Nonperiodic stochastic boundary conditions for molecular dynamics simulations of materials embedded into a continuum mechanics domain

Journal article


Publication Details

Author(s): Rahimi M, Karimi-Varzaneh HA, Böhm MC, Müller-Plathe F, Pfaller S, Possart G, Steinmann P
Journal: Journal of Chemical Physics
Publisher: American Institute of Physics (AIP)
Publication year: 2011
Volume: 134
Pages range: 154108
ISSN: 0021-9606
eISSN: 1089-7690
Language: English


Abstract


A scheme is described for performing molecular dynamics simulations on polymers under nonperiodic, stochastic boundary conditions. It has been designed to allow later the embedding of a particle domain treated by molecular dynamics into a continuum environment treated by finite elements. It combines, in the boundary region, harmonically restrained particles to confine the system with dissipative particle dynamics to dissipate energy and to thermostat the simulation. The equilibrium position of the tethered particles, the so-called anchor points, are well suited for transmitting deformations, forces and force derivatives between the particle and continuum domains. In the present work the particle scheme is tested by comparing results for coarse-grained polystyrene melts under nonperiodic and regular periodic boundary conditions. Excellent agreement is found for thermodynamic, structural, and dynamic properties. © 2011 American Institute of Physics.



FAU Authors / FAU Editors

Pfaller, Sebastian Dr.-Ing.
Lehrstuhl für Technische Mechanik
Lehrstuhl für Technische Mechanik
Possart, Gunnar Dr.-Ing.
Steinmann, Paul Prof. Dr.-Ing.
Lehrstuhl für Technische Mechanik


External institutions with authors

Continental AG
Technische Universität Darmstadt
University of Chicago


How to cite

APA:
Rahimi, M., Karimi-Varzaneh, H.A., Böhm, M.C., Müller-Plathe, F., Pfaller, S., Possart, G., & Steinmann, P. (2011). Nonperiodic stochastic boundary conditions for molecular dynamics simulations of materials embedded into a continuum mechanics domain. Journal of Chemical Physics, 134, 154108. https://dx.doi.org/10.1063/1.3576122

MLA:
Rahimi, Mohammad, et al. "Nonperiodic stochastic boundary conditions for molecular dynamics simulations of materials embedded into a continuum mechanics domain." Journal of Chemical Physics 134 (2011): 154108.

BibTeX: 

Last updated on 2019-02-08 at 09:02