title: Theoretical study of the aqueous solvation of HgCl2: Monte Carlo simulations using second-order Moller-Plesset-derived flexible polarizable interaction potentials.
abstract: A study of the solvation of HgCl(2) including ab initio aggregates of up to 24 water molecules and the results of extensive Monte Carlo simulations for the liquid phase using MP2-derived interaction potentials is presented. The interaction potentials are flexible, polarizable, and include non-additive effects. We conclude that a cluster description of the solvation mechanism is limited when compared to the condensed phase. The molecular image derived from the MC simulations is peculiar. It resembles that of a hydrophobic solute, which explains the rather easy passage of this neutral molecule through the cell membrane; however, it also shows an intermittent binding of one, two, or three water molecules to HgCl(2) in the fashion of a hydrophilic solute.
authors.affiliation: Instituto de Ciencias Físicas, Universidad Nacional Autónoma de México, Cuernavaca, Morelos 62210, México. jorge@fis.unam.mx
authors.forename: J
authors.initials: J
authors.lastname: Hernández-Cobos
authors.forename: A
authors.initials: A
authors.lastname: Ramírez-Solís
authors.forename: L
authors.initials: L
authors.lastname: Maron
authors.forename: I
authors.initials: I
authors.lastname: Ortega-Blake
mesh_terms: D008627:Mercuric Chloride / Q000737:chemistry*; D009010:Monte Carlo Method; D011789:Quantum Theory; D012995:Solubility; D012997:Solvents / Q000737:chemistry*; D014867:Water / Q000737:chemistry*
chemical_list: D012997:Solvents; D014867:Water; D008627:Mercuric Chloride