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Professor Irene Yarovsky

Position	Discipline Head
School / Work Unit	Applied Sciences
Contact Details	+(61 3) 9925 2571 irene.yarovsky@rmit.edu.au
Location	Building: 14 Level: 6 Room: 2 City Campus
Portfolio	Science, Engineering & Health

Qualifications

PhD (Computer Simulation of Hydrophobic solute-ligand interactions), Monash University, 1994
Master of Science (Applied Mathematics - Distinction), Moscow Institute of Technology, 1985
Bachelor of Science (Applied Mathematics), Moscow Institute of Technology, 1983

Summary of Academic Activities

• Research Group Leader for Materials Modelling and Simulation Group
• Course Coordinator, Physics of Advanced Materials, PHYS2075
• Lecturer: Introduction to Nanotechnology, ONPS2149
• Postgraduate supervisor
• Member of the SET Portfolio Research Committee
• Member of the School of Applied Sciences Research Committee

Research Interests

My research interests are in using computer simulations to understand the relationship between the atomic structure and properties of molecules, surfaces, interfaces and bulk materials in order to design advanced materials with enhanced and new properties.

Industrial applications:

• New nanomaterials for hydrogen storage
• Design of organic and metallic coatings for steel

• Nanoscale surface modification of polymers and metals for enhanced performance
• Adhesion phenomena (promotion and prevention)

• Physisorption and chemisorption on surfaces and nanostructures
• Design of organic/inorganic materials
• Structure and properties of iron surfaces and interfaces
• Design of reagents for improved minerals extraction
• Structure and properties of carbonaceous solids
• Nanomaterials: metallic clusters, polymer nanocomposites, nanoporous solids

Biological applications:

• Protein structure and dynamics
• Protein aggregation
• Protein response to applied external stress
• Protein-surface interactions

Computational Methods:

• Classical and first principles Molecular Dynamics
• Density Functional Theory methods
• Metropolis Monte Carlo method
• Reverse Monte Carlo and Hybrid Reverse Monte Carlo methods

Current and Recent Projects

• Investigation of Light Metal Nanoclusters as Potential Hydrogen Storage Material (National Hydrogen Materials Alliance, CSIRO Flagship Energy Transformed), 2006-2009
• Fundamental Theoretical study of Hydrogen Interactions with Novel Nanostructures (ARC Discovery project, collaboration with Kyoto University, Japan), 2006-2009
• Design and Synthesis of Transparent Conducting Metal Oxides (ARC Discovery project, collaboration with Sydney University), 2006-2010
• Theoretical studies of molecular mechanisms of abnormal protein aggregation (ARC Linkage project, collaboration with Cytopia Research), 2005-2008
• Response of proteins to external non-ionising radiation: an experimental and computer modelling investigation (ARC Linkage project, collaboration with the Universities of Sydney and Wollongong, and Cytopia Pty. Ltd.), 2002-2004
• Nanoscale modification of paint surfaces for contamination resistance (ARC Linkage project, collaboration with the University of Wollongong and BHP Steel), 2004-2006
• Theoretical investigation of adhesion of iron surfaces (collaboration with BHP Billiton), 2000
• Organic / Inorganic Polymer Hybrid materials for coatings applications (Industry funded, collaboration with BHP Steel), 2000
• Effect of Microstructure of carbonaceous materials on their dissolution in molten iron: experimental and computer modelling investigation (Industry funded, collaboration with BHP Steel), 2000-2003
• The chemistry of coal-water interactions: experimental and theoretical investigation (collaboration with Monash University and CRC for Clean Power from Lignite), 2000
• Fundamental studies of molecular interactions in novel solid-solution materials (collaboration with Chemistry Department, RMIT), 2002
• Properties of ferroelectric ceramics, 2002
• Metallic clusters for hydrogen storage devices, 2003
• Calculation of the surface free energy of disordered solids, 1999-2002
• Fundamentals of minerals processing from first principles methods (collaboration with CSIRO Minerals), 2000-2002
• Computer aided design of Liquid Crystal Polymers for coatings applications (VPAC Expertise project, collaboration with Chemistry Department, RMIT), 2001-2002

