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Coupling discrete and continuum concentration particle models for multiscale and hybrid molecular-continuum simulations
| Content Provider | United States Department of Energy Office of Scientific and Technical Information (OSTI.GOV) |
|---|---|
| Author | Petsev, Nikolai Dimitrov Leal, L. Gary Shell, M. Scott |
| Organization | Los Alamos National Lab. (LANL), Los Alamos, NM (United States) |
| 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. |
| Sponsorship | National Science Foundation (NSF) USDOE |
| Related Links | https://www.osti.gov/biblio/1430003 |
| File Format | |
| ISSN | 00219606 |
| DOI | 10.1063/1.5001703 |
| Journal | Journal of Chemical Physics |
| Volume Number | 147 |
| Issue Number | 23 |
| Language | English |
| Publisher | American Institute of Physics (AIP) |
| Publisher Date | 2017-12-21 |
| Publisher Department | Los Alamos National Lab. (LANL), Los Alamos, NM (United States) |
| Publisher Place | United States |
| Access Restriction | Open |
| Subject Keyword | 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 |
| Content Type | Text |
| Resource Type | Article |
| Subject | Physics and Astronomy Medicine Physical and Theoretical Chemistry |
