Examining different NEMD methods in simulating nanoscale fluid at high shear rates
Examining different NEMD methods in simulating nanoscale fluid at high shear rates
复制标题
检查在高剪切速率下模拟纳米级流体的不同 NEMD 方法
DOI：
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发表时间：
2010
期刊：
影响因子：
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通讯作者：
Lu Zhang
中科院分区：
文献类型：
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作者：
X. Yong;Lu Zhang
在本文中，一个简单的流体的非牛顿行为模拟通过三种不同的非平衡分子动力学（NEMD）算法：边界驱动剪切;均匀剪切;和反向NEMD（RNEMD）。每种方法的优点和缺点进行了讨论，并比较结果。结果发现，可访问的剪切速率是非常有限的，当使用边界驱动剪切和RNEMD，而均匀剪切是能够施加一个显着更高的剪切速率。然而，边界驱动剪切再现流变实验设置和RNEMD产生更好的统计计算的属性。材料功能，速度分布，和微观结构的流体进行检查和流体结构的形成阐明。均匀剪切被证明是最合适的NEMD方法来模拟强剪切下的流体，与最少的限制。
In this paper, the non-Newtonian behaviour of a simple fluid is simulated via three different non-equilibrium molecular dynamics (NEMD) algorithms: boundary-driven shear; homogeneous shear; and reverse-NEMD (RNEMD). The pros and cons of each approach are discussed and results are compared. It is found that the accessible shear rate is very limited when using boundary-driven shear and RNEMD, whereas homogeneous shear is capable of imposing a substantially higher shear rate. However, the boundary-driven shear reproduces rheological experiment setups and the RNEMD yields much better statistically calculated properties. The material functions, velocity profiles, and microstructures of the fluid are examined and the formations of fluid structures are elucidated. The homogeneous shear is shown to be the most appropriate NEMD method to simulate fluids under strong shear, with the smallest number of limitations.