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本项工作用ＴＩＰ４Ｐ模型对水分子进行了平衡分子动力学模拟。根据Ｇｒｅｅｎ－Ｋｕｂｏ理论，计算了温度从６５２Ｋ到８１４Ｋ，密度从０．５３６０ｇ／ｃｍ３到０．８６３８ｇ／ｃｍ３六个不同温度和密度水的剪切粘滞度，并和实验值进行了对比。在所计算的温度和密度范围，平衡分子动力学计算结果与实验值的平均绝对值差别为１５％，好于使用非平衡分子动力学方法获得的粘滞度值。平衡分子动力学的方法将是获得地学中高温高压下流体输运性质的重要途径。
In this work, equilibrium molecular dynamics simulations of water molecules were performed using the TIP4P model. According to Green-Kubo theory, the shear viscosity of six different temperature and density water with temperature from 652K to 814K and density from 0.5360g / cm3 to 0.8638g / cm3 were calculated and compared with the experimental data. In the calculated temperature and density range, the average absolute value of equilibrium molecular dynamics calculated results and experimental values of 15% difference, better than the use of unbalanced molecular dynamics obtained viscosity. The method of balancing molecular dynamics will be an important way to obtain fluid transport properties under high temperature and high pressure in geosciences.