Chemistry

Chemistry

Prof. Mark Rodger

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Prof. P. Mark Rodger
Professor of Molecular Simulation

BSc, PhD Sydney

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Research Summary
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Understanding and predicting the physical properties of liquids, solids and their interfaces. Current methdological developments focus on ways of simulating infrequent events directly with Molecular Dynamics. Applications include: design of low dosage additives to suppress crystallisation from oils and water; theory and properties of clathrate formation; metal-organic framework compounds; simulations of crystal nucleation and growth, including biomineralisation; and characterising drug / biomolecule interactions.
Selected Publications
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A metadynamics-based approach to sampling crystallisation events.
D. Quigley, P.M. Rodger, Mol. Sim. 2009, 35, 613-623.

Free energy and structure of calcium carbonate nanoparticles during early stages of crystallization.
D. Quigley, P.M. Rodger,  J. Chem. Phys. 2008, 128, 221101.

Gas hydrate nucleation and cage formation at a water/methane interface.
R.W. Hawtin, D. Quigley, P.M. Rodger, Phys. Chem. Chem. Phys. 2008, 10, 4853-4864.

Computational Techniques at the Organic-Inorganic Interface in Biomineralization.
J.H. Harding, D.M. Duffy, M.L. Sushko, P.M. Rodger, D. Quigley, J.A. Elliott, Chemical Reviews. 2008, 108, 4823-4854.
Page contact: Giovanni Costantini Last revised: Mon 28 Feb 2011
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