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Relevant bibliographies by topics / Reactive transport model

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Academic literature on the topic 'Reactive transport model'

Author: Grafiati

Published: 1 June 2024

Last updated: 19 July 2025

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Journal articles on the topic "Reactive transport model"

1

Keum, D. K., and P. S. Hahn. "A coupled reactive chemical transport model:." Computers & Geosciences 29, no. 4 (2003): 431–45. http://dx.doi.org/10.1016/s0098-3004(02)00120-6.

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Huang, Po-Wei, Bernd Flemisch, Chao-Zhong Qin, Martin O. Saar, and Anozie Ebigbo. "Validating the Nernst–Planck transport model under reaction-driven flow conditions using RetroPy v1.0." Geoscientific Model Development 16, no. 16 (2023): 4767–91. http://dx.doi.org/10.5194/gmd-16-4767-2023.

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Abstract. Reactive transport processes in natural environments often involve many ionic species. The diffusivities of ionic species vary. Since assigning different diffusivities in the advection–diffusion equation leads to charge imbalance, a single diffusivity is usually used for all species. In this work, we apply the Nernst–Planck equation, which resolves unequal diffusivities of the species in an electroneutral manner, to model reactive transport. To demonstrate the advantages of the Nernst–Planck model, we compare the simulation results of transport under reaction-driven flow conditions using the Nernst–Planck model with those of the commonly used single-diffusivity model. All simulations are also compared to well-defined experiments on the scale of centimeters. Our results show that the Nernst–Planck model is valid and particularly relevant for modeling reactive transport processes with an intricate interplay among diffusion, reaction, electromigration, and density-driven convection.

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Maher, Kate, and K. Ulrich Mayer. "The Art of Reactive Transport Model Building." Elements 15, no. 2 (2019): 117–18. http://dx.doi.org/10.2138/gselements.15.2.117.

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Tsai, Kuochen, Paul A. Gillis, Subrata Sen, and Rodney O. Fox. "A Finite-Mode PDF Model for Turbulent Reacting Flows." Journal of Fluids Engineering 124, no. 1 (2001): 102–7. http://dx.doi.org/10.1115/1.1431546.

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The recently proposed multi-environment model, R. O. Fox, 1998, “On the Relationship between Lagrangian Micromixing Models and Computational Fluid Dynamics,” Chem. Eng. Proc., Vol. 37, pp. 521–535. J. Villermaux and J. C. Devillon, 1994, “A Generalized Mixing Model for Initial Contacting of Reactive Fluids,” Chem. Eng. Sci., Vol. 49, p. 5127, provides a new category of modeling techniques that can be employed to resolve the turbulence-chemistry interactions found in reactive flows. By solving the Eulerian transport equations for volume fractions and chemical species simultaneously, the local concentrations of chemical species in each environment can be obtained. Assuming micromixing occurs only in phase space, the well-known IEM (interaction by exchange with the mean) model can be applied to close the micromixing term. This simplification allows the model to use micromixing timescales obtained from more sophisticated models and can be applied to any number of environments. Although the PDF shape doesn’t change under this assumption, the interaction between turbulence and chemistry can be resolved up to the second moments without any ad-hoc assumptions for the mean reaction rates. Furthermore, the PDF shape is found to have minimal effect on mean reaction rates for incompressible turbulent reacting flows. In this formulation, a spurious dissipation term arises in the transport equation of the scalar variances due to the use of Eulerian transport equations. A procedure is proposed to eliminate this spurious term. The model is applied to simulate the experiment of S. Komori, et al., 1993, “Measurements of Mass Flux in a Turbulent Liquid Flow With a Chemical Reaction,” AIChE J., Vol. 39, pp. 1611–1620, for a reactive mixing layer and the experiment of K. Li and H. Toor, 1986, “Turbulent Reactive Mixing With a Series Parallel reaction: Effect of Mixing on Yield,” AIChE J., Vol. 32, pp. 1312–1320, with a two-step parallel/consecutive reaction. The results are found to be in good agreement with the experimental data of Komori et al. and the PDF simulation of K. Tsai and R. Fox, 1994, “PDF Simulation of a Turbulent Series-Parallel Reaction in an Axisymmetric Reactor,” Chem. Eng. Sci., Vol. 49, pp. 5141–5158, for the experiment of Li and Toor. The resulting model is implemented in the commercial CFD code, FLUENT,1 and can be applied with any number of species and reactions.

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Robin, Degrave, Cockx Arnaud, and Schmitz Philippe. "Model of Reactive Transport within a Light Photocatalytic Textile." International Journal of Chemical Reactor Engineering 14, no. 1 (2016): 269–81. http://dx.doi.org/10.1515/ijcre-2015-0060.

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AbstractThis paper deals with the 3D-modeling of the reactive transport within a light photocatalytic textile used to decontaminate industrial effluents. The model consists of the coupling of fluid flow governing equations, species convection diffusion equations and a heterogeneous reaction equation. It is solved numerically on a Representative Volume Element (RVE) of the textile, i.e. at the microscopic scale regarding the industrial photocatalytic reactor using Comsol Multiphysics software. In a preliminary approach, the reactive transport model was first applied in a 2D simple geometry to verify its accuracy in terms of mass balance of the species. Then successive simulations using pseudo-periodic boundary conditions were performed in the RVE and the depollution efficiency along the textile length is analysed in terms of pollutant concentration. A sensitivity analysis was done to reveal the relative importance of the kinetic and hydrodynamic parameters in prediction of pollutant concentration fields in the RVE. It was found that a high adsorption rate associated with a low permeable fabric maximizes the amount of treated fluid. Finally the performances of a typical reactor composed of a stack of textiles were investigated. Results show a significant improvement of depollution efficiency of this particular configuration compared to single textiles in parallel.

