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Geochemical Modeling of Groundwater, Vadose and Geothermal Systems [Kietas viršelis]

Edited by (USQ, Toowoomba, Australia & KTH, Stockholm, Sweden), Edited by
  • Formatas: Hardback, 332 pages, aukštis x plotis: 246x174 mm, weight: 816 g
  • Serija: Multiphysics Modeling
  • Išleidimo metai: 23-Dec-2011
  • Leidėjas: CRC Press
  • ISBN-10: 0415668107
  • ISBN-13: 9780415668101
Kitos knygos pagal šią temą:
Geochemical Modeling of Groundwater, Vadose and Geothermal SystemsDidesnis paveikslėlis
  • Formatas: Hardback, 332 pages, aukštis x plotis: 246x174 mm, weight: 816 g
  • Serija: Multiphysics Modeling
  • Išleidimo metai: 23-Dec-2011
  • Leidėjas: CRC Press
  • ISBN-10: 0415668107
  • ISBN-13: 9780415668101
Kitos knygos pagal šią temą:
Pastovi nuoroda: https://www.kriso.lt/db/9780415668101.html
Raktažodžiai:
Geochemical modeling is an important tool in environmental studies, and in the areas of subsurface and surface hydrology, pedology, water resources management, mining geology, geothermal resources, hydrocarbon geology, and related areas dealing with the exploration and extraction of natural resources.

The book fills a gap in the literature through its discussion of geochemical modeling, which simulates the chemical and physical processes affecting the distribution of chemical species in liquid, gas, and solid phases. Geochemical modeling applies to a diversity of subsurface environments, from the vadose zone close to the Earths surface, down to deep-seated geothermal reservoirs.

This book provides the fundamental thermodynamic concepts of liquid-gas-solid phase systems. It introduces the principal types of geochemical models, such as speciation, reaction-path or forward, inverse- and reactive-transport models, together with examples of the most common codes and the best-practices for constructing geochemical models. The physical laws describing homogeneous and heterogeneous chemical reactions, their kinetics, and the transport of reactive solutes are presented. The partial differential or algebraic equations representing these laws, and the principal numerical methods that allow approximate solutions of these equations that can provide useful solutions to model different geochemical processes, are discussed in detail. Case studies applying geochemical models in different scientific areas and environmental settings, conclude the book.

The book is addressed to students, teachers, other professionals, and to the institutions involved in water, geothermal and hydrocarbon resources, mining, and environmental management. The book should prove useful to undergraduate and graduate students, postgraduates, professional geologists and geophysicists, engineers, environmental scientists, soil scientists, hydrochemists, and others interested in water and geochemistry.
About the book series vii
Editorial board of the book series ix
Contributors xvii
Foreword xix
Editors' preface xxi
About the editors xxv
Acknowledgements xxvii
Section 1 Introduction to groundwater geochemistry and fundamentals of hydrogeochemical modeling
1 Hydrogeochemistry principles for geochemical modeling (J. Bundschuh & O. Sracek)
3(24)
1.1 Sampling and analysis of water, solids and gases
3(7)
1.1.1 Measurement of field parameters
5(2)
1.1.2 Filtration and preservation of water samples
7(1)
1.1.3 Sampling of solid materials
8(1)
1.1.4 Sampling of gases
9(1)
1.2 Introduction to thermodynamics
10(5)
1.3 Chemical composition of precipitation
15(1)
1.4 Hydrochemical processes
16(6)
1.4.1 Introduction
16(1)
1.4.2 Oxidation-reduction reactions
16(1)
1.4.3 Organic matter decomposition, photosynthesis and aerobic respiration
17(1)
1.4.4 Nitrification and denitrification
17(1)
1.4.5 Sorption
18(4)
1.5 Kinetics
22(5)
2 Thermodynamics of gas and mineral solubility in the unsaturated-zone water (L. Mercury & M. Zilberbrand)
27(18)
2.1 Introduction
27(1)
2.2 Background
27(6)
2.2.1 Capillary water
27(3)
2.2.2 "Capillarizing" the water by the dryness of the soil atmosphere
30(1)
2.2.3 Capillarity and size of pores
31(1)
