Hybrid atomistic–continuum method for the simulation of dense fluid flows

Werder, T.; Walther, Jens Honoré; Koumoutsakos, Petros

doi:10.1016/j.jcp.2004.11.019

Cited by 192 publications

(199 citation statements)

References 23 publications

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“…Molecular dynamics simulations have been increasingly used to bring atomistic accuracy to macroscopic fluid models [10,20,21,28]. One example is the computation of the constitutive relation between the strain rate A = ∇u and the stress tensor σ(∇u, T ) in complex fluids at temperature T , where one uses a microscopic simulation to determine the closure relation for the continuum equations [16].…”

Section: Introductionmentioning

confidence: 99%

Derivation of Langevin dynamics in a nonzero background flow field

et al. 2013

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Abstract.We propose a derivation of a nonequilibrium Langevin dynamics for a large particle immersed in a background flow field. A single large particle is placed in an ideal gas heat bath composed of point particles that are distributed consistently with the background flow field and that interact with the large particle through elastic collisions. In the limit of small bath atom mass, the large particle dynamics converges in law to a stochastic dynamics. This derivation follows the ideas of Mathematics Subject Classification. 82C05, 82C31.

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Section: Introductionmentioning

confidence: 99%

Derivation of Langevin dynamics in a nonzero background flow field

et al. 2013

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“…24,25 In contrast to the state-variable approach which is based on an exchange of variables, the second technique is characterized by flux exchange. 26 In this method the flux boundary conditions are used to couple the MD to the continuum domain.…”

Section: Introductionmentioning

confidence: 99%

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

Rahimi

Karimi–Varzaneh

Böhm

et al. 2011

The Journal of Chemical Physics

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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.

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“…A related issue is the establishment of "refinement criteria" that specify when a microscopic representation is needed and when a macroscopic representation is sufficient. Examples of Algorithm Refinement applied to fluid dynamics may be found in [13,15,27,32,33,36]; AR hybrids for interfacial propagation are discussed in [25,26,28].…”

Section: Introductionmentioning

confidence: 99%

Algorithm refinement for the stochastic Burgers’ equation

Bell

Foo

Garcia

2007

Journal of Computational Physics

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In this paper, we develop an algorithm refinement (AR) scheme for an excluded random walk model whose mean field behavior is given by the viscous Burgers' equation. AR hybrids use the adaptive mesh refinement framework to model a system using a molecular algorithm where desired while allowing a computationally faster continuum representation to be used in the remainder of the domain. The focus in this paper is the role of fluctuations in the dynamics. In particular, we demonstrate that it is necessary to include a stochastic forcing term in Burgers' equation to accurately capture the correct behavior of the system. The conclusion we draw from this study is that the fidelity of multiscale methods that couple disparate algorithms depends on the consistent modeling of fluctuations in each algorithm and on a coupling, such as algorithm refinement, that preserves this consistency.

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Hybrid atomistic–continuum method for the simulation of dense fluid flows

Cited by 192 publications

References 23 publications

Derivation of Langevin dynamics in a nonzero background flow field

Derivation of Langevin dynamics in a nonzero background flow field

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

Algorithm refinement for the stochastic Burgers’ equation

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