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

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 resolution. A coarse-grained (CG) model atactic polystyrene is used as exemplary system. We propose a hybrid dynamics-continuum (MD-CM) approach simulate the deformation behavior polymer. As reference, purely systems used. The methods compared regard local displacement particles and global stress-strain overall good reproducibility system’s method shown. Furthermore, it demonstrated that CPU time can be significantly reduced calculation model.