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Using Molecular Dynamics Simulation To Reinforce Student Understanding of Intermolecular Forces

โœ Scribed by Burkholder, Phillip R.; Purser, Gordon H.; Cole, Renee S.


Book ID
120230258
Publisher
American Chemical Society
Year
2008
Tongue
English
Weight
727 KB
Volume
85
Category
Article
ISSN
0021-9584

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Molecular dynamics simulations of fluid
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## Abstract Intermolecular interaction energy data for the methane dimer have been calculated at a spectroscopic accuracy and employed to construct an __ab initio__ potential energy surface (PES) for molecular dynamics (MD) simulations of fluid methane properties. The full potential curves of the m