Industry / professional / community involvement

• Research collaborations with BHP, BlueScope Steel, Cytopia
• Member of the local scientific advisory Committee for WATOC 2008
• Member of the Organising Committee for MM2007
• Member, Chartered Chemist, Royal Australian Chemical Institute
• Member, Australian Biophysics Society
• RMIT representative - Nanotechnology Victoria (Nanovic)

Recent publications

2009

1. Dissociative adsorption of Hydrogen molecule on Aluminium clusters: effect of charge and doping, D. J. Henry and I. Yarovsky, J. Phys. Chem. A, 113 (2009) 2565-2571
2. Exploring the folding free energy landscape of insulin using Bias Exchange Metadynamics, N. Todorova, F. Marinelli, Stefano Piana and I. Yarovsky, J. Phys. Chem. B, 113 (2009) 3556-3564
3. First Principles Investigation of H Addition and Abstraction Reactions on Doped Aluminium Clusters, D.J. Henry, A.Varano, I. Yarovsky, J. Phys. Chem. A, accepted for publication, April 2009
4. Adsorption of atomic Nitrogen and Oxygen on ZnO(2110) surface: a DFT study, M. Breedon, M.J.S. Spencer, I. Yarovsky, J. Phys.: Condens. Matter 21 (2009) 144208
5. Comparison of EAM potentials for small Al cluster simulations, A. Budi, D. Henry, J. D. Gale and I. Yarovsky, J. Phys.: Condens. Matter 21 (2009) 144206.
6. Application of Computational modeling to protein folding and aggregation studies, N. Todorova, A. Hung and I. Yarovsky, Proceedings of 10^th WSEAS Conference on Mathematics and Computers in Biology and Chemistry, 2009, p. 130-135. ISSN: 1790-5125, ISBN: 978-960-474-062-8

2008

1. Effects of Oxidation, pH, and Lipids on an Amyloidogenic Peptide Structure: Implications for Fibril Formation? A. Hung, M. Griffith, G. Howlett, and I. Yarovsky, European Biophysics Journal, 38 (2008) 99-110
2. Molecular Dynamics Study of Polyester Surfaces and Fullerene Particles in Aqueous Environment, G. Yiapanis, D.J. Henry, E.J. Evans and I. Yarovsky, J. Phys. Chem. C, 112(2008)18141
3. Systematic comparison of empirical forcefields for Molecular Dynamics Simulation of Insulin, N. Todorova, F. S. Legge, H. Treutlein, and I. Yarovsky, J. Phys. Chem. B, 112 (2008)11137-11146
4. Performance of numerical Basis Set DFT for Aluminium clusters, D. Henry, A. Varano, and I. Yarovsky, J. Phys. Chem. A, 112 (2008) 9835-9844
5. Comparative study of insulin chain B in isolated and monomeric environments under applied external stress, A. Budi, S. Legge, H. Treutlein and I. Yarovsky, J. Phys. Chem. B, 112 (2008) 7916-7924
6. Ab initio molecular dynamics study of H₂S dissociation on Fe (100) surface, M.J.S. Spencer, N. Todorova and I. Yarovsky,Surface Science, 602 (2008) 1547-1553
7. HRMC: Hybrid Reverse Monte Carlo method with silicon and carbon potentials, G. Opletal, T.C. Petersen, B.O’Malley, I.K.Snook, D.G. McCulloch, I. Yarovsky, Comp. Phys. Comm., 178 (2008) 777

Book Chapters

“Iron Interfaces: structure, adhesion and magnetic properties from Density Functional Theory”, I. Yarovsky, M.J.S. Spencer, I.K.Snook, in “Progress in Surface Science Research”, Ed. F. Columbus, Nova Science Publishers, NY, 2007, in press

Refereed Papers

Influences of Oxidation, pH, and Lipids on an Amyloidogenic Peptide: Implications for Fibril Formation, A. Hung, G. Howlett, and I. Yarovsky, European Biophysics Journal, in press 2008

Systematic comparison of empirical forcefields for Molecular Dynamics Simulation of Insulin, N. Todorova, F. S. Legge, H. Treutlein, and I. Yarovsky, J. Phys. Chem. B, in press, 2008

Performance of Numerical Basis Set DFT for Aluminium Clusters, D. Henry, A. Varano, and I. Yarovsky, J. Phys. Chem. A, in press 2008

