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本文采用有限容积法(FVM)-分子动力学(MD)耦合算法,模拟研究了碳纳米管绕流现象。在液体流动方向和垂直于流动的方向同时用非周期性边界条件处理,相比于传统的周期性边界条件,更准确地描述了液体流动。耦合方法与纯MD方法进行比较的结果显示耦合方法不但可以节省计算时间,而且在保证精确刻画局部微观细节的前提下,能更加准确地描述流体的速度场。
In this paper, finite volume method (FVM) -molecular dynamics (MD) coupling algorithm was used to simulate the flow around carbon nanotubes. The treatment of aperiodic boundary conditions both in the liquid flow direction and in the direction perpendicular to the flow direction, more accurately describes the liquid flow than the conventional periodic boundary conditions. The results of coupling method and pure MD method show that the coupling method can not only save calculation time, but also describe the velocity field of fluid more precisely under the premise of ensuring that the local micro detail is accurately described.