Addressing Surface Effects at the Particle-Continuum Interface in a Molecular Dynamics and Finite Elements Coupled Multiscale Simulation Technique

Atomistic-to-continuum coupling methods are used to unravel molecular mechanisms of polymers and polymer composites. These multiscale techniques advantageously combine the computational efficiency of continuum approaches while keeping the accuracy of particle-based methods. The Capriccio method [Pfaller et al.