Accession Number : ADA262294


Title :   Simulations of Solvent Effects on Confined Electrolytes


Descriptive Note : Technical rept. no. 7, 30 Jun 1992-31 Mar 1993


Corporate Author : MINNESOTA UNIV MINNEAPOLIS DEPT OF CHEMICAL ENGINEERING AND MATERIALS SCIENCE


Personal Author(s) : Zhang, Lianrui ; Davis, H T ; White, Henry S


Full Text : https://apps.dtic.mil/dtic/tr/fulltext/u2/a262294.pdf


Report Date : 20 Mar 1993


Pagination or Media Count : 22


Abstract : Monte Carlo simulations are reported for the solvent primitive model (SPM) of the electrical double layer at electrically charged and neutral surfaces. Both solvent and ions are modeled as hard spheres with interactions governed by hard sphere and Coulomb interactions. Density profiles of solvent and ions and electrostatic potential profiles are presented for 1:1 electrolyte concentrations of 1 and 2M at 300K. Comparison of results at charged and neutral walls indicates that the density distribution of a dense solvent near a wall induces significant layering of ions and decrease of potentials in the double layer. This layering effect cannot be captured in simulations of the conventional primitive model (PM) of the double layer. The solvent induced steric ordering of electrolyte ions at a neutral wall can create a space charge layer.


Descriptors :   *SIMULATION , *MONTE CARLO METHOD , *ELECTROLYTES , IONS , DENSITY , MODELS , INTERACTIONS , DIELECTRIC PROPERTIES , ISOTROPISM , SURFACE CHEMISTRY , ELECTROSTATICS , CHARGE DENSITY , SOLVENTS , PROFILES , SURFACES , LAYERS , NEUTRAL , ELECTROCHEMISTRY , SPHERES


Subject Categories : Physical Chemistry


Distribution Statement : APPROVED FOR PUBLIC RELEASE