2.2.4 Capillary water: stable or metastable?
32(1)
2.3 Capillary thermodynamics
33(3)
2.3.1 Capillary solutions and the gas-solutions equilibria
33(1)
2.3.2 Solids in capillary situations
34(1)
2.3.3 Thermodynamic modeling of reactions in capillary systems
34(1)
2.3.4 Simplified modeling of salt solubility in capillary systems
35(1)
2.4 Illustrations in natural settings
36(3)
2.4.1 Capillarity and mineralogy of desert roses
36(2)
2.4.2 Capillarity and the dissolution of gases
38(1)
2.5 Hydrogeochemical modeling in the unsaturated zone
39(1)
2.6 Conclusions
40(5)
3 Governing equations and solution algorithms for geochemical modeling (C. Ayora, M. W. Saaltink & J. Carrera)
45(38)
3.1 The formulation of reactions
45(13)
3.1.1 Species, reactions and stoichiometric coefficients
45(2)
3.1.2 Equilibrium reactions in terms of the stoichiometric matrix
47(2)
3.1.3 Primary and secondary species
49(3)
3.1.4 Components and component matrix
52(1)
3.1.4.1 Method 1 (aqueous components)
53(4)
3.1.4.2 Method 2 (eliminate constant activity species)
57(1)
3.1.4.3 Other methods
57(1)
3.2 Homogeneous reactions
58(5)
3.2.1 Speciation calculations
59(1)
3.2.1.1 Algorithm 1
60(1)
3.2.1.2 Algorithm 2
61(2)
3.3 Heterogeneous reactions
63(10)
3.3.1 Surface complexation reactions
63(5)
3.3.2 Cation exchange reactions
68(3)
3.3.3 Reactions with a solid phase
71(1)
3.3.4 Reactions with a gas phase
71(2)
3.4 Reaction paths
73(3)
3.5 Formulation of kinetic reactions
76(7)
4 Fluid flow, solute and heat transport equations (M. W. Saaltink, A. Yakirevich, J. Carrera & C. Ayora)
83(44)
4.1 Introduction
83(1)
4.2 Groundwater flow equations
83(9)
4.2.1 Single phase flow
84(1)
4.2.1.1 The conservation mass for the fluid
84(1)
4.2.1.2 The momentum mass balance equations for the fluid
84(3)
4.2.1.3 Flow equations
87(3)
4.2.2 Multiphase flow
90(1)
4.2.2.1 Multiphase system
90(2)
4.3 Transport of conservative solutes
92(5)
4.3.1 Advection, diffusion and dispersion
92(1)
4.3.1.1 Advection
92(1)
4.3.1.2 Diffusion
93(1)
4.3.1.3 Dispersion
94(2)
4.3.2 Transport equations of conservative solutes
96(1)
4.4 Heat transport equations
97(2)
4.4.1 Conduction and convection
97(1)
4.4.1.1 Heat conduction
97(1)
4.4.1.2 Heat convection
98(1)
4.4.2 Heat transport in single fluid phase systems
98(1)
4.4.3 Heat transport in multiple fluid phases systems
99(1)
4.5 Reactive transport
99(16)
4.5.1 The need for reactive transport: calcite dissolution in the fresh-salt water mixing zone
99(3)
4.5.2 Mass balance equations
102(4)
4.5.3 Constant activity species
106(2)
4.5.4 Analytical solution for a binary system: equilibrium reaction rates
108(1)
4.5.4.1 Problem statement
108(1)
4.5.4.2 Methodology of solution
109(3)
4.5.4.3 An analytical solution: pulse injection in a binary system
112(3)
4.6 The effect of heterogeneity and non-local formulations
115(12)
4.6.1 The limitations of traditional formulations and the need for upscaling
116(3)
4.6.2 Solution of reactive transport in MRMT formulations
119(8)
5 Numerical solutions of reactive transport equations (M. W. Saaltink, J. Carrera & C. Ayora)
127(16)
5.1 Introduction
127(1)
5.2 Methods for discretizing space and time
127(8)
5.2.1 Finite differences
127(1)
5.2.1.1 Fundamentals
127(2)
5.2.1.2 Application to conservative transport
129(2)
5.2.2 Finite elements
131(3)
