The 4th International Conference on Matter and Radiation at Extremes (ICMRE 2019)

311 / 2019-02-25 09:20:29

Seamless Coupling of Molecular Dynamics and Material Point Method for Multiscale Simulation

Multiscale; Seamless coupling; Molecular dynamics; Material point method

Plenary track > High Pressure Physics and Materials Science

Multiscale methods have been attracting great attention owing to their promising nature connecting various spatial and temporal scales. A concurrent multiscale method coupling molecular dynamics (MD) and continuum-based material point method (MPM) is proposed. The coupling from atomic scale to continuum is realized by introducing a set of background mesh and mapping- interpolation process, which is straightforward and concise. A transition scheme based on frequency decomposition is adopted to suppress the phonon reflection at fine/coarse region interface. Also, a multiple-time-step scheme is adopted for high efficiency. Numerical examples validate the proposed method, and the results show nice accuracy. The computational cost is greatly saved compared to pure MD computation. These examples also show the capability and convenience of proposed method for dealing with larger problems in spatial and temporal scales than MD simulations.