García Fernández Ramón, Abascal José L F, Vega Carlos
Departamento de Química Física, Facultad de Ciencias Químicas, Universidad Complutense, 28040 Madrid, Spain.
J Chem Phys. 2006 Apr 14;124(14):144506. doi: 10.1063/1.2183308.
In this work we present an implementation for the calculation of the melting point of ice I(h) from direct coexistence of the solid-liquid interface. We use molecular dynamics simulations of boxes containing liquid water and ice in contact. The implementation is based on the analysis of the evolution of the total energy along NpT simulations at different temperatures. We report the calculation of the melting point of ice I(h) at 1 bar for seven water models: SPC/E, TIP4P, TIP4P-Ew, TIP4P/ice, TIP4P/2005, TIP5P, and TIP5P-E. The results for the melting temperature from the direct coexistence simulations of this work are in agreement (within the statistical uncertainty) with those obtained previously by us from free energy calculations. By taking into account the results of this work and those of our free energy calculations, recommended values of the melting point of ice I(h) at 1 bar for the above mentioned water models are provided.
在这项工作中，我们展示了一种通过固液界面直接共存来计算冰I(h)熔点的方法。我们对包含相互接触的液态水和冰的盒子进行分子动力学模拟。该方法基于对不同温度下NpT模拟中总能量演化的分析。我们报告了七种水模型在1巴压力下冰I(h)熔点的计算结果：SPC/E、TIP4P、TIP4P-Ew、TIP4P/ice、TIP4P/2005、TIP5P和TIP5P-E。这项工作中直接共存模拟得到的熔化温度结果与我们之前通过自由能计算得到的结果一致（在统计不确定性范围内）。综合这项工作的结果以及我们自由能计算的结果，给出了上述水模型在1巴压力下冰I(h)熔点的推荐值。
