The influence of thermostats and manostats on reverse nonequilibrium molecular dynamics calculations of fluid viscosities.
The influence of thermostats and manostats on reverse nonequilibrium molecular dynamics calculations of fluid viscosities.
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DOI：
10.1063/1.2943312
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发表时间：
2008-07
期刊：
影响因子：
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通讯作者：
T. Müller;M. Al-Samman;F. Müller-Plathe
中科院分区：
文献类型：
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作者：
T. Müller;M. Al-Samman;F. Müller-Plathe
利用反向非平衡分子动力学方法计算了Lennard-Jones液体的剪切粘度，并将其推广到在定粒子数、定体积和定压力下使用Berendsen恒温器和Berendsen恒压恒温器进行模拟。使用额外的系统，如水和己烷，我们还报告的性能与静电和非平凡的分子内相互作用的系统的剪切粘度计算时，一个恒压。我们比较了剪切粘度的模拟使用无耦合，只有温度耦合，温度和压力耦合和表征差异，观察。从这个，我们推导出的指导方针，何时以及如何在反向非平衡态模拟中可以有效地应用。
Reverse nonequilibrium molecular dynamics to calculate the shear viscosity of Lennard-Jones liquids was extended to simulations at constant number of particles, constant volume, and constant pressure using a Berendsen thermostat and a Berendsen manostat. Using additional systems such as water and hexane, we also report on the performance of shear viscosity calculations of systems with electrostatic and nontrivial intramolecular interactions when a manostat is applied. We compare the shear viscosities of simulations using no coupling, only temperature coupling, and temperature and pressure coupling and characterize discrepancies, where observed. From this, we deduce guidelines for when and how manostats can be usefully applied in reverse nonequilibrium simulations.