Reactive transport in porous media:
Gespeichert in:
| Format: | Buch |
|---|---|
| Sprache: | English |
| Veröffentlicht: |
Washington, DC
Mineralogical Soc. of America
1996
|
| Schriftenreihe: | Reviews in mineralogy
34 |
| Schlagworte: | |
| Online-Zugang: | Inhaltsverzeichnis |
| Beschreibung: | XIII, 438 S. graph. Darst. |
| ISBN: | 0939950421 |
Internformat
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Datensatz im Suchindex
| _version_ | 1805078144262078464 |
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| adam_text |
REACTIVE TRANSPORT IN POROUS MEDIA
TABLE OF CONTENTS, RlM VOLUME 34
Page
Foreword. iii
Preface. iii
Chapter 1 P. C. Lichtner
Continuum formulation of multicomponent-multiphase
reactive Transport
Introduction. 1
Continuum Hypothesis. 2
Darcy'sLaw. 4
General Conservation Law. 5
Conservation of mass. 7
Partially saturated porous medium. 8
Solids. 8
Conservation of energy. 9
Chemical Reactions. 10
The law of definite proportions. 10
Source/sink term. 12
Reaction rates. 14
Homogeneous reactions. 14
Heterogeneous reactions—moving boundary problem. 14
Surface area. 16
Boundary layer. 17
Local chemical equilibrium. 18
Multicomponent Reactive Transport Equations. 18
Canonical form. 19
Thermodynamic databases. 22
Relation between source terms. 23
Local partial equilibrium. 23
Linearly dependent reactions. 27
Multicomponent Reactive Transport Equations. 28
Pure liquid fluid phase. 29
Ion-exchange reactions. 30
Two-phase fluid flow. 32
Multicomponent systems. 35
Richards equation. 35
Physical interpretation of the generalized concentration and flux. 36
Example: Partitioning between aqueous and gaseous phases. 38
Asymptotics, Local Equilibrium and Ghost Zones. 40
Scaling. 40
Ghost zones. 43
Quasi-stationary State Approximation. 44
Single Component System. 47
Transient formulation. 47
Transient and stationary state solution. 48
Quasi-stationary state approximation. 50
Analytical solution. 51
Special Topics. 52
VI
Charge conservation. 52
Species-dependent diffusion coefficients. 54
Charge conservation and sorption. 56
Ion-exchange. 56
Surface complexation model. 57
Multicomponent system. 58
Interpreting results of reactive transport simulations. 59
Inverse problem. 61
Applications. 62
Application to acid mine drainage and pyrite oxidation. 63
Poços de Caldas redox front migration—The presence of a gap. 67
Heterogeneous porous media. 71
Reaction instability. 74
Hydrothermal system. 76
Concluding Remarks. 77
Acknowledgments. 78
References. 79
Chapter 2 C. I. Steefel and K. T. B. MacQuarrie
Approaches to modeling of
Reactive Transport in porous Media
Introduction. 83
Reaction Algorithms for Multicomponent Systems. 85
Mathematical descriptions of reaction systems. 85
Dependent chemical reactions. 89
Including equilibrium reactions. 90
Treatment of Temporal Derivatives. 91
Formulating and Solving the Chemical Reaction Equations. 93
Fully kinetic formulations. 93
Simulating mixed equillibrium-kinetic systems with kinetic
formulations. 94
Numerical packages for fully kinetic formulations. 97
Mixed kinetic-equilibrium (DAE) systems. 97
Decoupled approaches for mixed kinetic-equilibrium systems. 97
Modeling equilibrium systems. 98
Including mineral equilibria. 99
Changing basis sets. 99
Solving equilibrium problems with minimization methods.100
Solving the nonlinear equations.100
Newton-Raphson method.100
Computing the Jacobian matrix.102
Modeling Transport Processes.102
Finite difference methods for spatial discretization.103
Finite difference approximations.103
Grid Peclet number.105
Courant number.106
Amplitude and phase errors.106
Finite element methods for spatial discretization.106
High-resolution spatial schemes.109
Example of reactive transport in a physically heterogeneous
porous media.110
Methods for Coupling Reaction and Transport.110
One-step or global implicit approach.Ill
Sequential non-iterative approach (SNIA).113
vu
Strang splitting.114
