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Hybrid molecular-continuum simulations using smoothed dissipative particle dynamics.
J Chem Phys 2015; 142(4):044101JC

Abstract

We present a new multiscale simulation methodology for coupling a region with atomistic detail simulated via molecular dynamics (MD) to a numerical solution of the fluctuating Navier-Stokes equations obtained from smoothed dissipative particle dynamics (SDPD). In this approach, chemical potential gradients emerge due to differences in resolution within the total system and are reduced by introducing a pairwise thermodynamic force inside the buffer region between the two domains where particles change from MD to SDPD types. When combined with a multi-resolution SDPD approach, such as the one proposed by Kulkarni et al. [J. Chem. Phys. 138, 234105 (2013)], this method makes it possible to systematically couple atomistic models to arbitrarily coarse continuum domains modeled as SDPD fluids with varying resolution. We test this technique by showing that it correctly reproduces thermodynamic properties across the entire simulation domain for a simple Lennard-Jones fluid. Furthermore, we demonstrate that this approach is also suitable for non-equilibrium problems by applying it to simulations of the start up of shear flow. The robustness of the method is illustrated with two different flow scenarios in which shear forces act in directions parallel and perpendicular to the interface separating the continuum and atomistic domains. In both cases, we obtain the correct transient velocity profile. We also perform a triple-scale shear flow simulation where we include two SDPD regions with different resolutions in addition to a MD domain, illustrating the feasibility of a three-scale coupling.

Authors+Show Affiliations

Department of Chemical Engineering, University of California at Santa Barbara, Santa Barbara, California 93106-5080, USA.Department of Chemical Engineering, University of California at Santa Barbara, Santa Barbara, California 93106-5080, USA.Department of Chemical Engineering, University of California at Santa Barbara, Santa Barbara, California 93106-5080, USA.

Pub Type(s)

Journal Article
Research Support, N.I.H., Extramural
Research Support, Non-U.S. Gov't
Research Support, U.S. Gov't, Non-P.H.S.

Language

eng

PubMed ID

25637963

Citation

Petsev, Nikolai D., et al. "Hybrid Molecular-continuum Simulations Using Smoothed Dissipative Particle Dynamics." The Journal of Chemical Physics, vol. 142, no. 4, 2015, p. 044101.
Petsev ND, Leal LG, Shell MS. Hybrid molecular-continuum simulations using smoothed dissipative particle dynamics. J Chem Phys. 2015;142(4):044101.
Petsev, N. D., Leal, L. G., & Shell, M. S. (2015). Hybrid molecular-continuum simulations using smoothed dissipative particle dynamics. The Journal of Chemical Physics, 142(4), p. 044101. doi:10.1063/1.4905720.
Petsev ND, Leal LG, Shell MS. Hybrid Molecular-continuum Simulations Using Smoothed Dissipative Particle Dynamics. J Chem Phys. 2015 Jan 28;142(4):044101. PubMed PMID: 25637963.
* Article titles in AMA citation format should be in sentence-case
TY - JOUR T1 - Hybrid molecular-continuum simulations using smoothed dissipative particle dynamics. AU - Petsev,Nikolai D, AU - Leal,L Gary, AU - Shell,M Scott, PY - 2015/2/2/entrez PY - 2015/2/2/pubmed PY - 2015/9/22/medline SP - 044101 EP - 044101 JF - The Journal of chemical physics JO - J Chem Phys VL - 142 IS - 4 N2 - We present a new multiscale simulation methodology for coupling a region with atomistic detail simulated via molecular dynamics (MD) to a numerical solution of the fluctuating Navier-Stokes equations obtained from smoothed dissipative particle dynamics (SDPD). In this approach, chemical potential gradients emerge due to differences in resolution within the total system and are reduced by introducing a pairwise thermodynamic force inside the buffer region between the two domains where particles change from MD to SDPD types. When combined with a multi-resolution SDPD approach, such as the one proposed by Kulkarni et al. [J. Chem. Phys. 138, 234105 (2013)], this method makes it possible to systematically couple atomistic models to arbitrarily coarse continuum domains modeled as SDPD fluids with varying resolution. We test this technique by showing that it correctly reproduces thermodynamic properties across the entire simulation domain for a simple Lennard-Jones fluid. Furthermore, we demonstrate that this approach is also suitable for non-equilibrium problems by applying it to simulations of the start up of shear flow. The robustness of the method is illustrated with two different flow scenarios in which shear forces act in directions parallel and perpendicular to the interface separating the continuum and atomistic domains. In both cases, we obtain the correct transient velocity profile. We also perform a triple-scale shear flow simulation where we include two SDPD regions with different resolutions in addition to a MD domain, illustrating the feasibility of a three-scale coupling. SN - 1089-7690 UR - https://www.unboundmedicine.com/medline/citation/25637963/Hybrid_molecular_continuum_simulations_using_smoothed_dissipative_particle_dynamics_ L2 - https://dx.doi.org/10.1063/1.4905720 DB - PRIME DP - Unbound Medicine ER -