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Multiscale simulation of ideal mixtures using smoothed dissipative particle dynamics.
J Chem Phys. 2016 Feb 28; 144(8):084115.JC

Abstract

Smoothed dissipative particle dynamics (SDPD) [P. Español and M. Revenga, Phys. Rev. E 67, 026705 (2003)] is a thermodynamically consistent particle-based continuum hydrodynamics solver that features scale-dependent thermal fluctuations. We obtain a new formulation of this stochastic method for ideal two-component mixtures through a discretization of the advection-diffusion equation with thermal noise in the concentration field. The resulting multicomponent approach is consistent with the interpretation of the SDPD particles as moving volumes of fluid and reproduces the correct fluctuations and diffusion dynamics. Subsequently, we provide a general multiscale multicomponent SDPD framework for simulations of molecularly miscible systems spanning length scales from nanometers to the non-fluctuating continuum limit. This approach reproduces appropriate equilibrium properties and is validated with simulation of simple one-dimensional diffusion across multiple length scales.

Links

Publisher Full Text
ncbi.nlm.nih.gov
doi.org
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Authors+Show Affiliations

Petsev ND
Department of Chemical Engineering, University of California at Santa Barbara, Santa Barbara, California 93106-5080, USA.
Leal LG
Department of Chemical Engineering, University of California at Santa Barbara, Santa Barbara, California 93106-5080, USA.
Shell MS
Department of Chemical Engineering, University of California at Santa Barbara, Santa Barbara, California 93106-5080, USA.

MeSH

DiffusionMolecular Dynamics SimulationParticle SizeStochastic ProcessesThermodynamics

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

26931689

Citation

Petsev, Nikolai D., et al. "Multiscale Simulation of Ideal Mixtures Using Smoothed Dissipative Particle Dynamics." The Journal of Chemical Physics, vol. 144, no. 8, 2016, p. 084115.
Petsev ND, Leal LG, Shell MS. Multiscale simulation of ideal mixtures using smoothed dissipative particle dynamics. J Chem Phys. 2016;144(8):084115.
Petsev, N. D., Leal, L. G., & Shell, M. S. (2016). Multiscale simulation of ideal mixtures using smoothed dissipative particle dynamics. The Journal of Chemical Physics, 144(8), 084115. https://doi.org/10.1063/1.4942499
Petsev ND, Leal LG, Shell MS. Multiscale Simulation of Ideal Mixtures Using Smoothed Dissipative Particle Dynamics. J Chem Phys. 2016 Feb 28;144(8):084115. PubMed PMID: 26931689.
* Article titles in AMA citation format should be in sentence-case
TY - JOUR T1 - Multiscale simulation of ideal mixtures using smoothed dissipative particle dynamics. AU - Petsev,Nikolai D, AU - Leal,L Gary, AU - Shell,M Scott, PY - 2016/3/3/entrez PY - 2016/3/5/pubmed PY - 2016/12/15/medline SP - 084115 EP - 084115 JF - The Journal of chemical physics JO - J Chem Phys VL - 144 IS - 8 N2 - Smoothed dissipative particle dynamics (SDPD) [P. Español and M. Revenga, Phys. Rev. E 67, 026705 (2003)] is a thermodynamically consistent particle-based continuum hydrodynamics solver that features scale-dependent thermal fluctuations. We obtain a new formulation of this stochastic method for ideal two-component mixtures through a discretization of the advection-diffusion equation with thermal noise in the concentration field. The resulting multicomponent approach is consistent with the interpretation of the SDPD particles as moving volumes of fluid and reproduces the correct fluctuations and diffusion dynamics. Subsequently, we provide a general multiscale multicomponent SDPD framework for simulations of molecularly miscible systems spanning length scales from nanometers to the non-fluctuating continuum limit. This approach reproduces appropriate equilibrium properties and is validated with simulation of simple one-dimensional diffusion across multiple length scales. SN - 1089-7690 UR - https://www.unboundmedicine.com/medline/citation/26931689/Multiscale_simulation_of_ideal_mixtures_using_smoothed_dissipative_particle_dynamics_ L2 - https://doi.org/10.1063/1.4942499 DB - PRIME DP - Unbound Medicine ER -