Revisiting OPLS Force Field Parameters for Ionic Liquid Simulations
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Abstract
, surface tension, and self-diffusivity; however, a concern when scaling charges is the potential degradation of local intermolecular interactions at short ranges. Radial distribution functions (RDFs) were used to examine cation-anion interactions when employing 0.8*OPLS-2009IL and the scaled force field accurately reproduced RDFs from ab initio MD simulations.
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5Topics & keywords
Topics
Keywords
- Chemistry
- OPLS
- Molecular dynamics
- Force field (fiction)
- Ionic liquid
- Enthalpy of vaporization
- Computational chemistry
- Hydrogen bond
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