5.2.3 Instability and numerical dispersion
134(1)
5.3 Methods for solving reactive transport equations
135(8)
5.3.1 Sequential Iteration Approach (SIA)
136(2)
5.3.2 Direct Substitution Approach (DSA)
138(2)
5.3.3 Comparison between SIA and DSA
140(3)
6 Elaboration of a geochemical model (M. Zilberbrand)
143(10)
6.1 Introduction
143(1)
6.2 Model types and the most popular existing software packages
143(2)
6.2.1 Speciation-solubility models
143(2)
6.2.2 Reaction-path models
145(1)
6.2.3 Inverse (mass-balance) models
145(1)
6.2.4 Reactive transport models
145(1)
6.3 Data required for geochemical modeling
145(2)
6.3.1 Data for speciation-solubility models
145(2)
6.3.2 Data for reaction-path models
147(1)
6.3.3 Data for inverse (mass-balance) models
147(1)
6.3.4 Data for reactive transport models
147(1)
6.4 Schematization and choice of thermodynamic database
147(2)
6.5 Modeling and interpretation of its results
149(1)
6.6 Possible errors and misconceptions in model elaboration
150(3)
7 Advances in geochemical modeling for geothermal applications (P. Birkle)
153(28)
7.1 Introduction
153(1)
7.2 Development of geothermal reservoir tools
153(2)
7.3 Types of geochemical models for geothermal systems
155(1)
7.4 Requirements for geochemical simulations of geothermal reservoirs
156(1)
7.5 Popular computer software for geothermal system modeling
156(3)
7.6 Flow and geochemical model calibration
159(1)
7.7 Selection of recent applications (2000-2010)---Case studies
160(10)
7.7.1 General applications
160(1)
7.7.2 Conceptual reservoir models
160(4)
7.7.3 Lumped parameter models
164(1)
7.7.4 Advanced numerical modeling
165(1)
7.7.4.1 Reservoir design and magnitude---Reconstruction of reservoir parameters
165(1)
7.7.4.2 Origin of acidity for reservoir fluids
165(1)
7.7.4.3 Mineral-fluid equilibria
165(1)
7.7.4.4 Fluid reinjection---Scaling effects
165(3)
7.7.4.5 Hot-Dry Rock (HDR) systems (Soultz-sous-Forets, France)
168(1)
7.7.4.6 CO2 injection into geothermal reservoirs
169(1)
7.8 Conclusions---Future challenges
170(11)
Section 2 Cases studies
8 Integrating field observations and inverse and forward modeling: application at a site with acidic, heavy-metal-contaminated groundwater (P. Glynn & J. Brown)
181(54)
8.1 Introduction
181(1)
8.2 Geochemical modeling: computer codes, theory and assumptions
182(6)
8.2.1 Inverse geochemical modeling
182(1)
8.2.1.1 Principles, codes and theory
182(1)
8.2.1.2 Assumptions used in inverse modeling
183(3)
8.2.2 Forward geochemical modeling
186(1)
8.2.2.1 Principles and codes
186(2)
8.3 The Pinal Creek basin site: brief description
188(2)
8.3.1 Geology
189(1)
8.3.2 Hydrology and groundwater flow
190(1)
8.4 Inverse geochemical modeling at the Pinal Creek site
190(13)
8.4.1 Examination of end-member waters and their conservative constituents
191(1)
8.4.2 The thermodynamic state of the end-member waters
192(2)
8.4.3 NETPATH inverse modeling: simulation results
194(6)
8.4.4 Inverse geochemical modeling with PHREEQC
200(3)
8.5 Reactive-transport modeling at the Pinal Creek site
203(21)
8.5.1 Summary of previous reactive-transport modeling
205(1)
8.5.2 A reactive-transport sensitivity analysis on the movement of pH and pe-controlling mineral fronts
206(1)
8.5.2.1 A simple model for advective transport of a reactive front: the MnO2 dissolution front
