Work

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

Year: 2014

Type: article

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, we show that the Newton trust region protocol allows for more accurate and robust optimization. We apply the newly developed technology to study the liquid mixture of tert-butanol and water. We are able to obtain, after four iterations, the correct phase behavior and accurately predict the value of the Kirkwood Buff (KB) integrals. We further illustrate that a potential that is determined solely by KB information, or the pair correlation function, is not necessarily unique.

Source: The Journal of Physical Chemistry B

DOI: 10.1021/jp505401m

Authors: Michele Di Pierro, Mauro L. Mugnai, Ron Elber

Institution: The University of Texas at Austin

Language: English

Topic: Advanced Physical and Chemical Molecular Interactions

Subfield: Physical and Theoretical Chemistry

Field: Chemistry

Domain: Physical Sciences

Open Access status: hybrid

Funders: Welch Foundation, National Institutes of Health, National Institute of General Medical Sciences

Awards: Long Time Dynamics of Biomolecules, G2352449292, G3601134383