Best Practices for Computing Transport Properties 1. Self-Diffusivity and Viscosity from Equilibrium Molecular Dynamics [Article v1.0]

Abstract

1Department of Chemical and Biomolecular Engineering, The University of Notre Dame; 2Thermodynamics Research Center, National Institute of Standards and Technology; 3Chemical Engineering Department, Brigham Young University; 4Laboratory of Computational Biology, National Heart Lung and Blood Institute, National Institutes of Health; 5Department of Chemical and Biomolecular Engineering, The University of Akron