Coupled Molecular Dynamics and Finite Element Method: simulations of kinetics induced by field mediated interaction

A computational approach coupling Molecular Dynamics (MD)-Finite Element Method (FEM) techniques is here proposed for the theoretical study of the dynamics of particles subjected to the electromechanical forces. The system consists in spherical particles (modeled as micrometric rigid bodies with proper densities and dielectric functions) suspended in a colloidal solution which flows in a microfluidic channel in the presence of a generic non-uniform variable electric field, generated by electrodes. The particles are subjected to external forces (e.g. drag or gravity) which satisfy the particle-like formulation, typical of the MD approach, and to electromechanical force which in turn needs, during the equation of the motion integration, the self-consistent solutions in three dimensions of correct continuum field equation. In the MD-FEM method used in this work, Finite Element Method is applied to solve the continuum field equation and MD technique is applied to the stepwise explicit integration of equation of the motion. Our work shows the potential of coupled MD-FEM for the study of electromechanical particles and opens the double perspective to use a) MD away from the field of the atomistic simulation and b) the continuum/particle approach to another case where the conventional forces’ evaluation method used in MD is not applicable.