An Analysis of Complex Reaction Networks in Groundwater Modeling

doi:10.1029/98WR01041

Title: An Analysis of Complex Reaction Networks in Groundwater Modeling

Full Record
Other Related Research

Abstract

The complex chemistry describing the biogeochemical dynamics in the natural subsurface environments gives rise to heterogeneous reaction networks, the individual segments of which can feature a wide range of timescales. Here, this paper presents a formulation of the mass balance equations for the batch chemistry and the transport of groundwater contaminants participating in such arbitrarily complex networks of reactions. We formulate the batch problem as an initial-value differential algebraic equation (DAE) system and compute its "index", so that the ease of solvability of the system is determined. We show that when the equilibrium reactions obey the law of mass action, the index of this initial-value DAE system is always unity (thus solvable with well-developed techniques) and that the system can be decoupled into a set of linerly implicit ordinary differential equations and a set of explicit algebraic equations. The formulations for the transport of these reaction networks can take advantage of their solvability properties under batch conditions. To avoid the error associated with time splitting fast reactions from transport, we present a split-kinetics approach where the fast equilibrium reactions are combined with transport equations while only the slower kinetic reactions are time split. Lastly, these results are used to formulatemore »« less

Authors:

Chilakapati, Ashok ^[1]; Ginn, Timothy ^[1]; Szecsody, James ^[1]

Pacific Northwest National Lab. (PNNL), Richland, WA (United States)

Publication Date:: 1998-07-01

Research Org.:: Pacific Northwest National Lab. (PNNL), Richland, WA (United States)

Sponsoring Org.:: USDOE

OSTI Identifier:: 1491708

Report Number(s):: PNNL-SA-31798
Journal ID: ISSN 0043-1397

Grant/Contract Number:: AC05-76RL01830

Resource Type:: Accepted Manuscript

Journal Name:: Water Resources Research

Additional Journal Information:: Journal Volume: 34; Journal Issue: 7; Journal ID: ISSN 0043-1397

Publisher:: American Geophysical Union (AGU)

Country of Publication:: United States

Language:: English

Subject:: 58 GEOSCIENCES; 37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY

Citation Formats


                    Chilakapati, Ashok, Ginn, Timothy, and Szecsody, James. An Analysis of Complex Reaction Networks in Groundwater Modeling.  United States: N. p., 1998. 
        Web.  doi:10.1029/98WR01041.

Copy to clipboard


                    Chilakapati, Ashok, Ginn, Timothy, & Szecsody, James. An Analysis of Complex Reaction Networks in Groundwater Modeling.  United States.  doi:10.1029/98WR01041.

Copy to clipboard


                    Chilakapati, Ashok, Ginn, Timothy, and Szecsody, James. Wed .  
        "An Analysis of Complex Reaction Networks in Groundwater Modeling".  United States.  doi:10.1029/98WR01041.  https://www.osti.gov/servlets/purl/1491708.

Copy to clipboard


                    
@article{osti_1491708,

  title        = {An Analysis of Complex Reaction Networks in Groundwater Modeling},

  author       = {Chilakapati, Ashok and Ginn, Timothy and Szecsody, James},

  abstractNote = {The complex chemistry describing the biogeochemical dynamics in the natural subsurface environments gives rise to heterogeneous reaction networks, the individual segments of which can feature a wide range of timescales. Here, this paper presents a formulation of the mass balance equations for the batch chemistry and the transport of groundwater contaminants participating in such arbitrarily complex networks of reactions. We formulate the batch problem as an initial-value differential algebraic equation (DAE) system and compute its "index", so that the ease of solvability of the system is determined. We show that when the equilibrium reactions obey the law of mass action, the index of this initial-value DAE system is always unity (thus solvable with well-developed techniques) and that the system can be decoupled into a set of linerly implicit ordinary differential equations and a set of explicit algebraic equations. The formulations for the transport of these reaction networks can take advantage of their solvability properties under batch conditions. To avoid the error associated with time splitting fast reactions from transport, we present a split-kinetics approach where the fast equilibrium reactions are combined with transport equations while only the slower kinetic reactions are time split. Lastly, these results are used to formulate and solve a simplified reaction network for the biogeochemical transformation of Co(II)ethylenediaminetetraacetic acid (EDTA) in the presence of iron-coated sediments.},

  doi          = {10.1029/98WR01041},

  journal      = {Water Resources Research},

  number       = 7,

  volume       = 34,

  place        = {United States},

  year         = {1998},

  month        = {7}

}

Copy to clipboard

Journal Article:

Free Publicly Available Full Text

Accepted Manuscript (DOE)

