Calculation of the Gibbs free energy of solvation and dissociation of HCl in water via Monte Carlo simulations and continuum solvation models

Matthew J. McGrath, I. F Will Kuo, Brice F. Ngouana W., Julius N. Ghogomu, Christopher J. Mundy, Aleksandr V. Marenich, Christopher J. Cramer, Donald G. Truhlar, J. Ilja Siepmann

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Abstract

The Gibbs free energy of solvation and dissociation of hydrogen chloride in water is calculated through a combined molecular simulation/quantum chemical approach at four temperatures between T = 300 and 450 K. The Gibbs free energy is first decomposed into the sum of two components: the Gibbs free energy of transfer of molecular HCl from the vapor to the aqueous liquid phase and the standard-state Gibbs free energy of acid dissociation of HCl in aqueous solution. The former quantity is calculated using Gibbs ensemble Monte Carlo simulations using either Kohn-Sham density functional theory or a molecular mechanics force field to determine the system's potential energy. The latter Gibbs free energy contribution is computed using a continuum solvation model utilizing either experimental reference data or micro-solvated clusters. The predicted combined solvation and dissociation Gibbs free energies agree very well with available experimental data.

Original languageEnglish (US)
Pages (from-to)13578-13585
Number of pages8
JournalPhysical Chemistry Chemical Physics
Volume15
Issue number32
DOIs
StatePublished - Aug 28 2013

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