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

Rahimi M, Karimi-Varzaneh HA, Böhm MC, Müller-Plathe F, Pfaller S, Possart G, Steinmann P (2011)


Publication Language: English

Publication Type: Journal article

Publication year: 2011

Journal

Publisher: American Institute of Physics (AIP)

Book Volume: 134

Pages Range: 154108

DOI: 10.1063/1.3576122

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.

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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.

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