A velocity averaging method for bridging molecular dynamics with finite element analysis

In computational mechanics, molecular dynamics (MD) and finite element (FE) analysis are well developed and most popular on microscale and macroscale analysis, respectively. MD can very well simulate the atomistic behavior, but cannot simulate macroscale length and time due to computational limits. FE can very well simulate continuum mechanics (CM) problems, but has the limitation on the atomistic level degree of freedom. Multiscale modeling is an expedient methodology with a potential to connect different levels of modeling such as quantum mechanics, molecular dynamics, and continuum mechanics. Developing nanotechnologies require a new simulation method which has both advantages of MD and FE. This paper proposes a new multiscale modeling technique to couple MD with FE. The proposed method relies on combining velocities principle. 1D wave propagation example has been used to illustrate the challenges in coupling MD with FE and to verify the proposed velocity combination approach.