Accurate estimation of transport coefficients using time correlation functions without fitting any analytic forms in equilibrium simulations

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 accurate estimation of viscosity, as an example of transport coefficients, is determined by using the Green-Kubo formula without fitting any analytic forms for the stress decay function. 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.

Automated summary

In this study, an algorithm for accurately estimating viscosity is developed using molecular dynamics simulations and the Green-Kubo formula. This algorithm can be applied to complex systems with long correlations, such as macromolecular and biological simulation systems.