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Continuum-Particle Coupling for Polymer Simulations
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DOI：10.1021/acs.jctc.4c01332.png)
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摘要
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We report a concurrent hybrid multiscale simulation method, in which a particle domain is coupled with a surrounding continuum domain. The particle domain consists of a coarse-grained model of poly(lactic acid) and the continuum domain is treated using the finite element method. The coarse-grained model is derived from an atomistic model, using the iterative Boltzmann inversion scheme. The particle- and the finite element-domains overlap in a bridging domain through anchor points. In this coupling, the information passes back and forth between the high- and the low-resolution domains, effectively bridging the gap between the nano and macro-scales. This scheme is employed to simulate the coupled particle-continuum domains under both stochastic and semistochastic boundary conditions. While the anchor points keep the volume of the particle domain fixed in the former case, there is no anchor point in the planes normal to the periodic direction, in the latter case. The stress-strain behavior of polymer under both stochastic and semistochastic boundary conditions is investigated and the results are compared with those calculated from pure finite element reference simulations. Furthermore, the stress-strain relationship for the coupled system under the semistochastic boundary conditions is examined under plane stress and plane strain conditions, and the results are compared with those of pure finite element reference simulations. The hybrid particle-continuum method reproduces the pure finite element simulation results well.
Keyword:
MOLECULAR-DYNAMICS
MODEL
期刊
IF:
5.5
论文数:
1.1W
被引数:
5.4W
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