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介观溶剂模拟:三维流动的多粒子碰撞动力学

Mesoscopic solvent simulations: multiparticle-collision dynamics of three-dimensional flows.

作者信息

Allahyarov E, Gompper G

机构信息

Institut für Festkörperforschung, Forschungszentrum Jülich, D-52425 Jülich, Germany.

出版信息

Phys Rev E Stat Nonlin Soft Matter Phys. 2002 Sep;66(3 Pt 2B):036702. doi: 10.1103/PhysRevE.66.036702. Epub 2002 Sep 11.

DOI:10.1103/PhysRevE.66.036702
PMID:12366293
Abstract

A recently developed mesoscopic solvent model with multiparticle-collision dynamics is applied to three-dimensional solvent flows in a channel with and without a spherical obstacle. The advantage of a gravitationally driven flow of the solvent over the flow induced by a pressure gradient in the calculation of the solvent viscosity is demonstrated. Three different algorithms for stochastic collision steps are investigated and compared. In particular, we have examined an alternative algorithm with relative velocities drawn from a Maxwell-Boltzmann distribution at each collision step. This algorithm increases the numerical efficiency of the mesoscopic model for solvent flows with low and intermediate Reynolds numbers. Our simulation results for the recirculation length of stationary vortices behind a spherical obstacle are in good agreement with the previous experimental measurements.

摘要

一种最近开发的具有多粒子碰撞动力学的介观溶剂模型被应用于有和没有球形障碍物的通道中的三维溶剂流。展示了在计算溶剂粘度时,重力驱动的溶剂流相对于压力梯度诱导的流的优势。研究并比较了三种不同的随机碰撞步骤算法。特别地,我们研究了一种替代算法,即在每个碰撞步骤从麦克斯韦 - 玻尔兹曼分布中抽取相对速度。该算法提高了介观模型对低和中等雷诺数溶剂流的数值效率。我们对球形障碍物后方静止涡旋的再循环长度的模拟结果与先前的实验测量结果吻合良好。

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