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Seetharam, Suresh Channarayapatna, Hywel Rhys Thomas, and Philip James Vardon. "Nonisothermal Multicomponent Reactive Transport Model for Unsaturated Soil." International Journal of Geomechanics 11, no. 2 (2011): 84–89. http://dx.doi.org/10.1061/(asce)gm.1943-5622.0000018.

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Heidari, Peyman, Li Li, Lixin Jin, Jennifer Z. Williams, and Susan L. Brantley. "A reactive transport model for Marcellus shale weathering." Geochimica et Cosmochimica Acta 217 (November 2017): 421–40. http://dx.doi.org/10.1016/j.gca.2017.08.011.

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Cuch, Daniel A., Diana Rubio, and Claudio D. El Hasi. "Two-Dimensional Continuous Model in Bimolecular Reactive Transport." Open Journal of Fluid Dynamics 13, no. 01 (2023): 47–60. http://dx.doi.org/10.4236/ojfd.2023.131004.

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Vu, Phuong Thanh, Chuen-Fa Ni, Wei-Ci Li, I.-Hsien Lee, and Chi-Ping Lin. "Particle-Based Workflow for Modeling Uncertainty of Reactive Transport in 3D Discrete Fracture Networks." Water 11, no. 12 (2019): 2502. http://dx.doi.org/10.3390/w11122502.

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Fractures are major flow paths for solute transport in fractured rocks. Conducting numerical simulations of reactive transport in fractured rocks is a challenging task because of complex fracture connections and the associated nonuniform flows and chemical reactions. The study presents a computational workflow that can approximately simulate flow and reactive transport in complex fractured media. The workflow involves a series of computational processes. Specifically, the workflow employs a simple particle tracking (PT) algorithm to track flow paths in complex 3D discrete fracture networks (DFNs). The PHREEQC chemical reaction model is then used to simulate the reactive transport along particle traces. The study illustrates the developed workflow with three numerical examples, including a case with a simple fracture connection and two cases with a complex fracture network system. Results show that the integration processes in the workflow successfully model the tetrachloroethylene (PCE) and trichloroethylene (TCE) degradation and transport along particle traces in complex DFNs. The statistics of concentration along particle traces enables the estimations of uncertainty induced by the fracture structures in DFNs. The types of source contaminants can lead to slight variations of particle traces and influence the long term reactive transport. The concentration uncertainty can propagate from parent to daughter compounds and accumulate along with the transport processes.

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Hojabri, Shirin, Ljiljana Rajic, and Akram N. Alshawabkeh. "Transient reactive transport model for physico-chemical transformation by electrochemical reactive barriers." Journal of Hazardous Materials 358 (September 2018): 171–77. http://dx.doi.org/10.1016/j.jhazmat.2018.06.051.

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Dissertations / Theses on the topic "Reactive transport model"

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Spiessl, Sabine Maria. "Development and evaluation of a reactive hybrid transport model (RUMT3D)." [S.l. : s.n.], 2004. http://deposit.ddb.de/cgi-bin/dokserv?idn=974569038.

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Gong, Rulan. "Mixing-controlled reactive transport in connected heterogeneous domains." Diss., Georgia Institute of Technology, 2013. http://hdl.handle.net/1853/50365.

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Reactive transport models are essential tools for predicting contaminant fate and transport in the subsurface and for designing effective remediation strategies. Sound understanding of subsurface mixing in heterogeneous porous media is the key for the realistic modeling of reactive transport. This dissertation aims to investigate the extent of mixing and improve upscaling effective macroscopic models for mixing-controlled reactive transport in connected heterogeneous formations, which usually exhibit strongly anomalous transport behavior. In this research, a novel approach is developed for an accurate geostatistical characterization of connected heterogeneous formations transformed from Gaussian random fields. Numerical experiments are conducted in such heterogeneous fields with different connectivity to investigate the performance of macroscopic mean transport models for simulating mixing-controlled reactive transport. Results show that good characterization of anomalous transport of a conservative tracer does not necessarily mean that the models may characterize mixing well and that, consequently, it is questionable that the models capable of characterizing anomalous transport behavior of a conservative tracer are appropriate for simulating mixing-controlled reactive transport. In connected heterogeneous fields with large hydraulic conductivity variances, macroscopic mean models ignoring concentration variations yield good prediction, while in fields with intermediate conductivity variances, the models must consider both the mean concentration and concentration variations, which are very difficult to evaluate both theoretically and experimentally. An innovative and practical approach is developed by combining mean conservative and reactive breakthrough curves for estimating concentration variations, which can be subsequently used by variance transport models for prediction. Furthermore, a new macroscopic framework based on the dual-permeability conceptualization is developed for describing both mean and concentration variation for mixing-controlled reactive transport. The developed approach and models are validated by numerical and laboratory visualization experiments. In particular, the new dual-permeability model demonstrates significant improvement for simulating mixing-controlled reactive transport in heterogeneous media with intermediate conductivity variances. Overall, results, approaches and models from this dissertation advance the understanding of subsurface mixing in anomalous transport and significantly improve the predictive ability for modeling mixing-controlled reactive transport in connected heterogeneous media.

