Abstract

Paying attention to transport phenomena in fluids has always been an integral part in designing chemical processes and water has always been a major part of scientific researches. In this study, the self-diffusion coefficient, shear viscosity and thermal conductivity of water at 298.15 K and 1 atm pressure were predicted and compared using four models of TIP3P-Ew, SPC, SPC/E and TIP4P-2005 by equilibrium and non-equilibrium molecular dynamics (NEMD) simulations. To predict the self-diffusion coefficient and shear viscosity, two equilibrium methods of Green-Kubo and Einstein were applied and there was approximately no difference between the results of these methods. Among the studied models, the results of TIP4P-2005 had the highest consistency with experimental data. To predict the thermal conductivity, Green-Kubo and NEMD methods were employed. The NEMD was a far more accurate and better method than Green-Kubo method and the results of TIP3P-Ew model had the highest agreement with the experimental data.

中文翻译：

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使用 EMD 和 NEMD 模拟预测水运系数的 TIP4P-2005、SPC/E、SPC 和 TIP3P-Ew 模型的比较研究

摘要

关注流体中的传输现象一直是设计化学过程不可或缺的一部分，而水一直是科学研究的主要部分。在这项研究中，使用 TIP3P-Ew、SPC、SPC/E 和 TIP4P-2005 四种模型通过平衡和非平衡预测和比较水在 298.15 K 和 1 个大气压下的自扩散系数、剪切粘度和导热系数。平衡分子动力学 (NEMD) 模拟。为了预测自扩散系数和剪切粘度，应用了Green-Kubo和Einstein两种平衡方法，这些方法的结果几乎没有差异。在所研究的模型中，TIP4P-2005的结果与实验数据的一致性最高。为了预测热导率，采用了 Green-Kubo 和 NEMD 方法。