Accelerating molecular dynamics simulations by a hybrid molecular dynamics-continuum mechanical approach

Abstract

ABSTRACT In this contribution, molecular dynamics (MD) simulations in combination with continuum mechanical (CM) approaches are performed to investigate particle movements under uniaxial deformations of an amorphous polymer at particle resolution. A coarse-grained (CG) model of atactic polystyrene is used as an exemplary model system. We propose a hybrid molecular dynamics-continuum mechanical (MD-CM) approach to simulate the deformation behavior of the polymer. As a reference, purely molecular dynamics systems are used. The methods are compared with regard to the local displacement of the particles and the global stress-strain behavior of the overall system. The good reproducibility of the system’s mechanical behavior with the hybrid molecular dynamics-continuum mechanical method is shown. Furthermore, it is demonstrated that CPU time can be significantly reduced with the hybrid calculation model.