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Mayer, Klaus Ulrich. "A numerical model for multicomponent reactive transport in variably saturated porous media." Thesis, National Library of Canada = Bibliothèque nationale du Canada, 1999. http://www.collectionscanada.ca/obj/s4/f2/dsk3/ftp04/nq38256.pdf.

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Meile, Christof D. "An inverse model for reactive transport in biogeochemical systems : application to biologically-enhanced pore water transport (irrigation) in aquatic sediments." Thesis, Georgia Institute of Technology, 1999. http://hdl.handle.net/1853/25816.

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Srinivasan, C. "Analysis Of Solute Transport In Porous Media For Nonreactive And Sorbing Solutes Using Hybrid FCT Model." Thesis, Indian Institute of Science, 2000. https://etd.iisc.ac.in/handle/2005/218.

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The thesis deals with the numerical modeling of nonreactive and nonlinearly sorbing solutes in groundwater and analysis of the effect of heterogeneity resulting from spatial variation of physical and chemical parameters on the transport of solutes. For this purpose, a hybrid flux corrected transport (FCT) and central difference method based on operator-split approach is developed for advection-dispersion solute transport equation. The advective transport is solved using the FCT technique, while the dispersive transport is solved using a conventional, fully implicit, finite difference scheme. Three FCT methods are developed and extension to multidimensional cases are discussed. The FCT models developed are anlaysed using test problems possessing analytical solutions for one and two dimensional cases, while analysing advection and dispersion dominated transport situations. Different initial and boundary conditions, which mimic the laboratory and field situations are analysed in order to study numerical dispersion, peak cliping and grid orientation. The developed models are tested to study their relative merits and weaknesses for various grid Peclet and Courant numbers. It is observed from the one dimensional results that all the FCT models perform well for continuous solute sources under varying degrees of Courant number restriction. For sharp solute pulses FCT1 and FCT3 methods fail to simulate the fronts for advection dominated situations even for moderate Courant numbers. All the FCT models can be extended to multidimensions using a dimensional-split approach while FCT3 can be made fully multidimensional. It is observed that a dimensional-split approach allows use of higher Courant numbers while tracking the fronts accurately for the cases studied. The capability of the FCT2 model is demonstrated in handling situations where the flow is not aligned along the grid direction. It is observed that FCT2 method is devoid of grid orientation error, which is a common problem for many numerical methods based on Cartesian co-ordinate system. The hybrid FCT2 numerical model which is observed to perform better among the three FCT models is extended to model transport of sorbing solutes. The present study analyses the case of nonlinear sorption with a view to extend the model for any reactive transport situation wherein the chemical reactions are nonlinear in nature. A two step approach is adopted in the present study for coupling the partial differential equation governing the transport and the nonlinear algebraic equation governing the equilibrium sorption. The suitability of explicit-implicit (EI - form) formulation for obtaining accurate solution coupling the transport equation with the nonlinear algebraic equation solved using a Newton-Raphson method is demonstrated. The performance of the numerical model is tested for a range of Peclet numbers for modelling self-sharpening and self-smearing concentration profiles resulting from nonlinear sorption. It is observed that FCT2 model based on this formulation simulates the fronts quite accurately for both advection and dispersion dominated situations. The delay in the solute mobility and additional dispersion are analysed varying the statistical parameters characterising the heterogeneity namely, correlation scale and variance during the transport of solutes and comparisons are drawn with invariant, cases. The impact of dispersion during the heterogeneous transport is discussed.

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Srinivasan, C. "Analysis Of Solute Transport In Porous Media For Nonreactive And Sorbing Solutes Using Hybrid FCT Model." Thesis, Indian Institute of Science, 2000. http://hdl.handle.net/2005/218.

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The thesis deals with the numerical modeling of nonreactive and nonlinearly sorbing solutes in groundwater and analysis of the effect of heterogeneity resulting from spatial variation of physical and chemical parameters on the transport of solutes. For this purpose, a hybrid flux corrected transport (FCT) and central difference method based on operator-split approach is developed for advection-dispersion solute transport equation. The advective transport is solved using the FCT technique, while the dispersive transport is solved using a conventional, fully implicit, finite difference scheme. Three FCT methods are developed and extension to multidimensional cases are discussed. The FCT models developed are anlaysed using test problems possessing analytical solutions for one and two dimensional cases, while analysing advection and dispersion dominated transport situations. Different initial and boundary conditions, which mimic the laboratory and field situations are analysed in order to study numerical dispersion, peak cliping and grid orientation. The developed models are tested to study their relative merits and weaknesses for various grid Peclet and Courant numbers. It is observed from the one dimensional results that all the FCT models perform well for continuous solute sources under varying degrees of Courant number restriction. For sharp solute pulses FCT1 and FCT3 methods fail to simulate the fronts for advection dominated situations even for moderate Courant numbers. All the FCT models can be extended to multidimensions using a dimensional-split approach while FCT3 can be made fully multidimensional. It is observed that a dimensional-split approach allows use of higher Courant numbers while tracking the fronts accurately for the cases studied. The capability of the FCT2 model is demonstrated in handling situations where the flow is not aligned along the grid direction. It is observed that FCT2 method is devoid of grid orientation error, which is a common problem for many numerical methods based on Cartesian co-ordinate system. The hybrid FCT2 numerical model which is observed to perform better among the three FCT models is extended to model transport of sorbing solutes. The present study analyses the case of nonlinear sorption with a view to extend the model for any reactive transport situation wherein the chemical reactions are nonlinear in nature. A two step approach is adopted in the present study for coupling the partial differential equation governing the transport and the nonlinear algebraic equation governing the equilibrium sorption. The suitability of explicit-implicit (EI - form) formulation for obtaining accurate solution coupling the transport equation with the nonlinear algebraic equation solved using a Newton-Raphson method is demonstrated. The performance of the numerical model is tested for a range of Peclet numbers for modelling self-sharpening and self-smearing concentration profiles resulting from nonlinear sorption. It is observed that FCT2 model based on this formulation simulates the fronts quite accurately for both advection and dispersion dominated situations. The delay in the solute mobility and additional dispersion are analysed varying the statistical parameters characterising the heterogeneity namely, correlation scale and variance during the transport of solutes and comparisons are drawn with invariant, cases. The impact of dispersion during the heterogeneous transport is discussed.

