Computer simulations of dynamical properties of fluids: atomistic-continuum hybrid methods

Costa Luciano T.; Ribeiro Mauro C. C.; Universidade de S?o Paulo S?o Paulo Brasil; Universidade Federal de Alfenas Alfenas Brasil

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Computer simulations of dynamical properties of fluids: atomistic-continuum hybrid methods

机译：流体动力学特性的计算机模拟：原子连续体混合方法

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Computational methods for the calculation of dynamical properties of fluids might consider the system as a continuum or as an assembly of molecules. Molecular dynamics (MD) simulation includes molecular resolution, whereas computational fluid dynamics (CFD) considers the fluid as a continuum. This work provides a review of hybrid methods MD/CFD recently proposed in the literature. Theoretical foundations, basic approaches of computational methods, and dynamical properties typically calculated by MD and CFD are first presented in order to appreciate the similarities and differences between these two methods. Then, methods for coupling MD and CFD, and applications of hybrid simulations MD/CFD, are presented.

机译：用于计算流体动力学特性的计算方法可能会将系统视为连续体或分子的集合。分子动力学（MD）模拟包括分子分辨率，而计算流体动力学（CFD）将流体视为连续体。这项工作提供了文献中最近提出的混合方法MD / CFD的综述。首先介绍了MD和CFD通常计算出的理论基础，计算方法的基本方法以及动力学特性，以了解这两种方法之间的异同。然后，介绍了耦合MD和CFD的方法，以及混合仿真MD / CFD的应用。

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《Quimica nova》 |2010年第4期|共页
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Costa Luciano T.; Ribeiro Mauro C. C.; Universidade de S?o Paulo S?o Paulo Brasil; Universidade Federal de Alfenas Alfenas Brasil;
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Computer simulations of dynamical properties of fluids: atomistic-continuum hybrid methods

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