论文标题
水模型的热力学，动力学和介电特性的温度依赖性
Temperature Dependence of Thermodynamic, Dynamical and Dielectric Properties of Water Models
论文作者
论文摘要
我们研究了热力学（密度，同类热容量），动力学（自扩散系数，剪切粘度）和多种水模型的介电性能的温度依赖性，常见的TIP3P水模型，已建立良好的4点水域pip4p-2005，以及最近开发的4点水型tip4p-dip4p-d。我们关注计算生物物理和软物质领域的兴趣温度范围（280-350 K）。与实验数据相比，与实验数据相比，与实验数据相比，应对更现代的参数化的使用极大地表明，与更传统的TIP3P相比，在生物分子系统中建模温度依赖性现象相比，使用更现代的参数化。
We investigate the temperature dependence of thermodynamic (density, isobaric heat capacity), dynamical (self-diffusion coefficient, shear viscosity), and dielectric properties of several water models, the commonly employed TIP3P water model, well-established 4-point water model TIP4P-2005, and recently developed 4-point water model TIP4P-D. We focus on the temperature range of interest for the field of computational biophysics and soft matter (280-350 K). The 4-point water models lead to a spectacularly improved agreement with experimental data, strongly suggesting that the use of more modern parametrizations should be favored compared to the more traditional TIP3P for modeling temperature-dependent phenomena in biomolecular systems.