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7

Jonsson, Karin. "Effect of Hyporheic Exchange on Conservative and Reactive Solute Transport in Streams : Model Assessments Based on Tracer Tests." Doctoral thesis, Uppsala : Acta Universitatis Upsaliensis : Univ.-bibl. [distributör], 2003. http://urn.kb.se/resolve?urn=urn:nbn:se:uu:diva-3522.

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Bullara, Domenico. "Nonlinear reactive processes in constrained media." Doctoral thesis, Universite Libre de Bruxelles, 2015. http://hdl.handle.net/2013/ULB-DIPOT:oai:dipot.ulb.ac.be:2013/209073.

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In this thesis we show how reactive processes can be affected by the presence of different types of spatial constraints, so much so that their nonlinear dynamics can be qualitatively altered or that new and unexpected behaviors can be produced. To understand how this interplay can occur in general terms, we theoretically investigate four very different examples of this situation. <p><p>The first system we study is a reversible trimolecular chemical reaction which is taking place in closed one-dimensional lattices. We show that the low dimensionality may or may not prevent the reaction from reaching its equilibrium state, depending on the microscopic properties of the molecular reactive mechanism. <p><p>The second reactive process we consider is a network of biological interactions between pigment cells on the skin of zebrafish. We show that the combination of short-range and long-range contact-mediated feedbacks can promote a Turing instability which gives rise to stationary patterns in space with intrinsic wavelength, without the need of any kind of motion.<p><p>Then we investigate the behavior of a typical chemical oscillator (the Brusselator) when it is constrained in a finite space. We show that molecular crowding can in such cases promote new nonlinear dynamical behaviors, affect the usual ones or even destroy them. <p><p>Finally we look at the situation where the constraint is given by the presence of a solid porous matrix that can react with a perfect gas in an exothermic way. We show on one hand that the interplay between reaction, heat flux and mass transport can give rise to the propagation of adsorption waves, and on the other hand that the coupling between the chemical reaction and the changes in the structural properties of the matrix can produce sustained chemomechanical oscillations. <p><p>These results show that spatial constraints can affect the kinetics of reactions, and are able to produce otherwise absent nonlinear dynamical behaviors. As a consequence of this, the usual understanding of the nonlinear dynamics of reactive systems can be put into question or even disproved. In order to have a better understanding of these systems we must acknowledge that mechanical and structural feedbacks can be important components of many reactive systems, and that they can be the very source of complex and fascinating phenomena.<p><br>Doctorat en Sciences<br>info:eu-repo/semantics/nonPublished

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Yu, Jing. "A THREE-DIMENSIONAL BAY/ESTUARY MODEL TO SIMULATE WATER QUALITY TRANSPORT." Master's thesis, University of Central Florida, 2006. http://digital.library.ucf.edu/cdm/ref/collection/ETD/id/2434.

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This thesis presents the development of a numerical water quality model using a general paradigm of reaction-based approaches. In a reaction-based approach, all conceptualized biogeochemical processes are transformed into a reaction network. Through the decomposition of species governing equations via Gauss-Jordan column reduction of the reaction network, (1) redundant fast reactions and irrelevant kinetic reactions are removed from the system, which alleviates the problem of unnecessary and erroneous formulation and parameterization of these reactions, and (2) fast reactions and slow reactions are decoupled, which enables robust numerical integrations. The system of species transport equations is transformed to reaction-extent transport equations, which is then approximated with two subsets: algebraic equations and kinetic-variables transport equations. As a result, the model alleviates the needs of using simple partitions for fast reactions. With the diagonalization strategy, it makes the inclusion of arbitrary number of fast and kinetic reactions relatively easy, and, more importantly, it enables the formulation and parameterization of kinetic reactions one by one. To demonstrate the general paradigm, QAUL2E was recasted in the mode of a reaction network. The model then was applied to the Loxahatchee estuary to study its response to a hypothetical biogeochemical loading from its surrounding drainage. Preliminary results indicated that the model can simulate four interacting biogeochemical processes: algae kinetics, nitrogen cycle, phosphorus cycle, and dissolved oxygen balance.<br>M.S.<br>Department of Civil and Environmental Engineering<br>Engineering and Computer Science<br>Civil Engineering

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Wang, Cheng. "AN INTEGRATED HYDROLOGY/HYDRAULIC AND WATER QUALITY MODEL FOR WATERSHED-SCALE SIMULATIONS." Doctoral diss., University of Central Florida, 2009. http://digital.library.ucf.edu/cdm/ref/collection/ETD/id/2529.

