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Advances in Geophysical and Environmental
Mechanics and Mathematics

Dirk Scheer
Holger Class
Bernd Flemisch

Subsurface
Environmental
Modelling
Between Science
and Policy
Advances in Geophysical and Environmental
Mechanics and Mathematics

Series Editor
Holger Steeb, Institute of Applied Mechanics (CE), University of Stuttgart,
Stuttgart, Germany
More information about this series at http://www.springer.com/series/7540
Dirk Scheer Holger Class Bernd Flemisch
• •

Subsurface Environmental
Modelling Between Science
and Policy

123
Dirk Scheer Holger Class
Institute for Technology Assessment Institute for Modelling Hydraulic
and Systems Analysis (ITAS) and Environmental Systems (IWS)
Karlsruhe Institute of Technology (KIT) University of Stuttgart
Karlsruhe, Germany Stuttgart, Germany

Bernd Flemisch
Institute for Modelling Hydraulic
and Environmental Systems (IWS)
University of Stuttgart
Stuttgart, Germany

ISSN 1866-8348 ISSN 1866-8356 (electronic)

Advances in Geophysical and Environmental Mechanics and Mathematics
ISBN 978-3-030-51177-7 ISBN 978-3-030-51178-4 (eBook)
https://doi.org/10.1007/978-3-030-51178-4
© Springer Nature Switzerland AG 2021
This work is subject to copyright. All rights are reserved by the Publisher, whether the whole or part
of the material is concerned, specifically the rights of translation, reprinting, reuse of illustrations,
recitation, broadcasting, reproduction on microfilms or in any other physical way, and transmission
or information storage and retrieval, electronic adaptation, computer software, or by similar or dissimilar
methodology now known or hereafter developed.
The use of general descriptive names, registered names, trademarks, service marks, etc. in this
publication does not imply, even in the absence of a specific statement, that such names are exempt from
the relevant protective laws and regulations and therefore free for general use.
The publisher, the authors and the editors are safe to assume that the advice and information in this
book are believed to be true and accurate at the date of publication. Neither the publisher nor the
authors or the editors give a warranty, express or implied, with respect to the material contained herein or
for any errors or omissions that may have been made.

This Springer imprint is published by the registered company Springer Nature Switzerland AG
The registered company address is: Gewerbestrasse 11, 6330 Cham, Switzerland
Preface

The beginnings of this book can be traced back to about a decade ago when we first
met within the Cluster of Excellence in Simulation Technology (SimTech) at the
University of Stuttgart in late 2008. The SimTech Cluster, funded by the German
Research Foundation (DFG), provided an opportunity for scientists from different
faculties to carry out interdisciplinary research in the field of computer simulations
from their different perspectives of engineering, natural sciences and social science.
We all shared the same vision and firm conviction: that is, computer simulations
will continue to gain importance within both the scientific community itself and
society as a whole. From that perspective, computer simulations at the science–
policy interface deserve our full attention. Focusing on subsurface environmental
issues, its modelling and its science-policy impact, we carried out several research
projects together with a particular focus on the exploration of potential and chal-
lenges for subsurface environmental modelling at the science–policy interface. Our
collaborative research initiated intensive and still ongoing discussions and feedback
loops between us to better understand the “other” discipline, our “own” discipline
and ways forward to gain better insights into the research item under focus.
Our joint research in the past decade was strongly aligned with Carbon Capture
and Geological Storage (CCS)—a technique fiercely discussed as an option for
mitigating CO2 emissions and extensively investigated in Germany around 2010
with the government providing significant amounts of funding. However, in the
meantime, the CCS technique has been abandoned for the time being and the topic
has disappeared from the scene. Since the climate still hasn’t been saved, one might
see discussions around CCS resurfacing at some point in the future. Beyond CCS,
there is a lot more to subsurface environmental modelling at the science–policy
interface. The transformation of the energy supply system—in Germany and
worldwide—turns its head more and more towards the subsurface: geothermal
energy, nuclear waste disposal, hydraulic fracturing and energy storage are just a
few examples for why the subsurface plays a fundamental role in both science and
society. We should not forget that the subsurface contains the most basic resource
for mankind: enormous amounts of drinking water which need to be protected with
decisions that are also more and more based on the results of computer simulations.

