RMDff: A smoothly transitioning, forcefield-based representation of kinetics for reactive molecular dynamics simulations
| Autor: | Kenneth D. Smith, Phillip R. Westmoreland, Stanislav I. Stoliarov, Marc R. Nyden |
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| Rok vydání: | 2007 |
| Předmět: |
Chemistry
General Chemical Engineering Kinetics General Chemistry Condensed Matter Physics Small molecule Potential energy Chemical reaction Homolysis Molecular dynamics Chemical physics Computational chemistry Modeling and Simulation Atom General Materials Science Representation (mathematics) Information Systems |
| Zdroj: | Molecular Simulation. 33:361-368 |
| ISSN: | 1029-0435 0892-7022 |
| DOI: | 10.1080/08927020601156392 |
| Popis: | RMDff is a new forcefield that smoothly couples the reactive intersections of potential energy surfaces to model chemical reactions. The method uses switching functions to accomplish a smooth transition from reactant to product atom types. This paper demonstrates and tests RMDff for homolytic scissions. The reaction networks are described by localized events involving only a few atoms, so that the complex mechanisms employed in conventional kinetics modeling are not needed. Unlike quantum chemical calculations, which are feasible only for small molecules, this new valence-bond forcefield can be coupled with Reactive Molecular Dynamics to describe chemical reactions in large domains. |
| Databáze: | OpenAIRE |
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