Sequential iteration approach (SIA).114
Potential numerical problems with the SIA method.115
Comparison of coupling schemes.116
Example involving first-order decay.116
Example involving equilibrium adsorption.116
Example involving Monod-kinetics.117
Example of multicomponent aqueous and surface complexation.120
Summary of results from method comparisons.121
Summary.124
Acknowledgments.125
References.125
Chapter 3 E. H. Oelkers
Physical and Chemical Properties of Rocks and
Fluids for Chemical Mass Transport calculations
Introduction.131
Permeability or Hydraulic Conductivity.131
(Glossary of major symbols).132
Permeability in sedimentary rocks.136
Permeability in igneous and metamorphic rocks.144
Permeability as a function of pressure and temperature
in crystalline rocks.146
Aqueous Diffusion.147
Tortuosity and formation factors.147
Diffusional transport in electrolyte solutions.148
Estimation of aqueous tracer diffusion coefficients.152
Uphill and downhill diffusion in electrolyte solutions.156
Mechanical and Hydrodynamic Dispersion.157
Laboratory scale dispersion.158
Field scale dispersion (Macrodispersion).162
Rates of Mineral/Water Interactions.166
Reactive surface area.168
Variation of mineral dissolution/crystallization rates with chemical affinity. 169
Variation of dissolution rates as a function of pH.177
Variation of rates in the presence of organic acids.180
Conclusions.181
Acknowledgments.182
References.182
Chapter 4 C. A. J. Appelo
Multicomponent ion Exchange and
Chromatography in natural Systems
Introduction.193
Exchange Equilibria and Calculations.194
Exchange equations.195
Determination of exchangeable cations.198
Chromatographie Patterns.200
Single solute transport, broadening fronts.200
Sharp fronts.203
vm
Two-cation exchange.204
Column elution curves.205
Sorption isotherms from elution curves.206
Multicomponent Chrom atography.210
Self-similar solution.211
Field Examples of Ion Chromatography.214
The case by Valocchi et al. (1981).214
Side reactions in the Valocchi case.216
Inverting water compositions.218
Effects of salinity pulses.218
Freshening of saline aquifers.221
Summary.223
(Symbols).224
Acknowledgments.224
References.225
Chapter 5 D. L. Suarez and J. Simunek
Solute transport modeling under
Variably Saturated Water Flow Conditions
Introduction.229
Unsaturated Water Flow.229
Governing equation.229
Hydraulic characteristics.230
Chemical effects on hydraulic conductivity.231
Root Water Uptake and Root Growth.234
Root growth.235
Heat Transport.237
Concentration/Production/Transport of Carbon Dioxide.237
Carbon dioxide production.238
Carbon dioxide transport.238
Reactive Single Component Solute Transport.241
Local equilibrium models.241
Nonequilibrium models.241
Coupled Water Flow and Multicomponent Models.244
Equilibrium models.244
Generalized models.246
Models with specified chemistry.247
UNSATCHEM Chemical Model.249
Calcite precipitation.249
Precipitation of gypsum.251
Magnesium precipitation.252
Precipitation of nesquehonite and hydromagnesite.252
Precipitation of sepiolite.253
Silicate weathering.254
Cation exchange.255
Anion adsorption.256
Example Simulations Using UNSATCHEM.257
Future Developments.264
References.264
IX
Chapter 6 A. F. B. Tompson K. J. Jackson
Reactive Transport in Heterogeneous Systems:
An Overview
Introduction.269
Some Background from a Hydrologie Perspective.270
Typical setting.270
Hydrologie impacts of heterogeneity.271
Describing and measuring spatial heterogeneity.274
Correlating random fields.275
Example.277
Other SRF methods.277
Depositional and other geometric models.278
Dealing with physical heterogeneity.278
Homogenization.278
Direct simulation.279
The Concept of Chemical Heterogeneity.280
Reactions in porous media.280
Reactions and heterogeneity.281
Example 1 : Chemical heterogeneity and the aqueous geochemistry.282
Scenario 1.282
Scenario 2.282
Scenario 3.282
Example 2: Chemical heterogeneity and contaminant mobility.283
