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Transient-time correlation function applied to mixed shear and elongational flows

机译:瞬态时间相关函数应用于混合剪切流和伸长流

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摘要

The transient-time correlation function (TTCF) method is used to calculate the nonlinear response of a homogeneous atomic fluid close to equilibrium. The TTCF response of the pressure tensor subjected to a time-independent planar mixed flow of shear and elongation is compared to directly averaged non-equilibrium molecular dynamics (NEMD) simulations. We discuss the consequence of noise in simulations with a small rate of deformation. The generalized viscosity for planar mixed flow is also calculated with TTCF. We find that for small rates of deformation, TTCF is far more efficient than direct averages of NEMD simulations. Therefore, TTCF can be applied to fluids with deformation rates which are much smaller than those commonly used in NEMD simulations. Ultimately, TTCF applied to molecular systems is amenable to direct comparison between NEMD simulations and experiments and so in principle can be used to study the rheology of polymer melts in industrial processes.
机译:瞬态时间相关函数(TTCF)方法用于计算接近平衡的均质原子流体的非线性响应。将压力张量的TTCF响应经历了与时间和剪切无关的平面混合流动,将其与直接平均的非平衡分子动力学(NEMD)模拟进行了比较。我们讨论了在小变形率的模拟中噪声的后果。平面混合流的广义粘度也用TTCF计算。我们发现,对于较小的变形率,TTCF比NEMD模拟的直接平均值有效得多。因此,TTCF可以应用于变形率远小于NEMD模拟中通常使用的变形率的流体。最终,应用于分子系统的TTCF可以直接在NEMD模拟和实验之间进行比较,因此原则上可以用于研究工业过程中聚合物熔体的流变性。

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