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Title: Many-body dissipative particle dynamics modeling of fluid flow in fine-grained nanoporous shales

Authors:
ORCiD logo [1];  [2];  [1];  [2];  [3];  [2]
  1. Department of Materials Science and Engineering, Idaho National Laboratory, Idaho Falls, Idaho 83415, USA
  2. Department of Chemical Engineering, The University of Utah, Salt Lake City, Utah 84112, USA
  3. Department of Physics, Temple University, Philadelphia, Pennsylvania 19122, USA
Publication Date:
Sponsoring Org.:
USDOE
OSTI Identifier:
1361827
Grant/Contract Number:
AC07-05ID14517
Resource Type:
Journal Article: Publisher's Accepted Manuscript
Journal Name:
Physics of Fluids
Additional Journal Information:
Journal Volume: 29; Journal Issue: 5; Related Information: CHORUS Timestamp: 2018-02-14 23:13:27; Journal ID: ISSN 1070-6631
Publisher:
American Institute of Physics
Country of Publication:
United States
Language:
English

Citation Formats

Xia, Yidong, Goral, Jan, Huang, Hai, Miskovic, Ilija, Meakin, Paul, and Deo, Milind. Many-body dissipative particle dynamics modeling of fluid flow in fine-grained nanoporous shales. United States: N. p., 2017. Web. doi:10.1063/1.4981136.
Xia, Yidong, Goral, Jan, Huang, Hai, Miskovic, Ilija, Meakin, Paul, & Deo, Milind. Many-body dissipative particle dynamics modeling of fluid flow in fine-grained nanoporous shales. United States. doi:10.1063/1.4981136.
Xia, Yidong, Goral, Jan, Huang, Hai, Miskovic, Ilija, Meakin, Paul, and Deo, Milind. 2017. "Many-body dissipative particle dynamics modeling of fluid flow in fine-grained nanoporous shales". United States. doi:10.1063/1.4981136.
@article{osti_1361827,
title = {Many-body dissipative particle dynamics modeling of fluid flow in fine-grained nanoporous shales},
author = {Xia, Yidong and Goral, Jan and Huang, Hai and Miskovic, Ilija and Meakin, Paul and Deo, Milind},
abstractNote = {},
doi = {10.1063/1.4981136},
journal = {Physics of Fluids},
number = 5,
volume = 29,
place = {United States},
year = 2017,
month = 5
}

Journal Article:
Free Publicly Available Full Text
This content will become publicly available on May 2, 2018
Publisher's Accepted Manuscript

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  • The combination of short-range repulsive and long-range attractive forces in Many-body Dissipative Particle Dynamics (MDPD) is examined at a vapor/liquid and liquid/solid interface. Based on the radial distribution of the virial pressure in a drop at equilibrium, a systematic study is carried out to characterize the sensitivity of the surface tension coefficient with respect to the inter-particle interaction parameters. For the first time, this study highlights the approximately cubic dependence of the surface tension coefficient on the bulk density of the fluid. In capillary flow, MDPD solutions are shown to satisfy the condition on the wavelength of an axial disturbancemore » leading to the pinch-off of a cylindrical liquid thread. Correctly, no pinch-off occurs below the cutoff wavelength. MDPD is augmented by a set of bell-shaped weight functions to model interaction with a solid wall. There, hydrophilic and hydrophobic behaviors, including the occurrence of slip in the latter, are reproduced using a modification in the weight function that avoids particle clustering. Finally, the dynamics of droplets entering an inverted Y-shaped fracture junction is correctly captured in simulations parameterized by the Bond number, proving the flexibility of MDPD in modeling interface-dominated flows.« less
  • Abstract not provided.
  • Particle methods are less computationally efficient than grid based numerical solution of the Navier Stokes equation. However, they have important advantages including rigorous mass conservation, momentum conservation and isotropy. In addition, there is no need for explicit interface tracking/capturing and code development effort is relatively low. We describe applications of three particle methods: molecular dynamics, dissipative particle dynamics and smoothed particle hydrodynamics. The mesoscale (between the molecular and continuum scales) dissipative particle dynamics method can be used to simulate systems that are too large to simulate using molecular dynamics but small enough for thermal fluctuations to play an important role.
  • Dissipative particle dynamics (DPD) is an effective mesoscopic particle model with a lower computational cost than molecular dynamics because of the soft potentials that it employs. However, the soft potential is not strong enough to prevent the fluid DPD particles from penetrating solid boundaries represented by stationary DPD particles. A phase field variable, _(x,t) , is used to indicate the phase at point x and time t, with a smooth transition from -1 (phase 1) to +1 (phase 2) across the interface. We describe an efficient implementation of no-slip boundary conditions in DPD models that combine solid-liquid particle-particle interactions withmore » reflection at a sharp boundary located with subgrid scale accuracy using the phase field. This approach can be used for arbitrarily complex flow geometries and other similar particle models (such as smoothed particle hydrodynamics), and the validity of the model is demonstrated by flow in confined systems with various geometries.« less
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