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Title: Hybrid Numerical Methods for Multiscale Simulations of Subsurface Biogeochemical Processes

Abstract

Many subsurface flow and transport problems of importance today involve coupled non-linear flow, transport, and reaction 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. However, it has not been practical or possible to translate detailed knowledge at small scales into reliable predictions of field-scale phenomena important for environmental management applications. A large assortment of numerical simulation tools have been developed, each with its own characteristic scale including molecular (e.g., molecular dynamics), microbial (e.g., cellular automata or particle individual-based models), pore (e.g., lattice-Boltzmann, pore network models, and discrete particle methods such as smoothed particle hydrodynamics) and continuum scales (e.g., traditional partial differential equations solved by finite difference or finite element methods). While many problems can be effectively addressed by one of these models at a single scale, some problems may require explicit integration of models across multiple scales. We are developing a hybrid multi-scale subsurface reactive transport modeling framework that integrates models with diverse representations of physics, chemistry and biology atmore » different scales (sub-pore, pore and continuum). The modeling framework is being designed to take advantage of advanced computational technologies including parallel code components using the Common Component Architecture, parallel solvers, gridding, data and workflow management, and visualization. This paper describes the specific methods/codes being used at each scale, techniques used to directly and adaptively couple across model scales, and preliminary results of application to a multi-scale model of mineral precipitation at a solute mixing interface.« less

Authors:
; ; ; ;
Publication Date:
Research Org.:
Pacific Northwest National Lab. (PNNL), Richland, WA (United States). Environmental Molecular Sciences Lab. (EMSL)
Sponsoring Org.:
USDOE
OSTI Identifier:
913605
Report Number(s):
PNNL-SA-55880
24097; 25602; KP1302000; TRN: US200802%%714
DOE Contract Number:  
AC05-76RL01830
Resource Type:
Conference
Resource Relation:
Conference: SciDAC 2007. Published in Journal of Physics: Conference Series , 78:012063 (5 pages)
Country of Publication:
United States
Language:
English
Subject:
58 GEOSCIENCES; 99 GENERAL AND MISCELLANEOUS//MATHEMATICS, COMPUTING, AND INFORMATION SCIENCE; BIOGEOCHEMISTRY; ENVIRONMENTAL TRANSPORT; FLUID FLOW; MINERALS; PRECIPITATION; COMPUTERIZED SIMULATION; SCALING LAWS; multiscale; hybrid; modeling; groundwater; biogeochemistry; SciDAC; high performance computing; Environmental Molecular Sciences Laboratory

Citation Formats

Scheibe, Timothy D, Tartakovsky, Alexandre M, Tartakovsky, Daniel M, Redden, George D, and Meakin, Paul. Hybrid Numerical Methods for Multiscale Simulations of Subsurface Biogeochemical Processes. United States: N. p., 2007. Web. doi:10.1088/1742-6596/78/1/012063.
Scheibe, Timothy D, Tartakovsky, Alexandre M, Tartakovsky, Daniel M, Redden, George D, & Meakin, Paul. Hybrid Numerical Methods for Multiscale Simulations of Subsurface Biogeochemical Processes. United States. https://doi.org/10.1088/1742-6596/78/1/012063
Scheibe, Timothy D, Tartakovsky, Alexandre M, Tartakovsky, Daniel M, Redden, George D, and Meakin, Paul. 2007. "Hybrid Numerical Methods for Multiscale Simulations of Subsurface Biogeochemical Processes". United States. https://doi.org/10.1088/1742-6596/78/1/012063. https://www.osti.gov/servlets/purl/913605.
@article{osti_913605,
title = {Hybrid Numerical Methods for Multiscale Simulations of Subsurface Biogeochemical Processes},
author = {Scheibe, Timothy D and Tartakovsky, Alexandre M and Tartakovsky, Daniel M and Redden, George D and Meakin, Paul},
abstractNote = {Many subsurface flow and transport problems of importance today involve coupled non-linear flow, transport, and reaction 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. However, it has not been practical or possible to translate detailed knowledge at small scales into reliable predictions of field-scale phenomena important for environmental management applications. A large assortment of numerical simulation tools have been developed, each with its own characteristic scale including molecular (e.g., molecular dynamics), microbial (e.g., cellular automata or particle individual-based models), pore (e.g., lattice-Boltzmann, pore network models, and discrete particle methods such as smoothed particle hydrodynamics) and continuum scales (e.g., traditional partial differential equations solved by finite difference or finite element methods). While many problems can be effectively addressed by one of these models at a single scale, some problems may require explicit integration of models across multiple scales. We are developing a hybrid multi-scale subsurface reactive transport modeling framework that integrates models with diverse representations of physics, chemistry and biology at different scales (sub-pore, pore and continuum). The modeling framework is being designed to take advantage of advanced computational technologies including parallel code components using the Common Component Architecture, parallel solvers, gridding, data and workflow management, and visualization. This paper describes the specific methods/codes being used at each scale, techniques used to directly and adaptively couple across model scales, and preliminary results of application to a multi-scale model of mineral precipitation at a solute mixing interface.},
doi = {10.1088/1742-6596/78/1/012063},
url = {https://www.osti.gov/biblio/913605}, journal = {},
number = ,
volume = ,
place = {United States},
year = {Wed Aug 01 00:00:00 EDT 2007},
month = {Wed Aug 01 00:00:00 EDT 2007}
}

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