Mechanical characterization of nanomolding process using coarse particle dynamics

A coarse particle method for coupling continuum and molecular models is described. In this method, the continuum model was assumed to be in a lattice form and the interaction parameters were provided. Coarse particles can be applied in non-characteristic areas or in regions far away from large deformations, thus highly improving the efficiency. Defining a critical strain for different lattice sizes makes lattice refinement easier. In the thermal equilibrium case, the efficiency exceeded 100 times that of a classical molecular dynamics (MD) simulation with great numerical precision. To test the connection at the molecular/continuum interface, a large deformation case was studied in the nanomolding process. Only a slight deviation was found when the results were compared with the MD simulation. The effects of mold size, filling density, and contact angle decreased slightly when the mold width was increased.