Jiaoyan Li1, Xianqiao Wang2, James D. Lee1
CMES-Computer Modeling in Engineering & Sciences, Vol.85, No.5, pp. 463-480, 2012, DOI:10.3970/cmes.2012.085.463
Abstract 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… More >
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