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基于平衡分子动力学(EMD)模拟方法,对Lees-Edwards周期性边界条件作一修正并成功地应用其形成具有高恒定剪切率的Couette流动,最后通过Green-Kubo公式计算得到了剪切流下液氩流体的热导率。计算结果,表明在剪切流下液氩流体的热导率仍然表现为各向同性,同时还发现流动方向的热导率不随流动剪切率的增加而发生变化,并且该值跟静态下液氩的热导率(λ=0.132 Wm~(-1)K~(-1))基本一致。

In this paper,Lees-Edwards periodic boundary condition is modified and successfully applied to form a stable high-shear-rate Couette flow.Thermal conductivity of liquid argon under shear flow is calculated with Green-Kubo formula by equilibrium molecular dynamics(EMD) simulation.The results show that the thermal conductivity is isotropic also in the presence of shear flow.In addition,the thermal conductivity in the flow direction does not vary with the shear rate and the constant value agrees well with the static thermal conductivityλ=0.132 Wm~(-1)K~(-1).

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