An Interface between the Universal Force Field and the Effective Fragment Potential Method | Zendy

Deborah Zorn | Zendy; Victor S.Y. Lin | Zendy; Marek Pruski | Zendy; Mark S. Gordon | Zendy

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An Interface between the Universal Force Field and the Effective Fragment Potential Method

Author(s) -

Deborah Zorn,

Victor S.Y. Lin,

Marek Pruski,

Mark S. Gordon

Publication year - 2008

Publication title -

the journal of physical chemistry b

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 0.864

H-Index - 392

eISSN - 1520-6106

pISSN - 1520-5207

DOI - 10.1021/jp8049729

Subject(s) - interface (matter) , solvent , cluster (spacecraft) , fragment (logic) , chemical physics , catalysis , molecular mechanics , surface (topology) , materials science , field (mathematics) , molecular dynamics , force field (fiction) , chemistry , computational chemistry , physics , adsorption , computer science , organic chemistry , quantum mechanics , geometry , mathematics , pure mathematics , gibbs isotherm , programming language

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.

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