关键词: 守恒重映, 多尺度模拟, 有限元方法, 分子动力学计算

Abstract: A conservative remapping algorithm based on donor-cell method for multiscale dynamic simulation is proposed which couples micro molecular dynamics (MD) simulation with macro finite element (FE) method. Since physical quantities are obtained with integral reconstruction from information of FE nodes and their underlying MD atoms, the algorithm can be applied to both structured and unstructured meshes. An auxiliary mesh is introduced for vertex-centered unknowns. Accuracy and efficiency of the method are validated with numerical experiments.

Key words: conservative remapping, multiscale dynamic simulation, finite element method, MD computation