Crystal growth investigations of ice∕water interfaces from molecular dynamics simulations: Profile functions and average properties.
Crystal growth investigations of ice∕water interfaces from molecular dynamics simulations: Profile functions and average properties.
复制标题
晶体通过分子动力学模拟研究冰/水界面的生长：轮廓函数和平均特性。
DOI：
10.1063/1.3518984
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发表时间：
2011
期刊：
影响因子：
--
通讯作者：
P. Kusalik
中科院分区：
文献类型：
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作者：
M. S. G. Razul;P. Kusalik
试图模拟液态水中冰的晶体生长，并对这一过程提供一致的微观描述，一直是具有挑战性的任务。在本文中，我们采用了我们以前开发的分子动力学模拟方法来研究冰的稳态定向晶体生长/融化。具体地说，我们考察了冰Ic的(001)、(110)和(111)面以及冰的(0001)、(1010)和(1120)面的冰/水系统，其中使用了TIP4P、TIP4P-Ew和SPC/E水模型。研究了不同的生长/熔化条件(温度梯度和生长速度)对生长的影响。界面上感兴趣的属性的轮廓函数是从非平衡稳态模拟中获得的，并提供了对冰/水界面的一致描述。各晶面的宽度按表观顺序为Ic111，Ih0001<；Ih1010<；Ih1120<；Ic001<；Ic110。观察到的生长速率与实验值是一致的，并探索了可能的依赖于不同的面。对于不同的模型，用本方法得到的熔化温度与从其他工作中得到的估计值符合得很好。
Attempts to simulate crystal growth of ice from liquid water and to provide a consistent microscopic description of this process have been challenging tasks. In this paper we have adapted our previously developed molecular dynamics simulation methodology to enable the investigation of steady-state directional crystal growth∕melting of ice. Specifically, we examine ice∕water systems of the (001), (110), and (111) faces of ice Ic and the (0001), (1010), and (1120) faces of ice Ih, where the TIP4P, TIP4P-Ew, and SPC∕E water models have been utilized. The influence of different growth∕melting conditions (temperature gradients and growth velocities) is investigated. Profile functions of properties of interest across the interface are obtained from nonequilibrium steady-state simulations and provide consistent descriptions of ice∕water interfaces. The widths of the various crystallographic faces are found to increase in the apparent order Ic111, Ih0001 < Ih1010 < Ih1120 < Ic001 < Ic110. The observed growth rates were in agreement with experimental values and the possible dependence on the various faces is explored. The melting temperatures obtained with the present methodology for the different models are in good agreement with estimates from other work.
使用 H2O 的六位点电势模型进行分子动力学模拟，清楚地观察到水中冰的晶体生长。
DOI：
--
发表时间：
2004
期刊：
J.Crystal Growth 266
影响因子：
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作者：
H.Nada;J.P.van der Eerden;Y.Furukawa
通讯作者：
Y.Furukawa