v
vi Preface

It is therefore essential, in our view, to better understand subsurface environmental

modelling at the science–policy interface in order to achieve a sustainable and
reconciled subsurface utilisation amongst competing interests—which this book is
intending to contribute.
Throughout the past years, we enjoyed collaborating with many national and
international researchers. We are grateful for the findings resulting from these
collaborations which helped to shape the contents of this book. We also would like
to acknowledge the professional editing by Michael Errington and the reviews from
the members of our Stuttgart working group.

Heidelberg, Stuttgart Dirk Scheer

May 2020 Holger Class
Bernd Flemisch
Contents

1 Introduction . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . ............ 1
1.1 The Energy Transition (German: Energiewende)
and Its Turn Towards the Subsurface . . . . . . . . . ............ 2
1.2 Subsurface Environmental Modelling Has a Role
to Play in Science . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5
1.3 ... and at the Science-Policy Interface . . . . . . . . . . . . . . . . . . . . . 7
1.4 This Book . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 9
References . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 11

Part I Models, Methods, Software–and the Science-Policy Interface

2 Conceptual Models for Environmental Engineering
Related to Subsurface Flow and Transport . . . . . . . . . . . . . . . . ... 15
2.1 Overview . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . ... 15
2.1.1 A Timeline of Literature and Research on Subsurface
Flow and Transport . . . . . . . . . . . . . . . . . . . . . . . . . . . . 15
2.1.2 The Range of Topics and Scales . . . . . . . . . . . . . . . . . . . 17
2.1.3 Uncertainties and Risk Assessment . . . . . . . . . . . . . . . . . 21
2.2 Governing Equations . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 22
2.2.1 Single- and Multiphase Flow Through Porous Media . . . . 23
2.2.2 Flow-Induced Geomechanics . . . . . . . . . . . . . . . . . . . . . 26
2.2.3 Subsurface Flow and Reactive Transport . . . . . . . . . . . . . 28
References . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 32
3 Overview of Mathematical and Numerical Solution Methods . . . . . 35
3.1 Approaches for Solving Multiphase Flow Equations . . . . . . . . . . 35
3.1.1 Formulations . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 36
3.1.2 Pressure-Pressure Formulation . . . . . . . . . . . . . . . . . . . . 36
3.1.3 Pressure-Saturation Formulation . . . . . . . . . . . . . . . . . . . 37

