Research Overview

As a result of computing speeds doubling every 18 months and the continuing development of methods and algorithms, computational technologies are increasingly impacting a wide range of chemical industry applications, from molecular modeling on the atomistic scale to process simulation and control. Molecular simulation and computational quantum chemistry – collectively referred to as computational chemistry or molecular modeling – will play an increasingly important industrial role in the future as outlined in the US chemical industries’ Vision 2020 initiative. The goal of the chemical industry in 2020 is to have the ability to design computationally, from the molecule up, economically lucrative and environmentally benign chemical products, as well as the processes to manufacture them. Computational methods will clearly have a major role in reaching these goals.

The focus of our research is the use of molecular modeling techniques to understand and predict the thermodynamic and transport properties of complex systems.

In particular, current projects include:

which are supported by the following agencies: