Issue 32, 2013
From the journal:

Physical Chemistry Chemical Physics

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

Matthew J. McGrath,*ab   I-F. Will Kuo,c   Brice F. Ngouana W.,de   Julius N. Ghogomu,d   Christopher J. Mundy,f   Aleksandr V. Marenich,b   Christopher J. Cramer,b   Donald G. Truhlarb  and  J. Ilja Siepmannbg  

* Corresponding authors

a Laboratoire des Sciences du Climat et de l'Environnement, CEA-Orme des Merisiers, F-91191 Gif-sur-Yvette CEDEX, France
E-mail: matthew.mcgrath@lsce.ipsl.fr

b Department of Chemistry, Chemical Theory Center, and Supercomputing Institute, University of Minnesota, Minneapolis, Minnesota 55455, USA

c Physical and Life Sciences Directorate, Lawrence Livermore National Livermore, California 94550, USA

d Department of Chemistry, University of Dschang, B.P. 67, Dschang, Cameroon

e Laboratoire Subatech, 4 rue Alfred Kastler, La Chantrerie BP 20722, 44307 Nantes CEDEX 3, France

f Physical Sciences Division, Pacific Northwest National Livermore, P.O. Box 999, Richland, Washington 99352, USA

g Department of Chemical Engineering and Materials Science, University of Minnesota, Minneapolis, Minnesota 55455, USA

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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Article information

DOI
https://doi.org/10.1039/C3CP51762D
Article type
Paper
Submitted
24 Apr 2013
Accepted
21 Jun 2013
First published
21 Jun 2013

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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