Transport properties of bulk water at 243–550 K: a Comparative molecular dynamics simulation study using SPC/E, TIP4P, and TIP4P/2005 water models

Molecular dynamics simulations of various water models – SPC/E (extended simple point charge), TIP4P (transferable intermolecular potential 4 points), and TIP4P/2005 – have been carried out in the canonical (NVT fixed) ensemble over the range of temperatures 243–550 K with Ewald summation. The transport properties (self-diffusion coefficients D, viscosities η, and thermal conductivities λ) of SPC/E, TIP4P, and TIP4P/2005 water were evaluated at 243–550 K and compared with experimental data. The temperature dependence of transport properties of SPC/E, TIP4P and TIP4P/2005 water was discussed to determine how reliable the models are over this temperature range.

本研究采用埃瓦尔德求和法（Ewald summation），在正则（NVT固定）系综中，于243~550 K的温度区间内，针对SPC/E（extended simple point charge，扩展简单点电荷模型）、TIP4P（transferable intermolecular potential 4 points，可转移四分子间势模型）以及TIP4P/2005三种水模型开展了分子动力学模拟。本研究在243~550 K区间内计算了上述三种水模型的输运性质，包括自扩散系数D、黏度η与热导率λ，并将计算结果与实验数据进行了对比。此外，本研究还探讨了三种水模型输运性质的温度依赖性，以此研判该温度区间内各水模型的可靠性。