1. Molecular simulations in heterogeneous catalysis
- Author
-
Freeman, Clive M., Fitzgerald, George, King-Smith, Dominic, and Newsam, John M.
- Subjects
Simulation methods -- Research ,Heterogeneous catalysis -- Research ,Quantum theory -- Usage ,Nanotechnology ,Statistical mechanics -- Usage ,Computer simulation -- Usage ,Mathematical models -- Usage ,Molecular structure -- Research ,Chemicals, plastics and rubber industries ,Chemistry - Abstract
Molecular simulation methods, both molecular mechanics and statistical, and applications in heterogeneous catalysis are discussed. AReas of recent progress include the use of first principles quantum methods useful for comparatively large system, those of about 100 atoms. Methods now being developed, including improved interatomic potentials for organic-inorganic interactions, will bring new advances to this field. Another new method would be new routes to structure solutions from analytical diffraction data and techniques for computing diffusivities of slowly moving molecules and new routes.
- Published
- 1999