Applying electric field to charged and polar particles between metallic plates: Extension of the Ewald method

Abstract

We develop an efficient Ewald method of molecular dynamics simulation for calculating the electrostatic interactions among charged and polar particles between parallel metallic plates, where we may apply an electric field with an arbitrary size. We use the fact that the potential from the surface charges is equivalent to the sum of those from image charges and dipoles located outside the cell. We present simulation results on boundary effects of charged and polar fluids, formation of ionic crystals, and formation of dipole chains, where the applied field and the image interaction are crucial. For polar fluids, we find a large deviation of the classical Lorentz-field relation between the local field and the applied field due to pair correlations along the applied field. As general aspects, we clarify the difference between the potential-fixed and the charge-fixed boundary conditions and examine the relationship between the discrete particle description and the continuum electrostatics.

16 pages, 13 figures. To appear in J. Chem. Phys

References in corpus (2)

• Surface tension of electrolytes: Hydrophilic and hydrophobic ions near an interface
• Molecular dynamics simulation of orientational glass formation in anisotropic particle systems in three dimensions

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