Reactive transport in porous media
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| Sprache: | English |
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Washington, DC
Mineralogical Soc. of America
1996
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| Schriftenreihe: | Reviews in mineralogy
34 |
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| 245 | 1 | 0 | |a Reactive transport in porous media |c ed. by Peter C. Lichtner ... |
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Datensatz im Suchindex
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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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| oclc_num | 243846933 |
| open_access_boolean | |
| owner | DE-703 DE-355 DE-BY-UBR DE-12 DE-91G DE-BY-TUM DE-19 DE-BY-UBM DE-29 DE-83 DE-11 DE-188 DE-B16 DE-M490 DE-29T |
| owner_facet | DE-703 DE-355 DE-BY-UBR DE-12 DE-91G DE-BY-TUM DE-19 DE-BY-UBM DE-29 DE-83 DE-11 DE-188 DE-B16 DE-M490 DE-29T |
| physical | XIII, 438 S. graph. Darst. |
| publishDate | 1996 |
| publishDateSearch | 1996 |
| publishDateSort | 1996 |
| publisher | Mineralogical Soc. of America |
| record_format | marc |
| series | Reviews in mineralogy |
| series2 | Reviews in mineralogy |
| spellingShingle | Reactive transport in porous media Reviews in mineralogy Poröser Stoff (DE-588)4046811-2 gnd Geochemie (DE-588)4020198-3 gnd Transportprozess (DE-588)4185932-7 gnd |
| subject_GND | (DE-588)4046811-2 (DE-588)4020198-3 (DE-588)4185932-7 (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 Geochemie (DE-588)4020198-3 gnd Transportprozess (DE-588)4185932-7 gnd |
| topic_facet | Poröser Stoff Geochemie Transportprozess 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 |