Multiscale Modelling

This technique has the following projects (and possibly other techniques) related to it:

• Computational Studies of Surfaces and Nanostructured Materials
• Solar Energy Conversion Calculations

Development of Reactive Force Fields for Metal Oxide Materials

Multiscale materials modelling techniques are developed for advanced atomistic simulations of complex metal oxide materials, including applications to heterogeneous catalysis, and dye-sensitized solar cells.

The reactive force field method ReaxFF is designed to bridge the gap between traditional quantum chemical and molecular dynamics simulation techniques.

The work is focused on the development of reactive force fields designed to bridge the gap between accurate but time-consuming quantum chemical calculations and fast, but usually less accurate, molecular dynamics simularions. The development of reactive force fields for metal oxide materials is done in collaboration with Prof. William A. Godddard, III, and Adri C. T. van Duin at the California Institute of Technology.

The development of the reactive force fields opens up new possibilities for "Computational Studies of Surfaces and Nanostructured Materials", in particular with applications for "solar energy conversion calculations".

Publications

Development of the ReaxFF Reactive Force Field for Mechanistic Studies of Catalytic Selective Oxidation Processes on BiMoO_x W. A. Goddard III, A. C. T. van Duin, K. Chenoweth, M.-J. Cheng, S. Pudar, J. Oxgaard, B. Merinov, Y. H. Jang, P. Persson Topics in Catalysis 38, 93 (2006)

Quantum-chemical calculations of dye-sensitized semiconductor nanocrystals P. Persson, M. J. Lundqvist, M. Nilsing, A. C. T. van Duin, W. A. Goddard III In proceedings of SPIE (The International Society for Optical Engineering): Physical Chemistry of Interfaces and Nanomaterials V, M. Spitler and F. Willig, Eds. 6325, 63250P (2006)