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Title: Coupling discrete and continuum concentration particle models for multiscale and hybrid molecular-continuum simulations

Abstract

Hybrid molecular-continuum simulation techniques afford a number of advantages for problems in the rapidly burgeoning area of nanoscale engineering and technology, though they are typically quite complex to implement and limited to single-component fluid systems. We describe an approach for modeling multicomponent hydrodynamic problems spanning multiple length scales when using particle-based descriptions for both the finely-resolved (e.g. molecular dynamics) and coarse-grained (e.g. continuum) subregions within an overall simulation domain. This technique is based on the multiscale methodology previously developed for mesoscale binary fluids [N. D. Petsev, L. G. Leal, and M. S. Shell, J. Chem. Phys. 144, 84115 (2016)], simulated using a particle-based continuum method known as smoothed dissipative particle dynamics (SDPD). An important application of this approach is the ability to perform coupled molecular dynamics (MD) and continuum modeling of molecularly miscible binary mixtures. In order to validate this technique, we investigate multicomponent hybrid MD-continuum simulations at equilibrium, as well as non-equilibrium cases featuring concentration gradients.

Authors:
 [1];  [2];  [2]
  1. Los Alamos National Lab. (LANL), Los Alamos, NM (United States)
  2. Univ. of California, Santa Barbara, CA (United States)
Publication Date:
Research Org.:
Los Alamos National Lab. (LANL), Los Alamos, NM (United States)
Sponsoring Org.:
National Science Foundation (NSF); USDOE
OSTI Identifier:
1430003
Report Number(s):
LA-UR-17-27442
Journal ID: ISSN 0021-9606; TRN: US1802744
Grant/Contract Number:  
AC52-06NA25396
Resource Type:
Accepted Manuscript
Journal Name:
Journal of Chemical Physics
Additional Journal Information:
Journal Volume: 147; Journal Issue: 23; Journal ID: ISSN 0021-9606
Publisher:
American Institute of Physics (AIP)
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; Inorganic and Physical Chemistry; Mathematics; molecular simulation multiscale modeling smoothed dissipative particle dynamics molecular continuum hybrid simulations fluid mixtures

Citation Formats

Petsev, Nikolai Dimitrov, Leal, L. Gary, and Shell, M. Scott. Coupling discrete and continuum concentration particle models for multiscale and hybrid molecular-continuum simulations. United States: N. p., 2017. Web. doi:10.1063/1.5001703.
Petsev, Nikolai Dimitrov, Leal, L. Gary, & Shell, M. Scott. Coupling discrete and continuum concentration particle models for multiscale and hybrid molecular-continuum simulations. United States. doi:10.1063/1.5001703.
Petsev, Nikolai Dimitrov, Leal, L. Gary, and Shell, M. Scott. Thu . "Coupling discrete and continuum concentration particle models for multiscale and hybrid molecular-continuum simulations". United States. doi:10.1063/1.5001703. https://www.osti.gov/servlets/purl/1430003.
@article{osti_1430003,
title = {Coupling discrete and continuum concentration particle models for multiscale and hybrid molecular-continuum simulations},
author = {Petsev, Nikolai Dimitrov and Leal, L. Gary and Shell, M. Scott},
abstractNote = {Hybrid molecular-continuum simulation techniques afford a number of advantages for problems in the rapidly burgeoning area of nanoscale engineering and technology, though they are typically quite complex to implement and limited to single-component fluid systems. We describe an approach for modeling multicomponent hydrodynamic problems spanning multiple length scales when using particle-based descriptions for both the finely-resolved (e.g. molecular dynamics) and coarse-grained (e.g. continuum) subregions within an overall simulation domain. This technique is based on the multiscale methodology previously developed for mesoscale binary fluids [N. D. Petsev, L. G. Leal, and M. S. Shell, J. Chem. Phys. 144, 84115 (2016)], simulated using a particle-based continuum method known as smoothed dissipative particle dynamics (SDPD). An important application of this approach is the ability to perform coupled molecular dynamics (MD) and continuum modeling of molecularly miscible binary mixtures. In order to validate this technique, we investigate multicomponent hybrid MD-continuum simulations at equilibrium, as well as non-equilibrium cases featuring concentration gradients.},
doi = {10.1063/1.5001703},
journal = {Journal of Chemical Physics},
number = 23,
volume = 147,
place = {United States},
year = {2017},
month = {12}
}

Journal Article:
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Cited by: 3 works
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Figures / Tables:

Fig. 1 Fig. 1: Simple graphical illustration of a particle-based multiscale simulation of a fluid mixture. On the left-hand-side, we have a finely-resolved fluid (e.g. MD or dissipative particle dynamics) where particles are either type A or type B (solute or solvent). Meanwhile, on the right side we have a coarse-grained fluidmore » where the interpretation of each particle is that of a fluid volume that carries both solute and solvent as it travels, and therefore each particle has a concentration value (i.e., mass fraction) assigned to it that can take on any value between 0 and 1. This continuum particle description can be successively coarse-grained further, giving more massive particles at lower number density. The communication between a region comprised of particles with discrete identities and the one having particles with continuum concentration values is mediated by a transition region (shown in blue) that is the subject of this work.« less

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