Comparative study of insulin chain B in isolated and monomeric environments under applied external stress, A. Budi, S. Legge, H. Treutlein and I. Yarovsky, J. Phys. Chem. B, 112 (2008) 7916-7924

Ab initio molecular dynamics study of H2S dissociation on Fe (100) surface, M.J.S. Spencer, N. Todorova and I. Yarovsky, Surface Science, 602 (2008) 1547-1553

HRMC: Hybrid Reverse Monte Carlo method with silicon and carbon potentials, G. Opletal, T.C. Petersen, B. O’Malley, I.K. Snook, D.G. McCulloch, I. Yarovsky, Comp. Phys. Comm., 178 (2008) 777

Molecular Dynamics Simulations of a fibrillogenic peptide derived from apoC-II, F. S. Legge, H. Treutlein, G. Howlett, and I. Yarovsky, Biophysical Chemistry, 130 (2007) 102-113

Ab initio molecular dynamics study of H2S dissociation on Fe (110) surface, M.J.S. Spencer and I. Yarovsky, J. Phys. Chem. C, 111 (2007) 16372-16378

Effect of ageing on interfacial adhesion of polyester and carbon based particles: a Classical Molecular Dynamics Study, G. Yiapanis, D. Henry, E. Evans and I. Yarovsky, J. Phys. Chem. C, 111 (2007) 6465

Effect of frequency on insulin response to electric field stress, A. Budi, S. Legge, H. Treutlein and I. Yarovsky, J. Phys. Chem. B, 111 (2007) 5748

Density Functional Theory Study of Hydrogen Adsorption on Al12 cages, A. Goldberg, I. Yarovsky, Phys. Rev. B, 75 (2007) 195403

A Molecular Dynamics study of siloxane diffusion in a polyester-melamine solution, D. Henry, E. Evans and I. Yarovsky, Polymer, 48 (2007) 2179-2185.

The Effect of Surface Composition and Atomic Roughness on Interfacial Adhesion between Polyester and Amorphous Carbon, G. Yiapanis, D. Henry, E. Evans and I. Yarovsky, J. Phys. Chem. C, 111 (2007) 3000-3009.

Curved-surface atomic modelling of nanoporous carbon, T. C. Petersen, I. K. Snook, I. Yarovsky, D.G. McCulloch, B. O’Malley, J. Phys. Chem. C, 111 (2007) 802-812.

Ab initio study of S dynamics on iron surfaces, N. Todorova, M. J.S. Spencer, and I. Yarovsky, Surface Science , 601 (2007) 665-671.

Density Functional Theory Study of Hydrogen Bonding in Ionic Molecular Materials, N. Benedek, K. Latham, I. Snook, I. Yarovsky, J. Phys. Chem. B, 2006, 110, 19605-19610

Colorbond® meets Nanotech: understanding coating’s interactions with the environment, I. Yarovsky, D. Henry, G. Yiapanis, E. Evans, Chemistry in Australia, 2006, 73, 3, 11-13. Feature article (invited).

Classical Molecular Dynamics Study of [60]Fullerene Interactions with Silica and Polyester Surfaces, D. Henry, E. Evans and I. Yarovsky, J. Phys. Chem B., 2006, 110, 15963-15972.

Protein Flexibility: Multiple Molecular Dynamics Simulations of Insulin Chain B, S. Legge, A. Budi, H. Treutlein, and I. Yarovsky, Biophysical Chemistry, 2006, 119, 146-157.

Effect of S arrangement on Fe(110) properties at 1/3 monolayer coverage: a DFT study, M.J.S. Spencer, I.K. Snook and I. Yarovsky, J. Phys. Chem. B, 2006,110, 956-962

Monte Carlo based modelling of carbon Nanostructured surfaces, T. Petersen, I. Yarovsky, D. McCulloch, I. Snook, Phys. Rev. B, 2005, 72, 125417-125429

Electric Field Effects on Insulin Chain B Conformation, A. Budi, S. Legge, H. Treutlein, and I. Yarovsky, J. Phys. Chem. B, 2005, 109, 22641-22648.

Adhesion between graphite and modified polyester surfaces: a theoretical study, D. Henry, G. Yiapanis, E. Evans and I. Yarovsky, J. Phys. Chem. B, 2005, 109, 17224-17231.

