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Challenges in Atomistic-to-Continuum Coupling

机译:原子到连续体耦合的挑战

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This paper is concerned with the design, analysis, and implementation of concurrent coupling approaches where different (atomic and continuous) models are used simultaneously within a single simulation process. Thereby, several problems or pitfalls can happen, for example, the reflection of molecular movements at the "boundary" between the atomic and continuum regions which leads to an unphysical increase in energy in the atomic model. We investigate the problems with the aim of giving an introduction into this field and preventing errors for scientists starting their research towards multiscale methods.
机译:本文关注并发耦合方法的设计,分析和实现,其中在单个仿真过程中同时使用不同(原子和连续)模型。因此,可能发生一些问题或陷阱,例如,原子和连续区域之间“边界”处分子运动的反射,这导致原子模型中能量的非物理增加。我们对这些问题进行调查,目的是对该领域进行介绍,并防止科学家开始多尺度方法研究时出错。

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