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

Beitrag in einer Fachzeitschrift


Details zur Publikation

Autor(en): Rahimi M, Karimi-Varzaneh HA, Böhm MC, Müller-Plathe F, Pfaller S, Possart G, Steinmann P
Zeitschrift: Journal of Chemical Physics
Verlag: American Institute of Physics (AIP)
Jahr der Veröffentlichung: 2011
Band: 134
Seitenbereich: 154108
ISSN: 0021-9606
Sprache: Englisch


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-Autoren / FAU-Herausgeber

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


Autor(en) der externen Einrichtung(en)
Continental AG
Technische Universität Darmstadt
University of Chicago


Zitierweisen

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: 

Zuletzt aktualisiert 2018-09-08 um 15:53