Effect of S contamination on properties of Fe(100) surfaces, S.G. Nelson, M.J.S. Spencer, I.K. Snook and I. Yarovsky, Surface Science, 2005, 590, 63-75.

Effect of Sulfur coverage on Fe(110) Adhesion: a DFT study, M.J.S.Spencer, I.K. Snook, and I. Yarovsky, J. Phys. Chem. B, 2005, 109, 10204-10212.

Coverage –dependant Adsorption of Atomic Sulfur on Fe(110) surface: a DFT Study, M.J.S. Spencer, I.K. Snook, and I. Yarovsky, J. Phys. Chem. B, 2005, 109, 9604-9612.

Theoretical Study of Adhesion between Graphite, Polyester and Silica Surfaces, D.J. Henry, C. A. Lukey, E.J. Evans, and I. Yarovsky, Molecular Simulation, 2005, 31, 449-455.

A systematic DFT geometry optimisation study of perovskite and hexagonal phases of BaTiO3, T. Colson, M. Spencer, and I. Yarovsky, Computational Materials Science, 2005, 34, 157-165.

DFT study of hydrogen adsorption on Al13 cluster, I. Yarovsky, A. Goldberg, Molecular Simulation, 2005, 31, 475-482.

Dynamic Properties of the Sulfur Contaminated Fe(110) Surface, N. Todorova, M.J.S. Spencer, and I. Yarovsky, Proceedings of the 16th Australian Institute of Physics Congress, 2005, ISBN 0-09598064-8-2

The structure of disordered carbon solids using a Hybrid Reverse Monte Carlo algorithm, G. Opletal, T. Petersen, D. McCulloch, I. Snook, and I. Yarovsky, J. Phys. Condensed Matter, 2005, 17, 1-12.

Prediction of liquid crystalline properties of poly(1,4-phenylene sebacate-oxybenzoate) by Monte Carlo simulation, D. Pavel, I. Yarovsky, R. Shanks, Polymer, 2005, 46, 2003-2010.

Application of Numerical Basis Sets to Hydrogen Bonded Systems: a DFT study, N. Benedek, I. Snook, K. Latham, and I. Yarovsky, J. Chem. Phys., 2005, 122, 144102-144110.

Protein Response to Electric Field Stress, A. Budi, S. Legge, H. Treutlein, and I. Yarovsky, Proceedings of the 16th Australian Institute of Physics Congress, 2005, ISBN 0-09598064-8-2

Refinements in the Collection of Energy Filtered Electron Diffraction Patterns from Disordered Materials, T.C. Petersen, W.E.McBride, D.G. McCulloch, I.K. Snook, and I. Yarovsky, Ultramicroscopy, 2005, 103/4, 275-283

Quantum Monte Carlo Study of the Water Molecule: a Preliminary Investigation, N. Benedek, I. Yarovsky, K. Latham, I. Snook, Australian Journal of Chemistry, 2004, 57, 1229-1232

Microstructure Of An Industrial Char By Diffraction Techniques and RMC Modelling, T. Petersen, I. Yarovsky, I. Snook, D. G. McCulloch, G. Opletal, Carbon, 2004, 42, 2457-2469

Effect of Sulfur Impurity on Fe (110) adhesion: a DFT study, M. Spencer, I. Snook, and I. Yarovsky, J. Phys. Chem. B, 2004, 108, 10965-10972

‘Exact’ Surface Free Energies of Iron Surfaces Using a Modified Embedded Atom Method Potential and λ-integration, G. Grochola, S. Russo, I. Yarovsky, I. Snook, J. Chem. Phys., 2004, 120, 3425-3430.

Effect of External Stresses on Protein Conformation: a Computer Modelling study, A. Budi, S. Legge, H. Treutlein, and I. Yarovsky, European Biophysics Journal, 2004, 33, 121-129.

Density Functional Theory Studies of Xanthate Adsorption on the Pyrite FeS2 (100) Surface, A. Hung, I. Yarovsky, S. Russo, Phil. Mag. Letters., 2004, 84, 175-182.

First Principles Study of Hydrogen Bond in Mixed Ligand Copper Organophosphonates, N.A. Benedek, M.J. Spencer, K. Latham, and I. Yarovsky, Chem. Phys. Letters, 2003, 387, 400-405.

