Simulation of Confined Primitive Electrolytes: Application of a New Method of Summing the Coulomb Field
Technical rept. no. 4 for period ending 1 Jan 1991
MINNESOTA UNIV MINNEAPOLIS DEPT OF CHEMICAL ENGINEERING AND MATERIALS SCIENCE
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Recently, Lekner has presented a new method to sum the Coulomb forces between charged particles of a central system and its images extended periodically in 2 and 3-dimensions. In this paper we apply the new method in canonical ensemble Monte Carlo CMC simulations of the primitive electrolyte confined between two planar surfaces one is charged and the other is neutral. The anions and cations have identical size with diameter d 4.25 Angstroms and interact with a hard sphere repulsion and Coulomb interaction. In Lekners method the long-range Coulomb potential is computed from a series of Bessel functions. We have demonstrated that the series converges after about 10 terms and so is computationally simpler that the Ewald sum method. In our simulation, we obtained the density distributions and mean electrostatic potentials of the confined system for the 11 electrolyte having concentrations equal to those of 1M and 2M bulk electrolyte and having different surface charge densities. For large separation of confining walls, the canonical ensemble Monte Carlo results agree with previously reported grand canonical Monte Carlo results.
- Electricity and Magnetism