Sorption and retardation.283
Chemical heterogeneity and sorption.284
Chemical heterogeneity impacts.287
Looking at the Role of Multicomponent Systems.288
A more complicated example system.288
Approximate geochemical model.289
Equilibrium speciation.291
Transport formulation and simulations.293
Simulation strategy.294
Basic configuration.295
Modified correlation.295
Modified goethite distribution.297
Modified source composition.297
A final remark.300
A Field Example Involving Bioremediation.303
Biostimulation.304
Bioaugmentation.304
Bioaugmentation field test.305
Summary.308
Acknowledgments.308
References.308
Chapter 7 B. E. Rittmann J. M. VanBriesen
Microbiological Processes in Reactive Modeling
Introduction.311
Microbiological Reactions.312
Primary metabolism.312
Special status of oxygen.314
Secondary utilization.315
Kinetics.315
Active biomass.316
Electron-acceptor substrate.317
Creating mass balance equations.319
Macroscopic versus biofüm modeling.320
Chemical Reactions Related to Subsurface Microbiology.320
Acid, base and complexation reactions.321
Interactions between bulk phase reactions and biodégradation.321
Modeling bulk phase reactions.323
Additional chemical reactions in the subsurface.327
Modeling Examples.327
Conclusions.332
Acknowledgments.332
References.332
Chapter 8 P. Van Cappellen and J.-F. Gaillard
BlOGEOCHEMICAL DYNAMICS IN AQUATIC SEDIMENTS
Introduction.335
Aquatic Sediments: Background.336
Aquatic sediments as porous media.336
Aquatic sediments as biogeochemical reactors.337
Spatial and temporal scales of early diagenesis.339
Trends in field studies.340
Early Diagenetic Modeling.342
Historical perspective.342
The continuum approach.344
Recipe for a multicomponent early diagenetic model.345
Transport Processes in Aquatic Sediments.345
Ionic and molecular diffusion.346
Molecular diffusion: The Stokes-Einstein equation.346
Ionic diffusion: The multicomponent approach.347
Limiting cases.350
Porosity and tortuosity.351
Biological mixing.353
Irrigation.356
Chemical Processes in Aquatic Sediments.358
Kinetics of organic matter degradation.359
Monod kinetics.360
Inhibition and competition.362
Akinetic model for organic matter degradation.363
Secondary reactions.366
Continuity Equations.368
Application.369
Conclusions.370
Acknowledgments.371
References.371
n
Chapter 9 P. Glynn J. Brown
Reactive Transport Modeling
of acidic Metal-Contaminated Ground Water
at a Site with Sparse Spatial Information
Introduction.377
Inverse Geochemical Modeling: Basic Theory.378
Mathematical formulation: Inverse modeling with the NETPATH
computer code.378
Inverse modeling accounting for uncertainties, water and proton mass-
balances: The PHREEQC code.380
Assumptions used in inverse modeling.382
Knowledge of flowpaths and the assumption of a steady-
state ground-water flow field.382
The assumption of chemical steady-state.383
How does "mixing" occur in ground-water systems?.384
Forward Geochemical Modeling: The PHREEQM and PHREEQC Reactive
Transport Codes.385
The Pinal Creek Basin Site: Brief Description.387
Geology.389
Geohydrology.390
Inverse Geochemical Modeling at the Pinal Creek Site.390
Inverse modeling with NETPATH.391
Examination of end-member waters and their conservative
constituents.391
The thermodynamic state of the end-member waters.392
NETPATH inverse modeling: First simulation results.394
The second NETPATH simulation.398
The third NETPATH simulation.398
The fourth NETPATH simulation.398
The fifth and sixth NETPATH simulations.400
Conclusions from the NETPATH simulations.400
Inverse geochemical modeling with PHREEQC.400
Reactive Transport Modeling at the Pinal Creek Site.405
The ground-water velocity field.406
Transport processes and contaminant dilution.406
First simulation example: The Brown (1996) 1-D reactive transport model
for the Pinal Creek basin.407
Second simulation example: The Glynn, Engesgaard and Kipp (1991)
1-D reactive transport model.408
