title: An interface between the universal force field and the effective fragment potential method.
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.
authors.affiliation: Ames Laboratory and Department of Chemistry, Iowa State University, Ames, IA 50011, USA.
authors.forename: Deborah
authors.initials: D
authors.lastname: Zorn
authors.forename: Victor S-Y
authors.initials: VS
authors.lastname: Lin
authors.forename: Marek
authors.initials: M
authors.lastname: Pruski
authors.forename: Mark S
authors.initials: MS
authors.lastname: Gordon