Reactive transport modeling

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Table of contents

CHAPTER 1: INTRODUCTION
I Introduction
I.1 Context of the thesis
I.1.1 Repository Safety
I.1.2 Description of the problem: Atmospheric carbonation
I.2 State-of-the-art: Reactive transport modeling
I.2.1 Mathematical model
I.2.1.1 Spatial scale
I.2.1.2 Transport and reaction operators
I.2.2 Numerical approaches
I.2.3 Codes
I.3 Objectives and issues
CHAPTER 2: DEVELOPMENT OF TREACLAB
II Development of TReacLab
II.1 Article
II.2 Additional benchmarks
II.2.1 Benchmark 1: Transport validation
II.2.2 Benchmark 2: Cation exchange
II.2.3 Benchmark 3: Multispecies sorption and decay
II.3 External transport and geochemical plugged codes
II.3.1 Transport codes
II.3.1.1 COMSOL
II.3.1.2 FVTool
II.3.1.3 pdepe MATLAB
II.3.1.4 FD script
II.3.2 Geochemical codes
II.3.2.1 PHREEQC, iPhreeqc, and PhreeqcRM
II.4 Insight into the operator splitting error and its combination with numerical methods
II.4.1 Error of the operator splitting methods
II.4.2 Operator splitting methods and numerical methods
CHAPTER 3: ATMOSPHERIC CARBONATION
III Atmospheric Carbonation
III.1 Concrete conceptualization
III.1.1 Geometry
III.1.2 Concrete composition
III.1.3 Decoupling atmospheric carbonation processes
III.1.3.1 Fluid flow
III.1.3.2 Multicomponent Transport
III.1.3.3 Geochemical reactions
III.2 First modeling approach to the atmospheric carbonation problem
III.2.1 Constant Saturation Test
III.2.1.1 Coupling procedure and hydraulic properties
III.2.1.2 Initial values and boundary conditions
III.2.1.3 Discretization and Von Neumann number
III.2.1.4 Preliminary results for the constant saturation test, case Sl=0.802
III.2.1.5 Preliminary results for the constant saturation test, case Sl=0.602
III.3 Discussion and perspectives
CHAPTER 4: CONCLUSION
IV Conclusion