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            • Materials Modelling and Simulation
              • Key Research Projects
            • Medical Physics, Radiation Physics and Ion Beam Physics
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Materials Modelling and Simulation

Left to right (top): Dr Andrew Hung, Mr Michael Breedon, Mr Michael Plazzer, Dr David Henry, Dr Nevena Todorova, Mr Lachlan Shaw, Prof. Irene Yarovsky, Dr Michelle Spencer, Mr Kester Wong, Dr Piotr Kowalzcyk. Left to right (bottom): Dr George Yiapanis, Mr Adrian Varano.

Materials modelling and simulation aims to develop fundamental relationships between the atomic structure and properties of molecules and bulk materials as well as their surfaces and interfaces, so that advanced materials with enhanced and new properties can be designed. Current applications include projects in both life and material sciences. Our projects involve simulations of industrial materials, such as metals, minerals, organic coatings, carbonaceous and nanomaterials, as well as biological materials, such as peptides, proteins and biological membranes. We are also interested in modelling interactions of engineered nanoparticles with biological environment which is relevant to new technologies for drug delivery, tissue engineering, biosensors as well as nanosafety and nanotoxicology.

Electronic structure calculations, classical molecular mechanics and dynamics, Monte Carlo and other methods are being used in the group.

Our research is supported by the Australian Research Council and industry, including BHP Billiton, BlueScope Steel and Cytopia. We work with RMIT’s Health Innovations Research Institute and Platform Technologies Research Institute.

For further information, please contact Professor Irene Yarovsky.

People

• Professor Irene Yarovsky (group leader)
• Dr Andrew Hung (research fellow)
• Dr Nevena Todorova (research fellow)
• Mr George Yiapanis (research fellow)
• Mr Adrian Varano (PhD student)
• Mr Kester Wong (PhD student)
• Mr Michael Plazzer (PhD student)
• Mr Lachlan Shaw (PhD student)
• Mr Levi Yeung (Masters student)
• Mr Adam Makarucha (PhD student)

Projects

Life Sciences

• Ordering Surfaces on the Nanoscale: Implications for Protein Adsorption (Collaborative project with Prof. Molly Stevens, Imperial College, London)
• TAT Peptide Modified Nanoparticles as Potential Nanocarriers (Collaborative project with Prof. Molly Stevens, Imperial College, London)
• Protein Self-assembly on Surfaces, Interfaces and Nanoparticles (ARC Discovery project, collaboration with A/Prof. Geoff Howlett, Bio21 Institute, The University of Melbourne)
• Theoretical Studies of Molecular Mechanisms of Abnormal Protein Aggregation (ARC Linkage project, collaboration with Dr. Herbert Treutlein, Cytopia Pty. Ltd.)
• Response of Proteins to External Non-Ionising Radiation: an experimental and computer modelling investigation (ARC Linkage project, collaboration with Prof. David McKenzie, the University of Sydney, Prof. John Carver, University of Wollongong, and Dr. Herbert Treutlein, Cytopia Pty. Ltd.)

Materials

• Now hiring: Theoretical Modelling Study of Thin Film Permeability (ARC Discovery project)
• Environmentally Responsive Coatings (ARC Linkage project, collaboration with BlueScope Steel)
• Biopolymer Interactions with Mineral Surfaces (collaboration with BHP Billiton)
• Design and Synthesis of Transparent Conducting Metal Oxides (ARC Discovery project, collaboration with Prof. Marcela Bilek, Sydney University)
• Environmentally Stable Evaporation Suppressants for Water Conservation (collaboration with Prof. David Solomon, Melbourne University)
• New Materials for Hydrogen Storage (ARC Discovery project, collaboration with Prof. Akitomo Tachibana, Kyoto University, Japan)
• Nano-scale Modification of Paint Surfaces for Contamination Resistance (ARC Linkage project, collaboration with Prof. Hugh Brown, the University of Wollongong and BHP Steel)
• Organic/Inorganic polymer hybrid materials for coating applications (collaboration with BHP Steel)
• Theoretical Investigation of Adhesion of Iron Surfaces (collaboration with BHP Billiton)
• Experimental and Computer Simulation Study of Microstructure of Disordered Carbonaceous Materials (collaboration with BHP Steel)

Former students and researchers

Researchers

• Dr. Michelle Spencer (research fellow, 2000-2010)
• Dr Piotr Kowalczyk (research fellow, 2008-2010)
• Dr. David Henry (research fellow, 2004-2010)
• Dr. Akin Budi (postdoctoral fellow, 2006-2009)
• Dr. Sue Legge (research fellow, 2002-2008)

Postgraduate students

• George Yiapanis (PhD, 2010)
• Michael Breedon (PhD, 2010)
• Nevena Todorova (PhD, 2009)
• Tobias Colson (PhD, 2007)
• Akin Budi (PhD, 2006)
• Nicole Benedek (PhD, 2006)
• Tim Petersen (PhD, 2004)
• Han Chun Lay (Masters, 2003)
• Andrew Hung (PhD, 2003)
• Greg Grochola (PhD, 2002)

Honours students

• Chze Yeng Toh (2009)
• Kester Wong (2008)
• Emma Goethals (2007)
• Adrian Varano (2006)
• Nevena Todorova (2005)
• George Yiapanis (2005)
• Peter Pilitowski (2004)
• Nicole Benedek (2002)
• Shane Nelson (2002)
• Tobias Colson (2001)

Visiting fellows

• Prof. Molly Stevens, Imperial College London, UK (August 2011)
• Dr. Svetlana Baoukina, University of Calgary, Canada (Jan 2011)
• Dr. Arash Mostofi, Imperial College, London (Nov 2010)
• Prof. Alan Mark, University of Queensland, (Dec 2008)
• Prof. Mike Finnis, Imperial College, London (Dec 2007, Jan 2010)
• Dr Bernard Delley, Condensed Matter Theory, Paul Scherrer Institute, Switzerland (Dec 2007)
• Prof. Akitomo Tachibana, Kyoto University, Japan, (Dec 2006)
• Dr. Alexander Goldberg, Accelrys, USA (Dec 2006)
• Prof. Keiji Morokuma, Cherry L. Emerson Center for Scientific Computation and Dept. of Chemistry, Emory University, Atlanta, Georgia (Mar 2005)