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首页> 外文会议>6th international conference on nanochannels, microchannels and minichannels 2008 >MOLECULAR DYNAMICS FOR FLUID MECHANICS IN ARBITRARY GEOMETRIES
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MOLECULAR DYNAMICS FOR FLUID MECHANICS IN ARBITRARY GEOMETRIES

机译：任意几何中流体力学的分子动力学

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摘要

Simulations of nanoscale systems where fluid mechanics plays an important role are required to help design and understand nano-devices and biological systems. A simulation method which hybridises molecular dynamics (MD) and continuum computational fluid dynamics (CFD) models is able to accurately represent the relevant physical phenomena and be computationally tractable.rnAn MD code has been written to perform MD simulations in systems where the geometry is described by a mesh of unstructured arbitrary polyhedral cells that have been spatially decomposed into irregular portions for parallel processing. The MD code that has been developed may be used for simulations on its own, or may serve as the MD component of a hybrid method. The code has been implemented using OpenFOAM, an open source C+ + CFD toolbox (www.openfoam.org).rnThe requirements for two key enabling components are described. 1) Parallel generation of initial configurations of molecules in arbitrary geometries. 2) Calculation of intermolec-ular pair forces, including between molecules that lie on mesh portions assigned to different, and possibly non-neighbouring processors.rnA case study of flow in a realistic nanoscale mixing channel, where the geometry is drawn and meshed in engineering CAD tools is simulated to demonstrate the capabilities of the code.
机译：需要模拟流体力学在其中发挥重要作用的纳米级系统，以帮助设计和理解纳米设备和生物系统。将分子动力学（MD）模型和连续计算流体动力学（CFD）模型混合在一起的仿真方法能够准确地表示相关的物理现象并且在计算上易于处理。rn编写了MD代码以在描述几何的系统中执行MD仿真通过非结构化的任意多面体单元的网格，这些单元已在空间上分解为不规则部分以进行并行处理。已开发的MD代码可以单独用于仿真，也可以用作混合方法的MD组件。该代码已使用OpenFOAM（开放式C ++ CFD工具箱（www.openfoam.org））实现。rn描述了两个关键启用组件的要求。 1）以任意几何形状并行生成分子的初始构型。 2）计算分子间的配对力，包括位于分配给不同处理器（可能是非相邻处理器）的网格部分上的分子之间的距离.rn以真实的纳米级混合通道中的流动为例，在工程中绘制并进行了网格划分模拟了CAD工具以演示代码的功能。

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