title: Nonperiodic stochastic boundary conditions for molecular dynamics simulations of materials embedded into a continuum mechanics domain.
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.
authors.affiliation: Eduard-Zintl-Institut für Anorganische und Physikalische Chemie and Centre of Smart Interfaces, Technische Universität Darmstadt, Darmstadt, Germany. m.rahimi@theo.chemie.tu-darmstadt.de
authors.forename: Mohammad
authors.initials: M
authors.lastname: Rahimi
authors.forename: Hossein Ali
authors.initials: HA
authors.lastname: Karimi-Varzaneh
authors.forename: Michael C
authors.initials: MC
authors.lastname: Böhm
authors.forename: Florian
authors.initials: F
authors.lastname: Müller-Plathe
authors.forename: Sebastian
authors.initials: S
authors.lastname: Pfaller
authors.forename: Gunnar
authors.initials: G
authors.lastname: Possart
authors.forename: Paul
authors.initials: P
authors.lastname: Steinmann