Monte Carlo Prediction of Optical and Liquid Crystalline Properties, D. Pavel, I. Yarovsky, R. Shanks, X. Han, Proceedings of the 19th Polymer Processing Symposium, 2003, Melbourne, Australia

Atomistic Simulation of polymer interactions with colloidal particles in aqueous solution, H.C. Lay, M. Spencer, E. Evans and I. Yarovsky, J. Phys. Chem. B, 2003, 107, 9681-9691.

Sulfur adsorption on Fe (110) surface: a DFT study, M. Spencer, A. Hung, I. Snook, and I. Yarovsky, Surface Science, 2003, 540, 420-430.

Iron Surfaces: Pathways to interfaces, M. Spencer, A. Hung, I. Snook, and I. Yarovsky, Surface Reviews and Letters, 2003, 10, 169-174.

Structural analysis of carbonaceous solids, using an adapted Reverse Monte Carlo algorithm, T. Petersen, I. Yarovsky, I. Snook, D. McCulloch, G. Opletal, Carbon, 2003, 41, 2405-2413.

Density Functional Theory Studies of Xanthate Adsorption on the Pyrite FeS2 (110) and (111) Surfaces, A. Hung, I. Yarovsky, S. Russo, J. Chem. Phys., 2003, 118, 6022-6029.

Effect of water concentration on sol formation in synthesis of organic inorganic polymer hybrid materials, H.C. Lay and I. Yarovsky, Molecular Simulation, 2003, 29, 231-233.

Thermal behavior and molecular simulation of liquid crystalline polymers containing a pentamethylenic spacer, N. Hurduc, I. Yarovsky, R. Shanks, D. Pavel, Computational Materials Science, 2003, 27, 393-402.

Further studies of iron adhesion: (111) surfaces, M. Spencer, A. Hung, I. Snook, and I. Yarovsky, Surface Science, 2002, 515, 464-468.

Density Functional Theory Studies of Pyrite FeS2 (111) and (210) surfaces, A. Hung, J. Muscat, I. Yarovsky, S. Russo, Surface Science, 2002, 520, 111-119.

Density Functional Theory Studies of Pyrite FeS2 (100) and (110) surfaces, A. Hung, J. Muscat, I. Yarovsky, S. Russo, Surface Science, 2002, 513, 511-524.

Universal simulation method to compute surface and interfacial free energies of disordered solids, G. Grochola, S. Russo, I. Snook, and I. Yarovsky, J. Chem. Phys., 2002, 117, 7685-7690.

New lambda integration method to compute surface free energies of disordered surfaces, G. Grochola, S. Russo, I. Snook, and I. Yarovsky, J. Chem. Phys., 2002, 117, 7676-7684.

Density Functional Theory Study of Relaxation and Energy of Iron surfaces, M. Spencer, A. Hung, I. Snook, and I. Yarovsky, Surface Science, 2002, 513, 389-398.

Characterisation of metallurgical chars by small angle neutron scattering, I. Snook, I. Yarovsky, H. Hanley, M.Y. Lin, D. Mainwaring, H. Rogers, P. Zulli, Energy and Fuel, 2002, 15, 1009-1015.

Investigation of lignin-water interactions by molecular simulation, T. Vu, A. Chaffee, and I. Yarovsky, Molecular Simulation, 2002, 28, 981-991.

Hybrid approach for generating realistic amorphous carbon structure using Metropolis and Reverse Monte Carlo, G. Opletal, T. Petersen, B. O’Malley, I. Snook, D. McCulloch, N. Marks, and I. Yarovsky, Molecular Simulation, 2002, 28, 927-938.

Atomistic simulation of the sol formation during synthesis of Organic/Inorganic Hybrid Materials, I. Yarovsky, E. Evans, Molecular Simulation, 2002, 28, 993-1004.

On simulation methods to compute surface and interfacial free energies of disordered solids, G. Grochola, S. Russo, I. Snook, and I. Yarovsky, J. Chem. Phys., 2002, 116 (20), 8547-8555.

First Principles Study of Metallic Iron Interfaces, A. Hung, I. Yarovsky, J. Muscat, S. Russo, I. Snook, R.O. Watts, Surface Science, 2002, 501, 261-269.

