Accurate Estimation of Transport Coefficients Using Model-free Time Correlation Functions in Equilibrium Simulations

Abstract

Transport coefficients, such as the diffusion coefficient and shear viscosity, are important material properties that are calculated in computer simulations. In this study, the criterion for the best estimation of viscosity, as an example of transport coefficients, is determined by using the Green-Kubo formula without any artificial models. The related algorithm is given by the estimation of the viscosities of polyethylene oxide solutions by using a molecular dynamics simulation for testing. The algorithm can be used in the simulations of complex systems with a long tail of correlations typically found in macromolecular and biological simulation systems.