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Issue 32, 2013
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Calculation of the Gibbs free energy of solvation and dissociation of HCl in water via Monte Carlo simulations and continuum solvation models

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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.

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

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Publication details

The article was received on 24 Apr 2013, accepted on 21 Jun 2013 and first published on 21 Jun 2013


Article type: Paper
DOI: 10.1039/C3CP51762D
Phys. Chem. Chem. Phys., 2013,15, 13578-13585

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

    M. J. McGrath, I-F. W. Kuo, B. F. Ngouana W., J. N. Ghogomu, C. J. Mundy, A. V. Marenich, C. J. Cramer, D. G. Truhlar and J. I. Siepmann, Phys. Chem. Chem. Phys., 2013, 15, 13578
    DOI: 10.1039/C3CP51762D

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