date: 2015
Clay-Based Polymer Nanocomposites: Research and Commercial Development
Publisher: American Scientific Publishers
Date: 10-2005
DOI: 10.1166/JNN.2005.411
Abstract: This paper reviews the recent research and development of clay-based polymer nanocomposites. Clay minerals, due to their unique layered structure, rich intercalation chemistry and availability at low cost, are promising nanoparticle reinforcements for polymers to manufacture low-cost, lightweight and high performance nanocomposites. We introduce briefly the structure, properties and surface modification of clay minerals, followed by the processing and characterization techniques of polymer nanocomposites. The enhanced and novel properties of such nanocomposites are then discussed, including mechanical, thermal, barrier, electrical conductivity, biodegradability among others. In addition, their available commercial and potential applications in automotive, packaging, coating and pigment, electrical materials, and in particular biomedical fields are highlighted. Finally, the challenges for the future are discussed in terms of processing, characterization and the mechanisms governing the behaviour of these advanced materials.
Preparation of flexible polyhedral particles via concentrated emulsion templating polymerization
Publisher: Wiley
Date: 31-05-2005
DOI: 10.1002/PI.1852
Interfacial interactions and structure of polyurethane intercalated nanocomposite
Publisher: IOP Publishing
Date: 11-10-2005
Mixing of Particles in a Rotating Drum with Inclined Axis of Rotation
Publisher: MDPI AG
Date: 21-12-2020
DOI: 10.3390/PR8121688
Abstract: Various experimental and numerical studies have been carried out to study the mixing processes inside rotating drums with a horizontal axis of rotation in the past, but little effort has been made to investigate the rotating drums with an inclined axis of rotation, though such inclined drums exist in industrial waste management, food processing, power and pharmaceutical industries. To fill this gap, in this work, the discrete element method was used to study the mixing phenomena of a rotating drum for different angles of inclination from 0° to 15°. It was found that for inclined rotating drums, the whole bed Lacey mixing index is higher than that for the horizontal drum by 7.2% when the angle of inclination is 10°. The mixing index is related to the area ratio of the active region to the whole bed and volumetric fill. Increase in volumetric fill would lead to the decrease of the mixing index. The mixing index and area ratio exhibit similar patterns along the length of the drum for different angles of inclination.
Leaching kinetics of ionic rare-earth in ammonia-nitrogen wastewater system added with impurity inhibitors
Publisher: Elsevier BV
Date: 12-2014
Computational studies on interparticle forces between nanoellipsoids
Publisher: Royal Society of Chemistry (RSC)
Date: 13-08-2014
DOI: 10.1039/C4RA06809B
Evaluation of Interaction Forces between Nanoparticles by Molecular Dynamics Simulation
Publisher: American Chemical Society (ACS)
Date: 10-11-2010
DOI: 10.1021/IE101751V
Self-assembly of particles: some thoughts and comments
Publisher: Royal Society of Chemistry (RSC)
Date: 2011
DOI: 10.1039/C1JM12213D
Bimodal self-assembly of granular spheres under vertical vibration
Publisher: Royal Society of Chemistry (RSC)
Date: 2019
DOI: 10.1039/C9SM00657E
Abstract: As granular particles in a packing are athermal, their self-assembly has to be realized with the input of energy via walls. But different manners of energy input, e.g. , through tapping or shearing walls, have not been discriminated previously.
