Some Recent Developments in Computational Chemistry

Abstract

Some recent developments in the use of computational methods to predict the properties of condensed phases are discussed; the use of Gibbs ensemble Monte Carlo to predict the phase equilibria of bulk phases, the use of molecular dynamics to elucidate Atomic Force Microscopy experiments on organic films, and the use of combined Monte Carlo/molecular dynamics techniques to enable the direct prediction of particle fluxes along pressure gradients in model microporous materials.

Key Words:

• Gibbs ensemble
• atomic force microscopy
• grand canonical molecular dynamics
• particle flux
• micropores