206(1)
8.5.2.2 Determination of the initial MnO2,s and carbonate mineral concentrations
207(2)
8.5.2.3 Setup of the 1-D reactive-transport simulations
209(2)
8.5.2.4 Simulation results: movement of the Fe(II)-rich waters and of the MnO2 dissolution front
211(1)
8.5.2.5 Simulation results: evolution of the low-pH waters
212(1)
8.5.2.6 The effect of the initial carbonate to initial MnO2 ratio on the evolution of the low-pH waters
213(2)
8.5.2.7 Influence of the aluminum mineral allowed to precipitate on the evolution of the low-pH waters
215(2)
8.5.2.8 Effects of the irreversible dissolution of Ca and Mg silicates on the evolution of low-pH Fe(II)-rich waters
217(1)
8.5.2.9 The effect of not allowing rhodochrosite precipitation
218(1)
8.5.2.10 The CO2 open system simulations
218(1)
8.5.2.11 The effect of longitudinal dispersion
219(1)
8.5.2.12 The influence of cation exchange and surface-complexation sorption processes
220(1)
8.5.2.13 Other minor effects on the evolution of the low-pH waters
221(1)
8.5.2.14 Comparison of the reactive transport simulation results with observations at the Pinal Creek site
221(3)
8.6 Conclusions
224(2)
8.7 The Senior Author's fifteen year perspective on the Glynn and Brown (1996) paper
226(9)
9 Models and measurements of porosity and permeability evolution in a sandstone formation (S. Emmanuel, J.J. Ague & O. Walderhaug)
235(18)
9.1 Introduction
235(1)
9.2 Porosity measurements in mineralized rock
236(2)
9.3 Theory and numerical modeling of porosity evolution
238(7)
9.3.1 Conceptual model of the porous medium
238(2)
9.3.2 Reaction kinetics
240(3)
9.3.3 Reactive transport equations
243(1)
9.3.4 Numerical solution and model optimization
244(1)
9.4 Comparison between numerical models and measurements
245(2)
9.5 Implications for bulk reaction rates
247(1)
9.6 Implications for permeability evolution in aquifers
248(1)
9.7 Concluding remarks
249(4)
10 Geochemical modeling of water chemistry evolution in the Guarani Aquifer System in Sao Paulo, Brazil (O. Sracek & R. Hirata)
253(6)
11 Modeling of reactive transport at a site contaminated by petroleum hydrocarbons at Hnevice, Czech Republic (O. Sracek & Z. Vencelides)
259(8)
11.1 Site characterization and conceptual model
259(2)
11.2 Speciation and inverse geochemical modeling
261(2)
11.3 Modeling of reactive transport
263(4)
12 Numerical modeling for preliminary assessment of natural remediation of phosphorus in variably saturated soil in a peri-urban settlement in Kampala, Uganda (R. N. Kulabako, R. Thunvik, M. Nalubega & L. A. Soutter)
267(20)
12.1 Introduction
267(1)
12.2 Setting
267(2)
12.3 Numerical model
269(7)
12.3.1 Flow model
269(5)
12.3.2 Solute model
274(1)
12.3.2.1 Soil phosphorus sorption
274(1)
12.3.2.2 Solute transport model
275(1)
12.4 Simulations
276(1)
12.5 Results and discussion
277(4)
12.5.1 Field measurements
277(1)
12.5.2 Pollution and remediation simulation scenarios
278(1)
12.5.3 Sensitivity analyses
279(1)
12.5.3.1 Impact of change of sorption coefficients (KL and Kplin) on pollution time
279(1)
12.5.3.2 Impact of change of the pore size distribution values on pollution time
279(2)
12.5.3.3 Impact of change of the air entry values on pollution time
281(1)
12.6 Conclusions
281(6)
Subject index 287(18)
Book series page 305
Jochen Bundschuh, Michael Zilberbrand