A 1-D reactive-transport sensitivity analysis on the movement of
pH- and pe-controlling mineral fronts.412
A simple model for advective reactive transport of a
dissolution front: The MnO2 dissolution front.414
Determination of the initial MnO2 and carbonate mineral
concentrations.415
Setup of the 1-D reactive transport simulations.416
Simulation results: Movement of the Fe(II)-
rich waters and of the MnO2 dissolution front.418
Simulation results: Evolution of the low-pH waters.419
The effect of the initial carbonate to initial Mn( 2 ratio on the
evolution of the low-pH waters.421
Influence of the aluminum mineral allowed to precipitate on the
evolution of the low-pH waters.422
xu
Effects of the irreversible dissolution of Ca- and Mg-silicates
on the evolution of low-pH Fe(II)-rich waters.424
The effect of not allowing rhodochrosite precipitation.425
The CO2 open system simulations.427
The effect of longitudinal dispersion.427
The influence of ion exchange and surface-complexation
sorption processes.428
Other minor effects on the evolution of the low-pH waters.430
Comparison of the reactive transport simulation results with
observations at the Pinal Creek site.431
How to obtain U.S. Geological Survey computer
codes and the PHREEQM code.436
Conclusions.433
Acknowledgments.436
References.436
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| genre_facet | Konferenzschrift 1996 Golden Colo. |
| id | DE-604.BV011085380 |
| illustrated | Illustrated |
| indexdate | 2024-07-20T06:24:25Z |
| institution | BVB |
| isbn | 0939950421 |
| language | English |
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| physical | XIII, 438 S. graph. Darst. |
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| series | Reviews in mineralogy |
| series2 | Reviews in mineralogy |
| spelling | Reactive transport in porous media ed. by Peter C. Lichtner ... Washington, DC Mineralogical Soc. of America 1996 XIII, 438 S. graph. Darst. txt rdacontent n rdamedia nc rdacarrier Reviews in mineralogy 34 Poröser Stoff (DE-588)4046811-2 gnd rswk-swf Transportprozess (DE-588)4185932-7 gnd rswk-swf Geochemie (DE-588)4020198-3 gnd rswk-swf (DE-588)1071861417 Konferenzschrift 1996 Golden Colo. gnd-content Geochemie (DE-588)4020198-3 s Poröser Stoff (DE-588)4046811-2 s Transportprozess (DE-588)4185932-7 s DE-604 Lichtner, Peter C. Sonstige oth Reviews in mineralogy 34 (DE-604)BV000002349 34 HBZ Datenaustausch application/pdf http://bvbr.bib-bvb.de:8991/F?func=service&doc_library=BVB01&local_base=BVB01&doc_number=007425266&sequence=000002&line_number=0001&func_code=DB_RECORDS&service_type=MEDIA Inhaltsverzeichnis |
| spellingShingle | Reactive transport in porous media Reviews in mineralogy Poröser Stoff (DE-588)4046811-2 gnd Transportprozess (DE-588)4185932-7 gnd Geochemie (DE-588)4020198-3 gnd |
| subject_GND | (DE-588)4046811-2 (DE-588)4185932-7 (DE-588)4020198-3 (DE-588)1071861417 |
| title | Reactive transport in porous media |
| title_auth | Reactive transport in porous media |
| title_exact_search | Reactive transport in porous media |
| title_full | Reactive transport in porous media ed. by Peter C. Lichtner ... |
| title_fullStr | Reactive transport in porous media ed. by Peter C. Lichtner ... |
| title_full_unstemmed | Reactive transport in porous media ed. by Peter C. Lichtner ... |
| title_short | Reactive transport in porous media |
| title_sort | reactive transport in porous media |
| topic | Poröser Stoff (DE-588)4046811-2 gnd Transportprozess (DE-588)4185932-7 gnd Geochemie (DE-588)4020198-3 gnd |
| topic_facet | Poröser Stoff Transportprozess Geochemie Konferenzschrift 1996 Golden Colo. |
| url | http://bvbr.bib-bvb.de:8991/F?func=service&doc_library=BVB01&local_base=BVB01&doc_number=007425266&sequence=000002&line_number=0001&func_code=DB_RECORDS&service_type=MEDIA |
| volume_link | (DE-604)BV000002349 |
| work_keys_str_mv | AT lichtnerpeterc reactivetransportinporousmedia |