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

• Record Type: Journal Article
• Authors: Bauer, Christof; Ries, Maximilian; Pfaller, Sebastian
• Is Part Of: Soft materials. Volume 20:Issue 4(2022)
• Page Start: 428
• Page End: 443
• Publication Date: 2022-10-02
• Subjects: Continuum mechanics -- molecular dynamics simulation -- simulation of polymers -- polystyrene -- deformation simulation; Materials science -- Periodicals; 620.11
• DOI: 10.1080/1539445X.2022.2061513
• Languages: English
• ISSNs: 1539-445X

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.