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This dissertation presents the design of an integrated watershed model, WASH123D version 3.0, a first principle, physics-based watershed-scale model of integrated hydrology/hydraulics and water quality transport. This numerical model is comprised of three modules: (1) a one-dimensional (1-D) simulation module that is capable of simulating separated and coupled fluid flow, sediment transport and reaction-based water quality transport in river/stream/canal networks and through control structures; (2) a two-dimensional (2-D) simulation module, capable of simulating separated and coupled fluid flow, sediment transport, and reactive biogeochemical transport and transformation in two-dimensional overland flow systems; and (3) a three-dimensional (3-D) simulation module, capable of simulating separated and coupled fluid flow and reactive geochemical transport and transformation in three-dimensional variably saturated subsurface systems. The Saint Venant equation and its simplified versions, diffusion wave and kinematic wave forms, are employed for surface fluid flow simulations and the modified Richards equation is applied for subsurface flow simulation. The reaction-based advection-dispersion equation is used as the governing equation for water quality transport. Several physically and mathematically based numerical options are provided to solve these governing equations for different application purposes. The surface-subsurface water interactions are considered in the flow module and simulated on the basis of continuity of interface. In the transport simulations, fast/equilibrium reactions are decoupled from slow/kinetic reactions by the decomposition of reaction networks; this enables robust numerical integrations of the governing equation. Kinetic variables are adopted as primary dependent variables rather than biogeochemical species to reduce the number of transport equations and simplify the reaction terms. In each time step, hydrologic/hydraulic variables are solved in the flow module; kinetic variables are then solved in the transport module. This is followed by solving the reactive chemical system node by node to yield concentrations of all species. Application examples are presented to demonstrate the design capability of the model. This model may be of interest to environmental scientists, engineers and decision makers as a comprehensive assessment tool to reliably predict the fluid flow as well as sediment and contaminant transport on watershed scales so as to evaluate the efficacy and impact of alternative watershed management and remediation techniques prior to incurring expense in the field.<br>Ph.D.<br>Department of Civil and Environmental Engineering<br>Engineering and Computer Science<br>Civil Engineering PhD

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Books on the topic "Reactive transport model"

1

Runkel, Robert L. One-Dimensional Transport with Equilibrium Chemistry (OTEQ): A reactive transport model for streams and rivers. U.S. Department of the Interior, U.S. Geological Survey, 2010.

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Kun, Xu, and Institute for Computer Applications in Science and Engineering., eds. A gas-kinetic scheme for reactive flows. Institute for Computer Applications in Science and Engineering, NASA Langley Research Center, 1998.

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Kun, Xu, and Institute for Computer Applications in Science and Engineering., eds. A gas-kinetic scheme for reactive flows. Institute for Computer Applications in Science and Engineering, NASA Langley Research Center, 1998.

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Kun, Xu, and Institute for Computer Applications in Science and Engineering., eds. A gas-kinetic scheme for reactive flows. Institute for Computer Applications in Science and Engineering, NASA Langley Research Center, 1998.

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Kun, Xu, and Institute for Computer Applications in Science and Engineering., eds. A gas-kinetic scheme for reactive flows. Institute for Computer Applications in Science and Engineering, NASA Langley Research Center, 1998.

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L, Baehr Arthur, and Geological Survey (U.S.), eds. Documentation of R-UNSAT, a computer model for the simulation of reactive, multispecies transport in the unsaturated zone. U.S. Dept. of the Interior, U.S. Geological Survey, 1997.

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L, Baehr Arthur, and Geological Survey (U.S.), eds. Documentation of R-UNSAT, a computer model for the simulation of reactive, multispecies transport in the unsaturated zone. U.S. Dept. of the Interior, U.S. Geological Survey, 1997.

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L, Baehr Arthur, and Geological Survey (U.S.), eds. Documentation of R-UNSAT, a computer model for the simulation of reactive, multispecies transport in the unsaturated zone. U.S. Dept. of the Interior, U.S. Geological Survey, 1997.

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L, Baehr Arthur, and Geological Survey (U.S.), eds. Documentation of R-UNSAT, a computer model for the simulation of reactive, multispecies transport in the unsaturated zone. U.S. Dept. of the Interior, U.S. Geological Survey, 1997.

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L, Baehr Arthur, and Geological Survey (U.S.), eds. Documentation of R-UNSAT, a computer model for the simulation of reactive, multispecies transport in the unsaturated zone. U.S. Dept. of the Interior, U.S. Geological Survey, 1997.

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Book chapters on the topic "Reactive transport model"

1

Tartakovsky, Alexandre M. "Effective Stochastic Model For Reactive Transport." In Reactive Transport Modeling. John Wiley & Sons, Ltd, 2018. http://dx.doi.org/10.1002/9781119060031.ch11.

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Sachse, Agnes, Erik Nixdorf, Eunseon Jang, et al. "Reactive Nitrate Transport Model." In OpenGeoSys Tutorial. Springer International Publishing, 2017. http://dx.doi.org/10.1007/978-3-319-52809-0_4.

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Paz-García, Juan Manuel, María Villén-Guzmán, Ana García-Rubio, Stephen Hall, Matti Ristinmaa, and César Gómez-Lahoz. "A Coupled Reactive-Transport Model for Electrokinetic Remediation." In Electrokinetics Across Disciplines and Continents. Springer International Publishing, 2016. http://dx.doi.org/10.1007/978-3-319-20179-5_13.

