大规模分子动力学模拟水中的泡崩:系统大小,水模型和的影响
Jingyi L Chen1, Jesse L Prelesnik1, Buyun Liang2
1Department of Chemistry and Chemical Theory Center, University of Minnesota, 207 Pleasant Street SE, Minneapolis, Minnesota 55455-0431, USA.
The Journal of chemical physics
|December 14, 2023
概括
分子动力学模拟显示了水中的泡崩. mW和TIP4P/2005模型显示动态的差异,的存在影响了崩和反弹.
科学领域:
- 计算物理学的计算物理.
- 流体动力学 流体动力学
- 材料科学 是一种材料科学.
背景情况:
- 气泡动力学在各种物理和生物过程中至关重要.
- 了解泡崩需要精确的分子层次模拟.
- 之前的研究往往缺乏足够的系统大小来获得趋同的结果.
研究的目的:
- 用分子动力学研究液态水中的泡崩.
- 分析系统大小对泡动态的影响.
- 为了比较mW和TIP4P/2005的水模型来模拟泡崩.
主要方法:
- 微佳能集团分子动力学模拟.
- 使用了mW和TIP4P/2005的水模型.
- 模拟纯水系统,盒子尺寸高达512 nm.
主要成果:
- mW模型显示了缩小单位的收行为;由于粘度更高,TIP4P/2005的动态变化较慢.
- 在mW模型中观察到界面水的极端加热,在TIP4P/2005.5中较小.
- 由于缓慢溶解,的存在导致mW模型的不完全崩和反弹.
结论:
- mW和TIP4P/2005模型之间的质量差异与粘度和表面张力有关.
- 气泡动力学与大系统的雷利-普莱塞特方程保持一致.
- 溶解和水面运动之间的时间尺度不兼容性影响了连续模型.
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