SPC/E和TIP4P-Ew水模型的微观结构和密度异常的温度依赖性。分子动力学模拟结果
Temperature dependence of the microscopic structure and density anomaly of the SPC/E and TIP4P-Ew water models. Molecular dynamics simulation results
摘要：
用定压分子动力学模拟研究了SPC/E和TIP 4P-Ew水模型微观结构的温度变化趋势，包括对分布函数、配位数、平均氢键数、单分子成键态分布和分子角分布.的结构的演变是把对应的水密度的依赖性的高温下的温度区域的系统变得过冷。结果表明，三个和四个键的分子的分数决定了这两种模型的最大密度。此外，得到并分析了介电常数的温度依赖性。
英文摘要：
We have investigated temperature trends of the microscopic structure of the SPC/E and TIP4P-Ew water models in terms of the pair distribution functions, coordination numbers, the average number of hydrogen bonds, the distribution of bonding states of a single molecule as well as the angular distribution of molecules by using the constant pressure molecular dynamics simulations. The evolution of the structure is put in correspondence with the dependence of water density on high temperatures down to the region of temperatures where the system becomes supercooled. It is shown that the fraction of molecules with three and four bonds determine the maximum density for both models. Moreover, the temperature dependence of the dielectric constant is obtained and analyzed.
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