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Bringedal, Carina. "A Conservative Phase-Field Model for Reactive Transport." In Finite Volumes for Complex Applications IX - Methods, Theoretical Aspects, Examples. Springer International Publishing, 2020. http://dx.doi.org/10.1007/978-3-030-43651-3_50.

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Dwivedi, Dipankar, Jinyun Tang, Katerina Georgiou, Stephany S. Chacon, and William J. Riley. "11. Abiotic and Biotic Controls on Soil Organo–Mineral Interactions: Developing Model Structures to Analyze Why Soil Organic Matter Persists." In Reactive Transport in Natural and Engineered Systems, edited by Jennifer Druhan and Christophe Tournassat. De Gruyter, 2019. http://dx.doi.org/10.1515/9781501512001-012.

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Llobera, I. Benet, C. Ayora, and J. Carrera. "RETRASO, a parallel code to model REactive TRAnsport of SOlutes." In Computational Methods for Flow and Transport in Porous Media. Springer Netherlands, 2000. http://dx.doi.org/10.1007/978-94-017-1114-2_13.

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Vogel, Heike, D. Bäumer, M. Bangert, K. Lundgren, R. Rinke, and T. Stanelle. "COSMO-ART: Aerosols and Reactive Trace Gases Within the COSMO Model." In Integrated Systems of Meso-Meteorological and Chemical Transport Models. Springer Berlin Heidelberg, 2010. http://dx.doi.org/10.1007/978-3-642-13980-2_6.

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Bastidas, Manuela, Carina Bringedal, and Iuliu Sorin Pop. "Numerical Simulation of a Phase-Field Model for Reactive Transport in Porous Media." In Lecture Notes in Computational Science and Engineering. Springer International Publishing, 2020. http://dx.doi.org/10.1007/978-3-030-55874-1_8.

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Schultheiß, Annika L., Ravi A. Patel, and Frank Dehn. "A Probabilistic Approach to Service Life Prediction: Comparing a Reactive Transport Model with the fib Chloride Model." In RILEM Bookseries. Springer Nature Switzerland, 2024. http://dx.doi.org/10.1007/978-3-031-70281-5_38.

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Bacon, Diana H., and B. Peter McGrail. "Source Term Analysis for Hanford Low-Activity Tank Waste using the Storm Code: A Coupled Unsaturated Flow and Reactive Transport Model." In Science and Technology for Disposal of Radioactive Tank Wastes. Springer US, 1998. http://dx.doi.org/10.1007/978-1-4899-1543-6_31.

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Conference papers on the topic "Reactive transport model"

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Sridhar, N., D. S. Dunn, and M. Seth. "Application of a General Reactive Transport Model to Predict Environment under Disbonded Coatings." In CORROSION 2000. NACE International, 2000. https://doi.org/10.5006/c2000-00366.

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Abstract Understanding the evolution of the chemical environment and potential inside a disbonded region is essential to a quantitative risk assessment of corrosion and stress corrosion cracking of pipelines. A general reactive transport model is presented in this paper that enables calculation of the time evolution of chemistry and potential under disbonded coating with an applied cathodic potential. The model predictions are compared to a variety of experimental observations reported in the literature. It is shown that the predicted pH is the result of competing anodic dissolution and cathodic reactions. The pH in the crevice increases with more negative external cathodic potential. The pH increases with a decrease in crevice gap, but the effect is less pronounced at more negative potentials. The presence of CO2 results in lower pH at short time periods, but after a few thousand hours the pH is determined by the cathodic potential. The agreement between model and experiments is generally better for simple boundary conditions and highly conductive solutions. Further improvements in model development are identified.

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Robbins, Winston, Sridhar Srinivasan, Abbey Wing, and Gerrit Buchheim. "An Enhanced Prediction Model for Simultaneous Naphthenic Acid and Sulfidic Corrosion Quantification." In CONFERENCE 2022. AMPP, 2022. https://doi.org/10.5006/c2022-17901.

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Abstract Refinery operators face increasingly complex challenges in managing integrity of process units and assets – driven by the goal to achieve operational excellence and maximize asset performance while minimizing costs and maintaining the highest safety standards. Naphthenic acids (NAP) and organic sulfur compounds (OSC) present in crude oils pose serious hot oil corrosion problems in oil refineries, especially with the increase in processing of lower-quality, opportunity crudes. In oil at 400-750F (204-400C), simultaneous naphthenic acid plus sulfidation reactions (SNAPS) remove iron (Fe) from steel surfaces. In Corrosion/2021, the authors introduced a molecular mechanistic model that quantifies and predicts SNAPS corrosion rates. The current paper describes the molecular basis of the model’s reactions, kinetics, and mass transport to vessel walls. Unlike empirical industry correlation models, the new model takes a radically different, molecular view of hot oil corrosion. The model captures concurrent reaction rates among carbon steel, NAP, OSC, and corrosion products. Competitive adsorption between NAP and OSC and the role of a nano-particulate barrier layer result in para-linear algorithms. Factors are applied to compensate for the reduction of iron surface availability from alloys. Inputs include typical refinery operating / process parameters, oil composition and properties commonly available in a refinery. The model predicts instantaneous and average corrosion rates as well as cumulative metal loss while incorporating reactions simultaneously generating and depleting a “barrier layer”. This is accomplished by including additional steps in the NAP and OSC reaction mechanisms. The effect of flow conditions on corrosion kinetics is determined in terms of mass transport or accelerated mass transport of reactive species toward the vessel walls.

