Molecular dynamic study of shear viscosity for different water models

Shear viscosity for liquid water were determined by equilibrium molecular dynamics with the GreenKubo method. Molecular dynamics (MD) simulations are carried out on a system of rigid and flexible water molecules at a series of temperatures between273 and 370 K. Collective transport coefficients, such as shear viscosities are calculated, and their behavior is systematically investigated as a function of flexibility and temperature. It is found that by including the intramolecular terms in the potential the calculated viscosity values are in overall much better agreement, compared to earlier and recent available experimental data, than those obtained with the rigid SPC/E model. To our knowledge the present study constitutes the first compendium of results on viscosities for pure liquid water, including flexible and rigid models, that has been assembled.

کلیدواژه ها:

Molecular dynamics simulations ، Green–Kubo ، Lennard–Jones ، Liquid water models ، Viscosity calculations