Some of the areas in which we anticipate, over the next five years, notable
advances in the application of molecular simulation to problems in heterog
eneous catalysis are considered, in the context of recent progress to date.
The areas specifically addressed are:
expanding access to methods,
quantitative structure-property relationships,
building structural models to focus or pre-screen experiments,
confidence in predicting local and extended structure
reaction mechanisms, barriers and kinetics, and
data for chemical process simulations.
In each of these areas, we indicate why we consider the topic significant,
provide reference to topical work and suggest opportunities for future deve
lopments. (C) 1999 Elsevier Science B.V. All rights reserved.