一种用于各种替代盒子几何形状的OrthoBoXY方法
Johanna Busch1, Dietmar Paschek1
1Institut für Chemie, Abteilung Physikalische und Theoretische Chemie, Universität Rostock, Albert-Einstein-Straße 27, D-18059 Rostock, Germany. dietmar.paschek@uni-rostock.de.
Physical chemistry chemical physics : PCCP
|December 12, 2023
概括
这项研究将OrthoBoXY方法用于分子动力学模拟的概括. 它表明,特定的正方形盒比率可以产生系统大小独立的扩散系数和粘度,从而提高模拟精度.
科学领域:
- 计算物理学的计算物理.
- 化学物理 化学物理
- 材料科学 是一种材料科学.
背景情况:
- 分子动力学 (MD) 模拟对于理解流体特性至关重要.
- 精确确定自我扩散系数和剪切粘度至关重要.
- 在MD中定期的边界条件可以引入系统大小依赖.
研究的目的:
- 为了将OrthoBoXY方法对任何形状的正方形MD盒进行概括.
- 调查盒子几何学对扩散和粘度的统计不确定性的影响.
- 为了确定新的盒子长度比率用于系统大小独立的属性计算.
主要方法:
- 使用 1536 TIP4P/2005 水分子进行 NVT 和 NpT 模拟.
- 采用有变异的盒长度比率的正方形周期边界条件.
- 分析了自扩散系数 (D) 和剪切粘度 (η) 的系统大小依赖.
主要成果:
- 一个概括的OrthoBoXY方法是为任意的正方形盒子呈现的.
- 确定了特定的盒子长度比率,可以产生独立于系统大小的自我扩散系数 (D0).
- 测量了盒子形状对D0和η的统计不确定性的影响.
结论:
- 该OrthoBoXY方法可以有效地应用于各种正方形盒子形状.
- 优化的盒子几何形状提高了计算自扩散和粘度的准确性.
- 新的"神奇"盒子比率允许直接计算D0从D在x方向.
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