Promoting the removal of fine particles by surfactants in a novel cyclone with heterogeneous-condensation agglomeration: A combined experimental and molecular dynamics study
Publisher: Elsevier BV
Date: 11-2022
Interfacial synergistic effect of the Cu monomer or CuO dimer modified CeO2(111) catalyst for CO oxidation
Publisher: Elsevier BV
Date: 10-2011
Molecular dynamics simulations of organoclays and polymer nanocomposites
Publisher: Inderscience Publishers
Date: 2008
“Molecular Dynamics Simulation of the Structural and Dynamic Properties of Dioctadecyldimethyl Ammoniums in Organoclays”
Publisher: American Chemical Society (ACS)
Date: 19-01-2005
DOI: 10.1021/JP051001M
Thiol-frozen shape evolution of triangular silver nanoplates
Publisher: American Chemical Society (ACS)
Date: 06-01-2007
DOI: 10.1021/LA062797Z
Abstract: The structural and optical stability of nanoparticles directly influences their applications. The shape evolution of silver nanoplates synthesized in the presence of bis(2-ethylhexyl) sulfosuccinate (AOT) could be effectively frozen using thiols in aqueous solution. These thiols (e.g., 1-hexanethiol, 1-octanethiol, 1-dodecanethiol, and 1-hexadecanethiol) exhibit stronger surface affinity on the silver crystalline surfaces. This is evidenced from both the unchanged shape/size of nanoplates and their unshifted plasmon resonances in optical absorption. To quantitatively explain the thiol-frozen shape evolution mechanism of silver nanoplates at molecular scale, molecular dynamics simulation was performed. The results show that these thiols exhibit larger interaction energies than AOT molecules on the silver atomic surfaces and hence freeze the shape evolution of silver nanoparticles. This thiol-frozen strategy would not only be useful for stabilizing nanoparticles but would also allow the introduction of a wide range of surface chemical functionalities to the nanoparticles for potential applications in nanosensors.
The interlayer swelling and molecular packing in organoclays
Publisher: Elsevier BV
Date: 12-2005
DOI: 10.1016/J.JCIS.2005.06.024
Abstract: Understanding the interlayer swelling and molecular packing in organoclays is important to the formation and design of polymer nanocomposites. This paper presents recent experimental and molecular simulation studies on a variety of organoclays that show a linear relationship between the increase of d-spacing and the mass ratio between organic and clay. A denser molecular packing is observed in organoclays containing surfactants with hydroxyl-ethyl units. Moreover, our simulation results show that the head (nitrogen) groups are essentially tethered to the clay surface while the long hydrocarbon chains tend to adopt a layering structure with disordered conformation, which contrasts with the previous assumptions of either the chains lying parallel to the clay surface or being tilted at rather precise angles.
A quick method for developing interparticle force models of spherical gold nanoparticles from molecular dynamics simulation
Publisher: Elsevier BV
Date: 02-2020
Prediction of the Mechanical Properties of Nanocomposites
Publisher: Wiley
Date: 13-01-2010
Effect of vibration mode on self-assembly of granular spheres under three-dimensional vibration
Publisher: Elsevier BV
Date: 03-2021
Interfacial interactions in clay-based nylon 6 nanocomposites: A density functional theory study
Publisher: Elsevier BV
Date: 10-2009
Atomic and Electronic Structures of M (=Ni, Fe, NiFe, or FeNi) Adlayer-Modified alpha-Al2O3(0001) Catalyst Interface
Publisher: American Chemical Society (ACS)
Date: 22-06-2011
DOI: 10.1021/JP203208A
Mechanical properties of kirigami phosphorene via molecular dynamics simulation
Publisher: Elsevier BV
Date: 10-2020
Interfacial interactions in clay-based polymer nanocomposites: Effect of surfactant
Publisher: Trans Tech Publications, Ltd.
Date: 08-2010
DOI: 10.4028/WWW.SCIENTIFIC.NET/AMR.129-131.607
Abstract: The nature of interface plays a very important role in the properties of nanoparticle-reinforced polymer nanocomposites. Understanding the interfacial interactions is crucial in further development of such nanocomposites. In this work, density functional theory is used to examine the interfacial interactions in the clay-nylon 6 nanocomposites. In particular, comparison has been made the systems in the absence of surfactant and in the presence of surfactant. It is found that surfactant can enhance the interfacial interactions through the formation of hydrogen bonds with clay surface and nylon 6. The interaction energies among the different components are calculated for the systems with clay of different atomic substitution.
Multiscale modeling and simulation of polymer nanocomposites
Publisher: Elsevier BV
Date: 02-2008
Young's modulus of effective clay clusters in polymer nanocomposites
Publisher: Elsevier BV
Date: 08-2012
Electronic Structure of Bilayer (Fe, Ni) Metallic alpha-Al2O3(0001) Catalysts Towards CH4 Adsorption and Dissociation
Publisher: Trans Tech Publications, Ltd.
