Prediction for Fluid’s Transport Coefficients due to Pressure Results with MDS under Periodic Boundary Conditions

Abstract

Periodic boundary conditions are usually used to calculate the transport coefficients for equilibrium state molecular dynamics simulation, among which pressure is a basic and crucial parameter. Aiming at the rationality and stability of the pressure calculation results for periodic boundary conditions, the Virial formula is thought over from derivation process, and simulation factors affecting the pressure results are analyzed with a mass of data. Basing on the pressure control method, the zero shear viscosity simulation conditions are deduced and the reasonable results are obtained to verify the feasibility of pressure calculation in turn, it will be a useful reference for transport coefficients simulation as the pressure and zero shear viscosity simulation under periodic boundary.