Computer Simulation of Structure and properties of crosslinked polymers: application to epoxy resins, I. Yarovsky, E. Evans, Polymer, 2002, 43, 963-969.

First Principles Studies of Pyrite FeS2, J. Muscat, A. Hung, S. Russo, and I. Yarovsky, Phys. Rev.B, 2002, 65, 54107-54119.

Industry Research Reports

Carbon Nanotubes: properties, applications and production routes, M. Spencer and I. Yarovsky, Literature review prepared for BHP Billiton, RMIT University, September 2002

Theoretical Study of Adhesion between Graphite and Dirt Resistant Coatings, H.C. Lay, M. Spencer and I. Yarovsky, Report prepared for BHP Steel Research Laboratories, RMIT University, August 2002

Molecular simulation study of organic/inorganic polymer hybrids: polymer interactions with colloidal particles in aqueous solution, H.C. Lay, M. Spencer and I. Yarovsky, Final report prepared for BHP Steel Research Laboratories, RMIT University, April 2002

Effect of microstructure of carbonaceous materials on carbon dissolution in molten iron: an experimental and computer modelling investigation, Part 2, T. Petersen, D. McCulloch, I. Snook, I. Yarovsky, Report prepared for BHP Steel Research Laboratories, RMIT University, February 2002

Molecular simulation study of organic/inorganic polymer hybrids: polymer interactions with colloidal particles in aqueous solution, H.C. Lay, M. Spencer and I. Yarovsky, Report prepared for BHP Steel Research Laboratories, RMIT University, November 2001

Effect of microstructure of carbonaceous materials on carbon dissolution in molten iron: an experimental and computer modelling investigation, Part 1, T. Petersen, D. McCulloch, I. Snook, I. Yarovsky, Report prepared for BHP Steel Research Laboratories, RMIT University, February 2001

Molecular simulation of organic/inorganic hybrid materials, I. Yarovsky, Report prepared for BHP Steel Research Laboratories, RMIT University, September 2000

Theoretical study of performance mechanisms of dirt resistant coatings, I. Yarovsky, Report prepared for BHP Steel Research Laboratories, RMIT University, June 2000

Surface interaction potentials for components of fluidised bed iron ore reduction reactors from molecular simulations, A. Lee, I. Yarovsky, TechNote No. BHPR/T/1999/035, 1999

Predicting adhesion at metal/metal oxide interfaces from molecular simulations: background, literature review and preliminary results, F. Wang, A. Lee, I. Yarovsky, Report No. BHPR/R/1999/019, 1999

The embedded atom method for prediction of properties of metals and alloys. G. Grochola, S. Russo, I. Snook, I. Yarovsky, Report BHPR/R/1999/006, 1999

Organic species on metal oxide surfaces: forcefield parameterisation and molecular mechanics simulations. Part 2. Oxides of Molybdenum and Chromium. H.L. Kennedy, I. Yarovsky,

Organic species on metal oxide surfaces: forcefield parameterisation and molecular mechanics simulations. Part 1. Chromium oxide surface. H.L. Kennedy, I. Yarovsky, R.O. Watts, TechNote BHPR/N/1997/040, 1997

Molecular modelling investigation of lubricant effect on adhesion and surface tension of tinplated steel. J. Zhang, A. Chaffee, I. Yarovsky, TechNote BHPR/ST/N/G/019, 1997

New theoretical method for prediction of structure and properties of crosslinked polymers. Application to Cr-free epoxy primers. I. Yarovsky, TechNote BHPR/SC/N/008, 1996

Atomistic simulation of the primer/top coat interface in COLOBOND®. I. Yarovsky, Report BHPR/CP/R/010, 1996

Molecular modelling investigation of CORSTRIP® adhesion to COLORBOND® I. Yarovsky, TechNote BHPR/CP/N/004, 1995

Adhesion at the interface between ZINCALUME® and primer: a molecular modelling investigation. I. Yarovsky, A.L. Chaffee, Report BHPR/CP/R/005, 1995

Effect of primer chemical composition and molecular weight on adhesion to ZINCALUME®: a molecular modelling investigation. I. Yarovsky, A.L. Chaffee, Report BHPR/CP/R/018, 1995