Equilibrium Structure of Electrolyte calculated using Equilibrium Monte Carlo, Molecular Dynamics and Boltzmann Transport Monte Carlo Simulations

摘要

The pair correlation function is a measure of the microscopic structure of matter. Thermodynamic quantities that depend on the pair potential can be directly extracted from the pair correlation function, thus it provides suitable benchmark calculation for validating molecular scale simulations. Here we simulate simple homogeneous equilibrium electrolytes at concentrations of physiological interest using three quite different simulation methodologies ― Equilibrium Monte Carlo (EMC), Molecular Dynamics (MD), and Boltzmann Transport Monte Carlo (BTMC). Ion-ion pair correlation functions computed for both monovalent and divalent electrolytes compare very well between the three different methodologies.