Publisher's Version of Record

DOI: 10.1029/98WR01041

Other availability

Search WorldCat to find libraries that may hold this journal

Citation Metrics:

Cited by: 46 works

Citation information provided by
Web of Science

Save / Share:

Export Metadata

Save to My Library

Similar Records in DOE PAGES and OSTI.GOV collections:

Modeling CH ₄ and CO ₂ cycling using porewater stable isotopes in a thermokarst bog in Interior Alaska: results from three conceptual reaction networks

Journal Article Neumann, Rebecca B. ; Blazewicz, Steven J. ; Conaway, Christopher H. ; ... - Biogeochemistry

Quantifying rates of microbial carbon transformation in peatlands is essential for gaining mechanistic understanding of the factors that influence methane emissions from these systems, and for predicting how emissions will respond to climate change and other disturbances. In this study, we used porewater stable isotopes collected from both the edge and center of a thermokarst bog in Interior Alaska to estimate in situ microbial reaction rates. We expected that near the edge of the thaw feature, actively thawing permafrost and greater abundance of sedges would increase carbon, oxygen and nutrient availability, enabling faster microbial rates relative to the center ofmore »« less
Cited by 2
DOI: 10.1007/s10533-015-0168-2

Full Text Available
Using Bayesian Networks for Sensitivity Analysis of Complex Biogeochemical Models

Journal Article Dai, Heng ; Chen, Xingyuan ; Ye, Ming ; ... - Water Resources Research

Sensitivity analysis is a vital tool in numerical modeling to identify important parameters and processes that contribute to the overall uncertainty in model outputs. We developed here a new sensitivity analysis method to quantify the relative importance of uncertain model processes that contain multiple uncertain parameters. The method is based on the concepts of Bayesian networks (BNs) to account for complex hierarchical uncertainty structure of a model system. We derived a new set of sensitivity indices using the methodology of variance-based global sensitivity analysis with the Bayesian inference. The framework is capable of representing the detailed uncertainty information of amore »« less
DOI: 10.1029/2018WR023589
Using Bayesian Networks for Sensitivity Analysis of Complex Biogeochemical Models

Journal Article Dai, Heng ; Chen, Xingyuan ; Ye, Ming ; ... - Water Resources Research

Sensitivity analysis is a vital tool in numerical modeling to identify important parameters and processes that contribute to the overall uncertainty in model outputs. We developed here a new sensitivity analysis method to quantify the relative importance of uncertain model processes that contain multiple uncertain parameters. The method is based on the concepts of Bayesian networks (BNs) to account for complex hierarchical uncertainty structure of a model system. We derived a new set of sensitivity indices using the methodology of variance-based global sensitivity analysis with the Bayesian inference. The framework is capable of representing the detailed uncertainty information of amore »« less
DOI: 10.1029/2018WR023589
On Modeling and Analysis of MIMO Wireless Mesh Networks with Triangular Overlay Topology

Journal Article Cao, Zhanmao ; Wu, Chase Q. ; Zhang, Yuanping ; ... - Mathematical Problems in Engineering

Multiple input multiple output (MIMO) wireless mesh networks (WMNs) aim to provide the last-mile broadband wireless access to the Internet. Along with the algorithmic development for WMNs, some fundamental mathematical problems also emerge in various aspects such as routing, scheduling, and channel assignment, all of which require an effective mathematical model and rigorous analysis of network properties. Here in this paper, we propose to employ Cartesian product of graphs (CPG) as a multichannel modeling approach and explore a set of unique properties of triangular WMNs. In each layer of CPG with a single channel, we design a node coordinate schememore »« less
Cited by 2
DOI: 10.1155/2015/185262

Full Text Available
Numerical modeling and sensitivity analysis of seawater intrusion in a dual-permeability coastal karst aquifer with conduit networks

Journal Article Xu, Zexuan ; Hu, Bill X. ; Ye, Ming - Hydrology and Earth System Sciences (Online)

Long-distance seawater intrusion has been widely observed through the subsurface conduit system in coastal karst aquifers as a source of groundwater contaminant. In this study, seawater intrusion in a dual-permeability karst aquifer with conduit networks is studied by the two-dimensional density-dependent flow and transport SEAWAT model. Local and global sensitivity analyses are used to evaluate the impacts of boundary conditions and hydrological characteristics on modeling seawater intrusion in a karst aquifer, including hydraulic conductivity, effective porosity, specific storage, and dispersivity of the conduit network and of the porous medium. The local sensitivity analysis evaluates the parameters' sensitivities for modeling seawatermore »« less
Cited by 2
DOI: 10.5194/hess-22-221-2018

Full Text Available

Similar Records