| 高温高压下水的剪切粘滞度的平衡分子动力学计算 |
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| 引用本文： | 郭永贵,张毅刚.高温高压下水的剪切粘滞度的平衡分子动力学计算[J].岩石学报,1998,14(1):1-10. |
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| 作者姓名： | 郭永贵 张毅刚 |
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| 作者单位： | 中国科学院地质研究所 |
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| 摘 要： | 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。
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| 关 键 词： | 高温高压 超临界水 剪切粘滞度 平衡分子动力学 剪切压力自相关函数 |
Equilibrium Molecular Dynamics Calculation of the Shear Viscosity of Water at High Temperatures and Pressures |
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| Guo Yonggui,and,Zhang Yigang.Equilibrium Molecular Dynamics Calculation of the Shear Viscosity of Water at High Temperatures and Pressures[J].Acta Petrologica Sinica,1998,14(1):1-10. |
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| Authors: | Guo Yonggui and Zhang Yigang |
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| Abstract: | 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. |
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| Keywords: | High temperatures and pressures Supercritical water Shear viscosity Equilibrium molecular dynamics Shear stress auto correlation function |
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