Optimizing Potentials for a Liquid Mixture: A New Force Field for a tert-Butanol and Water Solution

Abstract

A technology for optimization of potential parameters from condensed-phase simulations (POP) is discussed and illustrated. It is based on direct calculations of the derivatives of macroscopic observables with respect to the potential parameters. The derivatives are used in a local minimization scheme, comparing simulated and experimental data. In particular… (More)
DOI: 10.1021/jp505401m

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