skip to main content
OSTI.GOV title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Particle methods for simulation of subsurface multiphase fluid flow and biogeochemical processes

Authors:
 [1];  [2];  [2];  [3];  [1];  [2];  [4];  [1]
  1. Idaho National Laboratory (INL)
  2. Pacific Northwest National Laboratory (PNNL)
  3. University of California, San Diego
  4. ORNL
Publication Date:
Research Org.:
Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
Sponsoring Org.:
USDOE Office of Science (SC)
OSTI Identifier:
932210
DOE Contract Number:
DE-AC05-00OR22725
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Physics Conference Series; Journal Volume: 78
Country of Publication:
United States
Language:
English

Citation Formats

Meakin, Paul, Tartakovsky, Alexandre, Scheibe, Timothy D., Tartakovsky, Daniel, Redden, George, Long, Philip E, Brooks, Scott C, and Xu, Zhijie. Particle methods for simulation of subsurface multiphase fluid flow and biogeochemical processes. United States: N. p., 2007. Web. doi:10.1088/1742-6596/78/1/012047.
Meakin, Paul, Tartakovsky, Alexandre, Scheibe, Timothy D., Tartakovsky, Daniel, Redden, George, Long, Philip E, Brooks, Scott C, & Xu, Zhijie. Particle methods for simulation of subsurface multiphase fluid flow and biogeochemical processes. United States. doi:10.1088/1742-6596/78/1/012047.
Meakin, Paul, Tartakovsky, Alexandre, Scheibe, Timothy D., Tartakovsky, Daniel, Redden, George, Long, Philip E, Brooks, Scott C, and Xu, Zhijie. Mon . "Particle methods for simulation of subsurface multiphase fluid flow and biogeochemical processes". United States. doi:10.1088/1742-6596/78/1/012047.
@article{osti_932210,
title = {Particle methods for simulation of subsurface multiphase fluid flow and biogeochemical processes},
author = {Meakin, Paul and Tartakovsky, Alexandre and Scheibe, Timothy D. and Tartakovsky, Daniel and Redden, George and Long, Philip E and Brooks, Scott C and Xu, Zhijie},
abstractNote = {},
doi = {10.1088/1742-6596/78/1/012047},
journal = {Journal of Physics Conference Series},
number = ,
volume = 78,
place = {United States},
year = {Mon Jan 01 00:00:00 EST 2007},
month = {Mon Jan 01 00:00:00 EST 2007}
}
  • A number of particle models that are suitable for simulating multiphase fluid flow and biogeological processes have been developed during the last few decades. Here we discuss three of them: a microscopic model - molecular dynamics; a mesoscopic model - dissipative particle dynamics; and a macroscopic model - smoothed particle hydrodynamics. Particle methods are robust and versatile, and it is relatively easy to add additional physical, chemical and biological processes into particle codes. However, the computational efficiency of particle methods is low relative to continuum methods. Multiscale particle methods and hybrid (particle–particle and particle–continuum) methods are needed to improve computationalmore » efficiency and make effective use of emerging computational capabilities. These new methods are under development.« less
  • A number of particle models that are suitable for simulating multiphase fluid flow and biogeological processes have been developed during the last few decades. Here we discuss three of them: a microscopic model - molecular dynamics; a mesoscopic model - dissipative particle dynamics; and a macroscopic model - smoothed particle hydrodynamics. Particle methods are robust and versatile, and it is relatively easy to add additional physical, chemical and biological processes into particle codes. However, the computational efficiency of particle methods is low relative to continuum methods. Multiscale particle methods and hybrid (particle–particle and particle–continuum) methods are needed to improve computationalmore » efficiency and make effective use of emerging computational capabilities. These new methods are under development.« less
  • 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.
  • Multiphase fluid flow through porous media involves complex fluid dynamics, and it is difficult to model such complex behavior, on the pore scale, using grid-based continuum models. In this paper, the application of dissipative particle dynamics (DPD), a relatively new mesoscale method, to the simulation of pore-scale multiphase fluid flows under a variety of flow conditions is described. We demonstrate that the conventional DPD method using purely repulsive conservative (nondissipative) particle-particle interactions is capable of modeling single-phase flow fields in saturated porous media. In order to simulate unsaturated multiphase flow through porous media, we applied a modified model for themore » conservative particle-particle interactions that combines short-range repulsive and long-range attractive interactions. This form for the conservative particle-particle interactions allows the behavior of multiphase systems consisting of gases, liquids, and solids to be simulated. We also demonstrated that the flow of both wetting and nonwetting fluids through porous media can be simulated by controlling the ratios between the fluid-fluid and fluid-solid (fluid-wall) interparticle interaction strengths.« less
  • Many subsurface flow and transport problems of importance today involve coupled non-linear flow, transport, and reactions in media exhibiting complex heterogeneity. In particular, problems involving biological mediation of reactions fall into this class of problems. Recent experimental research has revealed important details about the physical, chemical, and biological mechanisms involved in these processes at a variety of scales ranging from molecular to laboratory scales. We are developing a hybrid multiscale modeling framework that combines discrete pore-scale models (which explicitly represent the geometry of grains and pores at a local scale) with continuum field-scale models (which conceptualize flow and transport inmore » a porous medium without explicit pores and grains). At the pore scale, we have implemented a parallel three-dimensional Lagrangian model of flow and transport using the Smoothed Particle Hydrodynamics (SPH) method and performed test simulations using millions of computational particles on the supercomputer at the Environmental Molecular Sciences Laboratory (EMSL). We have also developed methods for gridding arbitrarily complex pore geometries and solution of pore-scale flow and transport using parallel implementations of grid-based computational fluid dynamics (CFD) methods. Within the multiscale hybrid framework, we have coupled pore- and continuum-scale models to simulate coupled diffusive mixing, reaction, and mineral precipitation, and compared the results with conventional continuum-only simulations. The hybrid multiscale modeling framework is being developed using a number of SciDAC enabling technologies including the Common Component Architecture (CCA), advanced solvers, grid technologies, scientific workflow tools, and visualization technologies.« less