【摘要】 本文选用平衡分子动力学模拟方法,应用不同的势能模型对强极性分子水的扩散系数进行了模拟计算．结果表明,用分子动力学模拟方法计算水的扩散系数时,模拟结果对模型的选取极为敏感。在目前应用较为广泛的几种模型中以 SPCE模型较为适用,所得的扩散系数与实验值较为接近。更多还原

【Abstract】 Equilibrium Molecular Dynamics Simulation was performed for water to calculate its diffusivity by using different potential models. The results show that the potential models have great influences on the results of simulation. In addition, the diffusivities obtained by SPCE model agree well with the experimental results.更多还原