title: Grand Canonical Monte Carlo coupled multiscale simulation for electrochemical and solvent parameters of silver halide systems in water.
abstract: Grand Canonical Monte Carlo methods in conjunction with continuum Multiscale simulation to estimate the hydration energies and surface potentials of silver halides as demonstrated elsewhere is employed by incorporating random distribution of molecules, nearest neighbor distances and hydration numbers. The extent of dehydration during each step and the corresponding variation in the hydration numbers are evaluated, assuming the validity of hard spheres. These estimates are then employed to deduce the redox potential of the reaction viz. 2AgX(solution)⇔2Ag(solid)+X2(gas). The dependence of these values on the nature of the halides and solvation characteristics is indicated.
authors.affiliation: Department of Chemistry, SRM University, Kattankulathur, Chennai 603203, India.
authors.forename: V
authors.initials: V
authors.lastname: Sudha
authors.affiliation: Electrochemical Systems Lab, SRM Research Institute, SRM University, Kattankulathur, Chennai 603203, India. Electronic address: harinipriya.s@res.srmuniv.ac.in.
authors.forename: S
authors.initials: S
authors.lastname: Harinipriya
authors.affiliation: Department of Chemistry, Indian Institute of Technology Madras, Chennai 600036, India.
authors.forename: M V
authors.initials: MV
authors.lastname: Sangaranarayanan
mesh_terms: D003198:Computer Simulation; D055664:Electrochemical Techniques; D006219:Halogens / Q000737:chemistry*; D009010:Monte Carlo Method; D010084:Oxidation-Reduction; D012995:Solubility; D012997:Solvents / Q000737:chemistry*; D013816:Thermodynamics; D014867:Water / Q000737:chemistry*
chemical_list: D006219:Halogens; D012997:Solvents; D014867:Water
keywords: Grand Canonical Monte Carlo; Hydration; Multiscale; Redox potential; Silver halides; Thermochemical cycle