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Research on coupling strategy of hybrid atomic continuum method based on state variable coupling

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Document pages: 21 pages

Abstract: In the mixed atom continuum method, different coupling strategies have a great influence on the accuracy and convergence of the simulation results. The purpose of this study is to quantitatively study this effect and provide guidance on how to select the appropriate coupling strategy in the mixed atom continuum method. We first propose a hybrid molecular dynamics (MD -) continuum solver in lammps and openfoam. The solver exchanges state variables between atomic regions and continuum regions, and uses the suddenly started Couette flow to evaluate different configurations of coupling strategies, in order to find better configurations and provide better accuracy and efficiency. The main results are as follows: this region plays the most important role in global warmingoverlap region and the “4-layer-1” combination achieves the best precision with a fixed width of the overlap region; the data exchanging operation only needs a few sampling points closer to the occasions of interactions and decreasing the coupling exchange operations can reduce the computational load with acceptable errors; the nonperiodic boundary force model with a smoothing parameter of 0.1 and a finer parameter of 20 can not only achieve the minimum disturbance near the MD-continuum interface but also keep the simulation precision.

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