Addressing Surface Effects at the Particle-Continuum Interface in a Molecular Dynamics and Finite Elements Coupled Multiscale Simulation Technique
Jain Y, Ries M, Pfaller S, Müller-Plathe F (2022)
Publication Type: Journal article
Publication year: 2022
Journal
Book Volume: 18
Pages Range: 2375--2387
Article Number: acs.jctc.1c00940
Journal Issue: 4
Abstract
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. Comput. Methods Appl. Mech. Eng. 2013, 260, 109−129.] is a well-proven multiscale technique, which connects finite elements (FE) with molecular dynamics (MD) in a partitioned-domain approach. A vital aspect of these multiscale methods is to provide physically sound boundary conditions to the particle domain suppressing any interface effects at the domain boundary occurring due to the coupling. These interfacial coupling artifacts still pose a significant problem, especially for amorphous polymers due to their highly irregular microstructure. We solve this problem by extending the particle-continuum interface by a layer of passive atoms which move with the outer continuum, thereby providing the missing interactions with a surrounding polymer bulk to the inner particle region. This solution allows us to successfully reproduce structural and mechanical properties obtained under conventional periodic boundary conditions, like density, stress, Young’s modulus, and Poisson’s ratio. Furthermore, we demonstrate the application of a nonaffine deformation by means of a simple bending test. In general, our revised method provides a framework to apply complex deformations for molecular scientists, while it allows the engineering community to examine challenging phenomena such as fracture behavior at a molecular level.
Authors with CRIS profile
Maximilian Ries
Lehrstuhl für Technische Mechanik
Sebastian Pfaller
Lehrstuhl für Technische Mechanik
Additional Organisation(s)
Involved external institutions
Germany (DE)How to cite
APA:
Jain, Y., Ries, M., Pfaller, S., & Müller-Plathe, F. (2022). Addressing Surface Effects at the Particle-Continuum Interface in a Molecular Dynamics and Finite Elements Coupled Multiscale Simulation Technique. Journal of Chemical Theory and Computation, 18(4), 2375--2387. https://dx.doi.org/10.1021/acs.jctc.1c00940
MLA:
Jain, Yash, et al. "Addressing Surface Effects at the Particle-Continuum Interface in a Molecular Dynamics and Finite Elements Coupled Multiscale Simulation Technique." Journal of Chemical Theory and Computation 18.4 (2022): 2375--2387.
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