Date: 06-2010
DOI: 10.4028/WWW.SCIENTIFIC.NET/MSF.654-656.2747
Abstract: Density functional theory calculations are performed on the monometallic (Fe or Ni) bilayer modified α-Al2O3(0001) surface. Comparison has been made to their structural and electronic behaviors upon CH4 adsorption and dissociation. Local density of states and frontier orbital analysis show that C-H activation proceeds through weak chemical interactions with the metallic 3d electrons. It was found that electron transport within the sp and 3d type orbitals of the catalyst is important for the equilibration of the system. Such electron transport also promotes electron donation to the σ*(C-H) antibonding orbital for C-H bond activation. The calculated adsorption energies showed that the CH+H intermediate is most stable on the Fe/α-Al2O3 catalyst and is suspect to deactivation via carburization. Furthermore, C-H bond activation is most pronounced in cases where the CH4 molecule has one or two H atoms directed towards the catalyst surface.
Structure-property interface correlation of fly ash-isotactic polypropylene composites
Publisher: Springer Science and Business Media LLC
Date: 11-2009
Calculation of Noncontact Forces between Silica Nanospheres
Publisher: American Chemical Society (ACS)
Date: 05-02-2013
DOI: 10.1021/LA305156S
Abstract: Quantification of the interactions between nanoparticles is important in understanding their dynamic behaviors and many related phenomena. In this study, molecular dynamics simulation is used to calculate the interaction potentials (i.e., van der Waals attraction, Born repulsion, and electrostatic interaction) between two silica nanospheres of equal radius in the range of 0.975 to 5.137 nm. The results are compared with those obtained from the conventional Hamaker approach, leading to the development of modified formulas to calculate the van der Waals attraction and Born repulsion between nanospheres, respectively. Moreover, Coulomb's law is found to be valid for calculating the electrostatic potential between nanospheres. The developed formulas should be useful in the study of the dynamic behaviors of nanoparticle systems under different conditions.
Morphological and mechanical properties of graphene-reinforced PMMA nanocomposites using a multiscale analysis
Publisher: Elsevier BV
Date: 07-2018
Inorganic nanoparticles as carriers for efficient cellular delivery
Publisher: Elsevier BV
Date: 02-2006
Cassiterite flotation with sulphosuccinamate collector
Publisher: Informa UK Limited
Date: 05-1998
Explicit contact force model for superellipses by Fourier transform and application to superellipse packing
Publisher: Elsevier BV
Date: 02-2020
Effect of cation intercalation on the growth of hexagonal WO 3 nanorods
Publisher: American Chemical Society (ACS)
Date: 17-05-2012
DOI: 10.1021/JP301210Q
Gold catalysts: A new insight into the molecular adsorption and CO oxidation
Publisher: Elsevier BV
Date: 12-2009
Molecular understanding of the deposition of gold nanoclusters on TiO2(110)
Publisher: AIP Publishing
Date: 10-03-2008
DOI: 10.1063/1.2896610
Abstract: The deposition of gold nanoclusters on rutile TiO2(110) surface is investigated by molecular dynamics simulation, with special reference to the effects of surface defect types (i.e., point, step, and groove) and deposition temperature. The results show that gold nanoclusters can be strongly attracted to the surface and a higher degree of defect results in a stronger attractive interaction. In addition, the aggregation behavior of gold nanoclusters is studied by simulation and experiment. The results indicate that the aggregation can be effectively controlled by introducing suitable surface defects or adding citrate ions into the solution. The findings are useful to the design and fabrication of supported Au–TiO2 catalysts with high catalytic activity.
Molecular dynamics simulation of aluminum inhibited leaching during ion-adsorbed type rare earth ore leaching process
Publisher: Elsevier BV
Date: 12-2019
Influence of Metal Cations on Cassiterite Flotation
Publisher: Informa UK Limited
Date: 05-1998
Theory and Simulation in Nanocomposites
Publisher: Wiley
Date: 10-06-2013
Guest Editorial
Publisher: Informa UK Limited
Date: 29-06-2007
Advanced utilization of as received and near whitened fly ash in polypropylene polymer to improve mechanical, notched impact and whiteness colour properties
Publisher: Springer Science and Business Media LLC
Date: 30-09-2010
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