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Wing, Abbey, Gerrit Buchheim, Winston Robbins, and Frank Sapienza. "Introducing an Innovative Simultaneous Naphthenic Acid, Sulfidation and Mass Transport Corrosion Model for Crudes and Sidestreams." In CORROSION 2021. AMPP, 2021. https://doi.org/10.5006/c2021-16755.

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Abstract Naphthenic acid (NAP) and reactive sulfur (RS) species present in crude oils pose serious corrosion problems in oil refineries, especially with the increase in processing of low-quality, opportunity crudes. This new simultaneous NAP, RS and mass transport corrosion model treats reactions in terms of formation/depletion of a solid barrier layer, and mass transport by turbulent acceleration due to velocity/viscosity effects on fluid boundary layers. This model includes additional reactions previously ignored by other crude models. The model utilizes generally available refinery operating parameters and fluid analyses. The model yields dynamic results by calculating corrosion rates as the surface barrier layer and fluid boundary layers are changing in thickness over time. The model was developed based on open literature, and has been benchmarked against laboratory and refinery case studies. The new model provides more precise corrosion prediction to enable improved decisions regarding alloy upgrading, inspection, failure assessments, and crude economics.

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Robbins, Winston, Sridhar Srinivasan, and Gerrit Buchheim. "Predicting Hot Oil Corrosion: a Framework for Quantifying Reactive Organic Sulfur Compounds in Crude Unit Process Streams." In CONFERENCE 2023. AMPP, 2023. https://doi.org/10.5006/c2023-19105.

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Abstract Sulfur has long been recognized to contribute to many forms of corrosion in petroleum refining. One of the most common and least understood forms of corrosion is hot oil sulfidation, i.e., localized wall thinning by reactive organic sulfur compounds (ROSC) in CDU and VDU operations. In oil at 400-750F (204-400C), Simultaneous Naphthenic Acid alongside Sulfidation (SNAPS) reactions remove iron (Fe) from steel surfaces. Discrepancies in observed corrosion among refinery operators (through inspection) and laboratory testing are frequently due to differences in sulfur analyses of oils. In Corrosion/2021, the authors introduced a molecular mechanistic model that quantifies and predicts SNAPS corrosion rates. During Corrosion/2022, we presented a mechanistic corrosion prediction framework describing the molecular basis of the model’s reactions, kinetics, and mass transport of ROSC to vessel walls. The model uses liquid phase concentrations of sulfides and mercaptans rather than H2S as a proxy for predicting sulfidation. Recent work has confirmed that sulfides account for 1/3 of total % S. Thus, total %S and ppm mercaptan S are used as inputs for ROSC in the model. Historically, ROSC were considered to react with steel after thermally decomposing to hydrogen sulfide (H2S). Although thermal H2S evolution was considered a better indicator of corrosion potential than total wt% of S (%S), empirical industry-wide surveys use %S and temperature for alloy selection. Published API and NACE guidelines use %S and temperature in “thinning tables” for sulfidation with and without naphthenic acids (NAP). However, model S compounds have been shown to react more rapidly than H2S with steel in the vapor phase at hot oil temperatures. Direct reaction of model ROSC in oils has likewise been demonstrated in the liquid phase with short residence time flow-through autoclaves. Nevertheless, some industry JIP models still use “H2S partial pressure” as a proxy for reactive S for inputs into prediction models, even though it is now well understood that H2S is a secondary byproduct stemming from decomposition of unreacted ROSC. Model ROSC used in laboratory studies differ substantially from those identified in refinery streams by advanced characterization of refinery oils. Evaluation of the sulfur functional group concentrations found in typical crude oils reveals that with the 1/3rd rule in place of quantitative measurement of total % S and ppm mercaptan S in petroleum stream is necessary and sufficient for sulfidation prediction. Key Takeaways: Sulfidation corrosion occurs by direct heterolytic reaction of ROSC with metal surface.ROSC can be estimated as the sum of sulfides (= 1/3 of total %S) and ppm mercaptan S.Quantitative ROSC is a more reliable corrosion predictor than H2S partial pressure.

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King, Fraser, Miroslav Kolar, Peter Maak, and Peter Keech. "Simulation of the Anaerobic Corrosion of Carbon Steel Used Fuel Containers and the Impact of Corrosion Products on Other Barriers in the Repository." In CORROSION 2013. NACE International, 2013. https://doi.org/10.5006/c2013-02735.

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Abstract A model has been developed to predict the anaerobic corrosion behaviour of carbon steel used fuel containers in a sealed deep geological repository. The Steel Corrosion Model Version 1.0 (SCM V1.0) is based on a series of one-dimensional reactive-transport equations that describe the various mass-transport, redox, adsorption/desorption, precipitation/dissolution, and chemical speciation processes of each of the species considered in the model. Solution of these equations involves the use of a mixed-potential model based on the electrochemical reactions involved in the corrosion of the container, from which the time dependent corrosion rate and corrosion potential can be predicted, leading to an estimate of the container lifetime. The effects of film formation, interaction of Fe(II) ions with the bentonite sealing materials, gas generation and transport, and of the slow saturation of the repository by ground water are also simulated by the model. A series of simulations has been performed to predict the long-term corrosion behaviour of the container. Predicted mean corrosion rates are of the order of 1 μm·a-1 and are consistent with values measured experimentally and those derived from the study of archaeological artifacts. The model results suggest that gaseous H2 will be formed in the repository and periodically released through the sealing materials. Although some alteration of the clay is predicted to occur due to reactions with Fe(II) species, the long-term sealing function of the bentonite buffer material is retained.

