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Multiscale modeling with smoothed dissipative particle dynamics.
J Chem Phys 2013; 138(23):234105JC

Abstract

In this work, we consider two issues related to the use of Smoothed Dissipative Particle Dynamics (SDPD) as an intermediate mesoscale model in a multiscale scheme for solution of flow problems when there are local parts of a macroscopic domain that require molecular resolution. The first is to demonstrate that SDPD with different levels of resolution can accurately represent the fluid properties from the continuum scale all the way to the molecular scale. Specifically, while the thermodynamic quantities such as temperature, pressure, and average density remain scale-invariant, we demonstrate that the dynamic properties are quantitatively consistent with an all-atom Lennard-Jones reference system when the SDPD resolution approaches the atomistic scale. This supports the idea that SDPD can serve as a natural bridge between molecular and continuum descriptions. In the second part, a simple multiscale methodology is proposed within the SDPD framework that allows several levels of resolution within a single domain. Each particle is characterized by a unique physical length scale called the smoothing length, which is inversely related to the local number density and can change on-the-fly. This multiscale methodology is shown to accurately reproduce fluid properties for the simple problem of steady and transient shear flow.

Authors+Show Affiliations

Department of Chemical Engineering, University of California at Santa Barbara, Santa Barbara, California 93106-5080, USA. pkulk@statoil.comNo affiliation info availableNo affiliation info availableNo affiliation info available

Pub Type(s)

Journal Article

Language

eng

PubMed ID

23802949

Citation

Kulkarni, Pandurang M., et al. "Multiscale Modeling With Smoothed Dissipative Particle Dynamics." The Journal of Chemical Physics, vol. 138, no. 23, 2013, p. 234105.
Kulkarni PM, Fu CC, Shell MS, et al. Multiscale modeling with smoothed dissipative particle dynamics. J Chem Phys. 2013;138(23):234105.
Kulkarni, P. M., Fu, C. C., Shell, M. S., & Leal, L. G. (2013). Multiscale modeling with smoothed dissipative particle dynamics. The Journal of Chemical Physics, 138(23), p. 234105. doi:10.1063/1.4810754.
Kulkarni PM, et al. Multiscale Modeling With Smoothed Dissipative Particle Dynamics. J Chem Phys. 2013 Jun 21;138(23):234105. PubMed PMID: 23802949.
* Article titles in AMA citation format should be in sentence-case
TY - JOUR T1 - Multiscale modeling with smoothed dissipative particle dynamics. AU - Kulkarni,Pandurang M, AU - Fu,Chia-Chun, AU - Shell,M Scott, AU - Leal,L Gary, PY - 2013/6/28/entrez PY - 2013/6/28/pubmed PY - 2013/6/28/medline SP - 234105 EP - 234105 JF - The Journal of chemical physics JO - J Chem Phys VL - 138 IS - 23 N2 - In this work, we consider two issues related to the use of Smoothed Dissipative Particle Dynamics (SDPD) as an intermediate mesoscale model in a multiscale scheme for solution of flow problems when there are local parts of a macroscopic domain that require molecular resolution. The first is to demonstrate that SDPD with different levels of resolution can accurately represent the fluid properties from the continuum scale all the way to the molecular scale. Specifically, while the thermodynamic quantities such as temperature, pressure, and average density remain scale-invariant, we demonstrate that the dynamic properties are quantitatively consistent with an all-atom Lennard-Jones reference system when the SDPD resolution approaches the atomistic scale. This supports the idea that SDPD can serve as a natural bridge between molecular and continuum descriptions. In the second part, a simple multiscale methodology is proposed within the SDPD framework that allows several levels of resolution within a single domain. Each particle is characterized by a unique physical length scale called the smoothing length, which is inversely related to the local number density and can change on-the-fly. This multiscale methodology is shown to accurately reproduce fluid properties for the simple problem of steady and transient shear flow. SN - 1089-7690 UR - https://www.unboundmedicine.com/medline/citation/23802949/Multiscale_modeling_with_smoothed_dissipative_particle_dynamics_ L2 - https://dx.doi.org/10.1063/1.4810754 DB - PRIME DP - Unbound Medicine ER -