title: Calculation of the Gibbs free energy of solvation and dissociation of HCl in water via Monte Carlo simulations and continuum solvation models.
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.
authors.affiliation: Laboratoire des Sciences du Climat et de l'Environnement, CEA-Orme des Merisiers, F-91191 Gif-sur-Yvette Cedex, France. matthew.mcgrath@lsce.ipsl.fr
authors.forename: Matthew J
authors.initials: MJ
authors.lastname: McGrath
authors.forename: I-F Will
authors.initials: IF
authors.lastname: Kuo
authors.forename: Brice F
authors.initials: BF
authors.lastname: Ngouana W
authors.forename: Julius N
authors.initials: JN
authors.lastname: Ghogomu
authors.forename: Christopher J
authors.initials: CJ
authors.lastname: Mundy
authors.forename: Aleksandr V
authors.initials: AV
authors.lastname: Marenich
authors.forename: Christopher J
authors.initials: CJ
authors.lastname: Cramer
authors.forename: Donald G
authors.initials: DG
authors.lastname: Truhlar
authors.forename: J Ilja
authors.initials: JI
authors.lastname: Siepmann
mesh_terms: D006851:Hydrochloric Acid / Q000737:chemistry*; D056004:Molecular Dynamics Simulation; D009010:Monte Carlo Method; D011789:Quantum Theory; D012995:Solubility; D013696:Temperature; D013816:Thermodynamics; D014867:Water / Q000737:chemistry
chemical_list: D014867:Water; D006851:Hydrochloric Acid