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Realistic Modeling of Complex Surface Processes

A.L. Rohl, K. Wright and J.D. Gale
Nanochemistry Research Institute, Curtin University, AU

Keywords: molecular mechanics, surfaces, solvation, cosmo, calcite

Abstract:
Computer simulation is an essential tool in nanoscale science as it yields atomic models that allow interpretation of experiment data, while also having a predictive capability. Crucially, computer simulations must be able to describe all relevant experimental variables. In surface science, the most challenging aspects are the inclusion of the influence of both temperature and solvent environment in an efficient way. Thus we have merged the state-of-the-art developments made for bulk materials into the methodology of surface simulation as well as develop a continuum solvation model algorithm for surfaces. The resulting code has been used to predict the experimentally observed reconstruction of the calcite cleavage plane as well as look at crystallite morphology as a function of solvent.

NSTI Nanotech 2003 Conference Technical Program Abstract

 
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