Equilibrium Molecular Dynamics Calculation of the Shear Viscosity of Water at High Temperatures and Pressures
高温高压下水的剪切粘滞度的平衡分子动力学计算

This study presents an equilibrium molecular dynamics simulation of water molecules using the TIP4P model The shear viscosity in the temperature range of 652 to 814K and in the density range of 0 5360 to 0 8638g/cm 3 are calculated using Green Kubo formula and compared with available experimental data. The averaged absolute difference between simulated results and experimental data is 15%, which is better than the case using non equilibrium molecular dynamics. The equilibrium molecular dynamics simulation will be an important way to obtain transport properties of fluids in many geological processes at high temperatures and pressures.