Journal article


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


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



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: Download
Share link
Last updated on 2017-07-26 at 02:30
PDF downloaded successfully