Electrostatic interactions in dissipative particle dynamics-Ewald-like formalism, error analysis, and pressure computation.

Abstract

An accurate time evolution of charged species having exponentially smeared out charge density (Slater type charge distribution) in dissipative particle dynamic (DPD) simulations necessitates the optimal choice of the Ewald splitting parameter (α), charge smearing length (λ), and real space cutoff (c) when the Ewald summation or its variant such as particle-particle particle-mesh or particle-mesh Ewald is employed for long range electrostatics. The present article offers the error estimates in the electrostatic energy and the force as a function of α and β(1/λ) on account of spherical truncation c in real space. These error estimate formulae are validated by our DPD simulation results. We also give here an Ewald-like derivation for electrostatic energy and force for the Slater type charge density. A quick estimate of the electrostatic pressure without the use of the tedious expression which involves three dimensional Fourier transforms is also presented, and its range of validity is discussed. The basis for the proposed formula for pressure is the fact that the minimum-image truncation in many cases allows one to compute the thermodynamic quantities with reasonable accuracy.