An interface between the universal force field and the effective fragment potential method

TitleAn interface between the universal force field and the effective fragment potential method
Publication TypeJournal Article
Year of Publication2008
AuthorsZorn D, Lin VSY, Pruski M, Gordon MS
Journal TitleJournal of Physical Chemistry B
Volume112
Pages12753-12760
Date Published10/01
Type of ArticleArticle
ISBN Number1520-6106
Accession NumberISI:000259780200028
KeywordsCONFORMATIONAL, constants, DYNAMICS SIMULATIONS, ENERGIES, FUNCTIONALIZED, gaussian-basis sets, mesoporous silica, molecular-orbital methods, NUCLEAR-CHARGE MODEL, ORGANIC-MOLECULES, POLYATOMIC-MOLECULES, solid-state nmr
Abstract

In order to properly describe reactions in heterogeneous catalyst systems, the reactants, solvent, and bulk effects of the surface must be taken into account. Embedded-cluster QM (quantum mechanics)/MM (molecular mechanics) methods can treat reactions on surfaces (the gas-surface interface), and the effective fragment potential method (EFP) can accurately treat the solvent effects on reactions (the gas-liquid interface). In order to create a QM/MM/EFP hybrid method for treatment of heterogeneous catalytic systems in the presence of a solvent (the liquid-surface interface), an EFP-MM interaction potential has been developed. Example calculations on small clusters of silica and water have been carried out.

DOI10.1021/jp8049729
Alternate JournalJ. Phys. Chem. B