A Monte Carlo simulation of water molecules near a charged wall

A Monte Carlo simulation of liquid water near a charged wall has been carried out for different values of the surface charge density. The surface excess of electric potential as a function of charge density has been determined from the polarization profiles. The differential capacity of the simulated system is compared with the differential capacity of the mercury/water interface.

[1]  J. Valleau,et al.  Water‐like particles at surfaces. II. In a double layer and at a metallic surface , 1987 .

[2]  D. Grahame.  Capacity of the Electrical Double Layer between Mercury and Aqueous Sodium Fluoride. II. Effect of Temperature and Concentration , 1957 .

[3]  D. Henderson,et al.  A simple theory of the electric double layer including solvent effects , 1982 .

[4]  D. Henderson,et al.  Mixtures of hard ions and dipoles against a charged wall: The Ornstein–Zernike equation, some exact results, and the mean spherical approximation , 1981 .

[5]  Martin Neumann,et al.  Dielectric relaxation in water. Computer simulations with the TIP4P potential , 1986 .

[6]  M. Carlà,et al.  Interfacial tension at the polarized Hg/H2O interface , 1986 .

[7]  D. Henderson,et al.  New models for the structure of the electrochemical interface , 1986 .

[8]  S. Clark,et al.  The structure of water at a neutral interface , 1986 .

[9]  D. Chan,et al.  The structure of electrolytes at charged surfaces: Ion–dipole mixtures , 1980 .

[10]  G. Aloisi,et al.  The surface excess of electric polarization at electrified interphases , 1988 .

[11]  S. Trasatti.  Effect of the nature of the supporting electrolyte on the thermodynamic analysis of the adsorption of organic substances on mercury. Adsorption of ethylene glycol from 0.1 M aqueous solutions of halides , 1970 .

[12]  P. P. Ewald.  Die Berechnung optischer und elektrostatischer Gitterpotentiale , 1921 .

[13]  G. Torrie,et al.  Molecular solvent model for an electrical double layer: Reference hypernetted‐chain (RHNC) results for solvent structure at a charged surface , 1988 .

[14]  J. Valleau,et al.  Water‐like particles at surfaces. I. The uncharged, unpolarized surface , 1987 .

[15]  A. F. Silva.  Trends in interfacial electrochemistry , 1986 .

[16]  J. Andrew McCammon,et al.  The structure of liquid water at an extended hydrophobic surface , 1984 .

[17]  W. L. Jorgensen,et al.  Comparison of simple potential functions for simulating liquid water , 1983 .

[18]  J. P. Valleau,et al.  Electrical double layers. I. Monte Carlo study of a uniformly charged surface , 1980 .