Dataset of "Molecular dynamics of evaporative cooling of water clusters"

The cooling of water clusters through evaporation into a vacuum is studied using classical molecular dynamics with the SPC water model, and the results are compared with semimacroscopic theory. A model based on the Hertz–Knudsen equation underestimates the cooling rates. A modified approach, which accounts for the Kelvin equation, provides better results. While the rotational temperature of the clusters is in equilibrium with their internal temperature, the translational temperature of the clusters “as individual particles” remains unchanged.

本研究采用经典分子动力学（classical molecular dynamics）方法结合SPC水模型（SPC water model），对水团簇通过向真空蒸发实现冷却的过程展开探究，并将模拟结果与半宏观理论（semimacroscopic theory）进行对比。基于赫兹-努森方程（Hertz–Knudsen equation）的模型低估了冷却速率；而引入开尔文方程（Kelvin equation）的改进方法则可获得更贴合实际的结果。尽管团簇的转动温度与其内部温度处于热平衡状态，但将团簇视为独立个体粒子时的平动温度始终保持不变。