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Multiple Time Scale Algorithm for Multiscale Material Modeling

Jiaoyan Li1, Xianqiao Wang2, James D. Lee1
The George Washington University, Washington, DC 20052
University of Georgia, Athens, GA 30602

Computer Modeling in Engineering & Sciences 2012, 85(5), 463-480.


This paper presents a novel multiple time scale algorithm integrated with the concurrent atomic/atom-based continuum modeling, which involves molecular dynamic (MD) simulation and coarse-grained molecular dynamic (CG-MD) simulation. To capture the key features of the solution region while still considering the computational efficiency, we decompose it into two sub-regions in space and utilize the central difference method with different time steps for different sub-regions to march on in time. Usually, the solution region contains a critical field and a non-critical far field. For the critical field (named atomic region) modeled by MD simulation, a relatively small time step is used to update the solutions; for the far field (named atom-based continuum region) modeled by CG-MD simulation, we adopt a relatively large time step to reduce the computational efforts and thereby it leads to an acceleration of such simulations. Here, we solve a wave propagation problem to demonstrate the capability and feasibility of this algorithm. The results show that the wave can propagate across the interface between atomic region and atom-based continuum region smoothly without inducing any spurious wave reflection. Also, the effects of nonlocality and nonlinearity, introduced unintentionally by the interatomic potential, will be discussed.


Multiple time scale algorithm, Multiple length scale modeling, Molecular dynamic simulation, Wave propagation, Nonlocality and nonlinearity

Cite This Article

Li, J., Wang, X., Lee, J. D. (2012). Multiple Time Scale Algorithm for Multiscale Material Modeling. CMES-Computer Modeling in Engineering & Sciences, 85(5), 463–480.

This work is licensed under a Creative Commons Attribution 4.0 International License , which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.
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