A Thermostat-Consistent Fully Coupled Molecular Dynamics-Generalized Fluctuating Hydrodynamics Model
A Thermostat-Consistent Fully Coupled Molecular Dynamics-Generalized Fluctuating Hydrodynamics Model
复制标题
恒温一致的全耦合分子动力学广义脉动流体动力学模型
DOI：
10.1002/adts.202000209
复制
发表时间：
2020
影响因子：
3.3
通讯作者：
Liu X
中科院分区：
文献类型：
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作者：
Liu X
先前开发的用于同时耦合相同化学物质的原子和连续流体动力学表示的多尺度方法被扩展为在模型中始终包含Langevin型恒温器方程。这不仅可以保持基于两相流模拟建模框架的质量和动量守恒定律，还可以在混合模型的纯原子区域中捕获正确的局部波动和温度。本文给出了SPC/E水平衡等温涨落试验问题的数值结果。使用本地恒温器方程调整的多分辨率模型，准确地捕捉在混合模拟域的原子部分的局部水密度的优点进行了讨论。与GROMACS中的参考纯全原子分子动力学模拟的比较表明，根据模拟域的大小，建议的混合模型快5-20倍。
The previously developed multiscale method for concurrently coupling atomistic and continuum hydrodynamic representations of the same chemical substance is extended to consistently incorporate the Langevin‐type thermostat equations in the model. This allows not only to preserve the mass and momentum conservation laws based on the two‐phase flow analogy modeling framework but also to capture the correct local fluctuations and temperature in the pure atomistic region of the hybrid model. Numerical results for the test problem of equilibrium isothermal fluctuations of SPC/E water are presented. Advantages of using local thermostat equations adjusted for the multiresolution model for accurately capturing of the local water density in the atomistic part of the hybrid simulation domain are discussed. Comparisons with the reference pure all‐atom molecular dynamics simulations in GROMACS show that the suggested hybrid models are by a factor of 5–20 faster depending on the simulation domain size.