Materials Modelling and Simulation
Left to right (top): Mr Patrick Charchar, Mr Kester Wong, Mr Kamron Ley, Mr Adam Makarucha, Mr Lachlan Shaw, Prof. Irene Yarovsky, Dr Andrew Christofferson, Dr Nevena Todorova. Left to right (bottom): Dr George Yiapanis, Mr Michael Plazzer.
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)
- Dr George Yiapanis (research fellow)
- Dr Andrew Christofferson (research fellow)
- Dr Everson Kandare (research fellow)
- Mr Kester Wong (PhD student)
- Mr Michael Plazzer (PhD student)
- Mr Lachlan Shaw (PhD student)
- Mr Adam Makarucha (PhD student)
- Mr Kamron Ley (PhD student)
- Patrick Charchar (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
- 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)
Alumni
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
- Levi Yeung (MSc, 2012)
- 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
- Patrick Charchar (2012)
- Kamron Ley (2012)
- 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
- Professor Molly Stevens, Imperial College London, UK (Aug 2011)
- Dr Svetlana Baoukina, University of Calgary, Canada (Jan 2011)
- Dr Arash Mostofi, Imperial College, London (Nov 2010)
- Professor Alan Mark, University of Queensland, (Dec 2008)
- Professor Mike Finnis, Imperial College, London (Dec 2007, Jan 2010)
- Dr Bernard Delley, Condensed Matter Theory, Paul Scherrer Institute, Switzerland (Dec 2007)
- Professor Akitomo Tachibana, Kyoto University, Japan, (Dec 2006)
- Dr Alexander Goldberg, Accelrys, USA (Dec 2006)
- Professor Keiji Morokuma, Cherry L. Emerson Center for Scientific Computation and Department of Chemistry, Emory University, Atlanta, Georgia (Mar 2005)