A Comparative Study of TIP4P-2005, SPC/E, SPC, and TIP3P-Ew Models for Predicting Water Transport Coefficients Using EMD and NEMD Simulations

摘要

Paying attention to transport phenomena in fluids has always been an integral part in designing chemical processes and water has always been a major part of scientific researches. In this study, the self-diffusion coefficient, shear viscosity and thermal conductivity of water at 298.15 K and 1 atm pressure were predicted and compared using four models of TIP3P-Ew, SPC, SPC/E and TIP4P-2005 by equilibrium and non-equilibrium molecular dynamics (NEMD) simulations. To predict the self-diffusion coefficient and shear viscosity, two equilibrium methods of Green-Kubo and Einstein were applied and there was approximately no difference between the results of these methods. Among the studied models, the results of TIP4P-2005 had the highest consistency with experimental data. To predict the thermal conductivity, Green-Kubo and NEMD methods were employed. The NEMD was a far more accurate and better method than Green-Kubo method and the results of TIP3P-Ew model had the highest agreement with the experimental data.