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Wang, Hongwei, Ji-Yong Cai, and William Paul Jepson. "CO2 Corrosion Mechanistic Modeling and Prediction in Horizontal Slug Flow." In CORROSION 2002. NACE International, 2002. https://doi.org/10.5006/c2002-02238.

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Abstract This paper presents a CO2 corrosion mechanistic model specifically developed for the horizontal multiphase slug flow. It covers electrochemical reactions at the steel surface, transport of reactive species between the metal surface and the bulk, and the chemistry in the bulk solution. The special mass transfer correlations in slug flow were applied in this model. The model can predict the corrosion rate in horizontal slug flow. Comparison with laboratory experimental corrosion results revealed that it could help the understanding of the internal corrosion of horizontal pipeline under slug flow condition. Furthermore, this model shows that the Froude number and the slug frequency are two important factors influencing the internal corrosion rates under multiphase slug flow. This provides an insight for the pipeline design and production under multiphase slug flow.

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Nordman, H., and J. Weiland. "Reactive drift wave model for tokamak transport." In U.S.-Japan workshop on ion temperature gradient-driven turbulent transport. AIP, 1994. http://dx.doi.org/10.1063/1.44511.

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Oliveira, Beñat, Juan Carlos Afonso, Marthe Klöcking, and Romain Tilhac. "A Disequilibrium Reactive Transport Model for Mantle Magmatism." In Goldschmidt2020. Geochemical Society, 2020. http://dx.doi.org/10.46427/gold2020.1992.

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Painter, Scott, Phong Le, and Saubhagya Rathore. "A multiscale model for reactive transport in river networks." In Goldschmidt2023. European Association of Geochemistry, 2023. http://dx.doi.org/10.7185/gold2023.20721.

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Chapwanya, Michael, John M. Stockie, Theodore E. Simos, George Psihoyios, and Ch Tsitouras. "A Model for the Reactive Transport and Self-Desiccation in Concrete." In NUMERICAL ANALYSIS AND APPLIED MATHEMATICS: International Conference on Numerical Analysis and Applied Mathematics 2009: Volume 1 and Volume 2. AIP, 2009. http://dx.doi.org/10.1063/1.3241368.

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Reports on the topic "Reactive transport model"

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Druhan, Jennifer. A radioisotope ‐ enabled reactive transport model for deep vadose zone carbon. Office of Scientific and Technical Information (OSTI), 2022. http://dx.doi.org/10.2172/1902870.

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Zavarin, M., S. K. Roberts, T. P. Rose, and D. L. Phinney. Validating Mechanistic Sorption Model Parameters and Processes for Reactive Transport in Alluvium. Office of Scientific and Technical Information (OSTI), 2002. http://dx.doi.org/10.2172/15002138.

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Engel, D. W., B. P. McGrail, J. A. Fort, and J. S. Roberts. Development and feasibility of a waste package coupled reactive transport model (AREST-CT). Office of Scientific and Technical Information (OSTI), 1994. http://dx.doi.org/10.2172/61009.

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Yeh, G. T., and V. S. Tripathi. HYDROGEOCHEM: A coupled model of HYDROlogic transport and GEOCHEMical equilibria in reactive multicomponent systems. Office of Scientific and Technical Information (OSTI), 1990. http://dx.doi.org/10.2172/6230985.

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Smith, M. M., Y. Hao, L. H. Spangler, K. Lammers, and S. A. Carroll. Validation of a reactive transport model for predicting porosity and permeability evolution in carbonate core samples. Office of Scientific and Technical Information (OSTI), 2018. http://dx.doi.org/10.2172/1579604.

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Viswanathan, H. S. Modification of the finite element heat and mass transfer code (FEHM) to model multicomponent reactive transport. Office of Scientific and Technical Information (OSTI), 1996. http://dx.doi.org/10.2172/279704.

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Viswanathan, H. S. Modification of the finite element heat and mass transfer code (FEHMN) to model multicomponent reactive transport. Office of Scientific and Technical Information (OSTI), 1995. http://dx.doi.org/10.2172/541823.

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Lichtner, Peter C., Glenn E. Hammond, Chuan Lu, et al. PFLOTRAN User Manual: A Massively Parallel Reactive Flow and Transport Model for Describing Surface and Subsurface Processes. Office of Scientific and Technical Information (OSTI), 2015. http://dx.doi.org/10.2172/1168703.

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Zhang, Guoxiang, Nicolas Spycher, Tianfu Xu, Eric Sonnenthal, and Carl Steefel. Reactive Geochemical Transport Modeling of Concentrated AqueousSolutions: Supplement to TOUGHREACT User's Guide for the PitzerIon-Interaction Model. Office of Scientific and Technical Information (OSTI), 2006. http://dx.doi.org/10.2172/919388.

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Rockhold, Mark, Diana Bacon, Vicky Freedman, Kyle Parker, Scott Waichler, and Mark Williams. System-Scale Model of Aquifer, Vadose Zone, and River Interactions for the Hanford 300 Area - Application to Uranium Reactive Transport. Office of Scientific and Technical Information (OSTI), 2013. http://dx.doi.org/10.2172/1149674.

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