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超高压水的分子动力学模拟

DOI: 10.11858/gywlxb.2009.04.012, PP. 310-314

Keywords: 分子动力学,超高压,

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Abstract:

采用平衡分子动力学(EMD)方法,模拟研究了温度范围为243~348K、压强范围为0.1~400MPa条件下水的热力学性质、结构和动力学性质,模拟结果与实验值吻合较好。模拟结果表明,随着压强的增大,水分子间的氢键作用增强,扩散系数减小;随着温度的升高,水分子间的氢键作用减弱,有序程度下降,扩散系数增大。但在过冷水中,扩散系数随压强的增大有增加的趋势。

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