Materials modelling and simulation

Materials modelling and simulation aims to develop fundamental relationships between the atomic structure and properties of molecules and materials.

From understanding these relationships, advanced materials with enhanced and new properties can be designed.

Our research is supported by the Australian Research Council (ARC), National Health and Medical Research Council (NHMRC), CSIRO and industry.


Our projects involve simulations of materials for biomedical and industrial applications. We are particularly interested in understanding interactions of engineered nanoparticles with biological environment which is crucial for development of efficient and safe nanotechnologies. We employ electronic structure calculations, classical molecular mechanics and dynamics, Monte Carlo and other computational approaches to study various classes of soft and solid state matter.
Members of the materials modelling and simulation group

Meet our researchers

Our multi-disciplinary team comprises researchers with expertise in Chemistry, Physics, Biophysics, Chemical Engineering, Mathematics and Computational Science.

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Acknowledgement of country

RMIT University acknowledges the people of the Woi wurrung and Boon wurrung language groups of the eastern Kulin Nation on whose unceded lands we conduct the business of the University. RMIT University respectfully acknowledges their Ancestors and Elders, past and present. RMIT also acknowledges the Traditional Custodians and their Ancestors of the lands and waters across Australia where we conduct our business. - Artwork created by Louisa Bloomer