Hybrid molecular-continuum fluid models: implementation within a general coupling framework
Hybrid molecular-continuum fluid models: implementation within a general coupling framework
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混合分子连续流体模型：在通用耦合框架内实现
DOI：
10.1098/rsta.2005.1623
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发表时间：
2005
期刊：
影响因子：
--
通讯作者：
R. Ford
中科院分区：
文献类型：
--
作者：
R. Delgado;P. Coveney;G. Riley;R. Ford
在过去的三年里，我们一直在开发一种新的方法来建模和模拟复杂的流体。这种方法是基于一个多尺度的混合方案，其中两个或多个连续的子域动态耦合在一起。一个子域是由分子动力学描述，而另一个是由连续流体动力学描述;这种耦合模型是相当重要的流体动力学问题的研究，其中只有一个受限制的方面需要一个完整的分子表示。我们的模型是一组通用的耦合模型，其算法结构提出了有趣的机会，部署在一系列的架构，包括计算网格的代表。在这里，我们描述了我们的HybridMD代码的耦合框架，促进灵活的部署在这样的架构内的实现。
Over the past three years we have been developing a new approach for the modelling and simulation of complex fluids. This approach is based on a multiscale hybrid scheme, in which two or more contiguous subdomains are dynamically coupled together. One subdomain is described by molecular dynamics while the other is described by continuum fluid dynamics; such coupled models are of considerable importance for the study of fluid dynamics problems in which only a restricted aspect requires a fully molecular representation. Our model is representative of the generic set of coupled models whose algorithmic structure presents interesting opportunities for deployment on a range of architectures including computational grids. Here we describe the implementation of our HybridMD code within a coupling framework that facilitates flexible deployment on such architectures.