Accelerating molecular dynamics simulations by a hybrid molecular dynamics-continuum mechanical approach. Issue 4 (2nd October 2022) - Bauer, Christof
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.