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

Petsev, Nikolai Dimitrov; Leal, L. Gary; Shell, M. Scott

doi:10.1063/1.5001703

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

Journal Article · Thu Dec 21 00:00:00 EST 2017 · Journal of Chemical Physics

DOI:https://doi.org/10.1063/1.5001703· OSTI ID:1430003

Petsev, Nikolai Dimitrov ^[1]; Leal, L. Gary ^[2]; Shell, M. Scott ^[2]

Los Alamos National Lab. (LANL), Los Alamos, NM (United States)
Univ. of California, Santa Barbara, CA (United States)

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.

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Research Organization:: Los Alamos National Laboratory (LANL), Los Alamos, NM (United States)

Sponsoring Organization:: National Science Foundation (NSF); USDOE

Grant/Contract Number:: AC52-06NA25396

OSTI ID:: 1430003

Report Number(s):: LA-UR-17-27442; TRN: US1802744

Journal Information:: Journal of Chemical Physics, Vol. 147, Issue 23; ISSN 0021-9606

Publisher:: American Institute of Physics (AIP)Copyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 9 works

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37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
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