vii
viii Contents

3.1.4 Global Pressure-Saturation Formulation . . . . . . . . . . . . . . 37

3.1.5 Assigning Boundary Conditions . . . . . . . . . . . . . . . . . . . 39
3.2 Discretization of the Equations . . . . . . . . . . . . . . . . . . . . . . . . . 40
3.2.1 Time Discretization . . . . . . . . . . . . . . . . . . . . . . . . . . . . 41
3.2.2 Space Discretization . . . . . . . . . . . . . . . . . . . . . . . . . . . . 42
3.2.3 Box Method . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 42
3.2.4 Cell-Centred Finite-Volume Method . . . . . . . . . . . . . . . . 43
3.3 Linearization and Newton’s Method . . . . . . . . . . . . . . . . . . . . . 44
3.3.1 Fully-Coupled Solution . . . . . . . . . . . . . . . . . . . . . . . . . 44
3.3.2 Example of a Sequential Iterative Scheme:
Flow and Geomechanics . . . . . . . . . . . . . . . . . . . . . . . . 45
3.3.3 Fully-Coupled Scheme . . . . . . . . . . . . . . . . . . . . . . . . . . 47
3.3.4 Sequentially Iterative Fixed-Stress Scheme . . . . . . . . . . . 47
3.3.5 Exemplary Scenario Evaluation . . . . . . . . . . . . . . . . . . . 50
3.4 Primary Variables for Compositional Models . . . . . . . . . . . . . . . 51
3.4.1 Degrees of Freedom According to Gibbs’ Phase Rule . . . 51
3.4.2 An Algorithm to Substitute Primary Variables . . . . . . . . . 52
3.4.3 Primary Variables for Non-isothermal Water-Gas-NAPL
Systems . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .. 53
3.4.4 Primary Variables for Modelling Steam Injection
in the Unsaturated and Saturated Zones . . . . . . . . . . . . .. 54
References . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .. 55
4 Software Concepts and Implementation . . . . . . . . . . . . . . . . . . . . . 57
4.1 Open Science: Principles of Open-Source Code and Data . . . . . . 57
4.1.1 Why Develop Open-Source Research Software? . . . . . . . 58
4.1.2 The Definitions of Free and Open-Source Software . . . . . 60
4.2 Infrastructure for Open-Source Projects . . . . . . . . . . . . . . . . . . . 62
4.2.1 Version Control . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 62
4.2.2 Code Hosting and Version Control Management . . . . . . . 62
4.2.3 Code Publication . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 63
4.2.4 Automated Testing and Dashboards . . . . . . . . . . . . . . . . 63
4.2.5 Issue Tracking . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 64
4.2.6 Website . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 64
4.2.7 Mailing List and Other Communication Tools . . . . . . . . . 64
4.2.8 Project Analysis . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 65
4.3 The Porous-Media Simulator DuMux . . . . . . . . . . . . . . . . . . . . 65
4.3.1 Historical Development . . . . . . . . . . . . . . . . . . . . . . . . . 66
4.3.2 Design Principles . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 71
4.3.3 Modules and Structure . . . . . . . . . . . . . . . . . . . . . . . . . . 72
4.3.4 DuMux . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 73
4.3.5 Derived Modules . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 75
4.3.6 Relevant Models . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 77
Contents ix

4.3.7 1pnc . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 77
4.3.8 2p2cni . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 77
References . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 79
5 The Science-Policy Interface of Subsurface Environmental
Modelling . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . ..... 83
5.1 Knowledge Transfer Between Science and Policy . . . . . . . ..... 83
5.1.1 The Science-Policy Interface . . . . . . . . . . . . . . . . . ..... 83
5.1.2 Knowledge Transfer Patterns at the Science-Policy
Interface . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 87
5.2 Challenging Simulations Across Borders . . . . . . . . . . . . . . . . . . 91
5.2.1 The Black-Box Character of Simulations . . . . . . . . . . . . . 92
5.2.2 The (Un-)certainty Dilemma of Simulations . . . . . . . . . . 94
5.2.3 Perception of Simulations Regarding Hazard
and Risk Assessment . . . . . . . . . . . . . . . . . . . . . . ..... 96
5.3 Producing Knowledge—Communicating Knowledge:
Modes of Modelling Across Borders . . . . . . . . . . . . . . . . ..... 97
5.3.1 The Knowledge Mode of Simulations . . . . . . . . . . ..... 98
5.3.2 The Communication Mode of Simulations . . . . . . . . . . . . 100
5.3.3 Computerised Policies - Politised Computers:
Types of Simulation Usage . . . . . . . . . . . . . . . . . . . . . . . 101
References . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 104

Part II Case Studies of Subsurface Environmental Modelling

6 Geologic Carbon Sequestration . . . . . . . . . . . . . . . . . . . . . . . . . . . . 109
6.1 Background . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 109
6.1.1 Overview of Selected Commercial/Research
CCS Projects . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 112
6.2 Modelling Issues . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 116
6.2.1 The Scope of Modelling in CCS . . . . . . . . . . . . . . . . . . . 116
6.2.2 Focussing on Subsurface CCS Modelling . . . . . . . . . . . . 119
6.3 Science-Policy Issues . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 122
6.3.1 Processing of Modelling Results by Policy Makers
and Stakeholders . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 122
6.3.2 Participatory Modelling Approaches of Brine
Migration . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 133
6.4 Selected Model-Based Illustrations: CO2 Plume Shape
Development and Convective Mixing . . . . . . . . . . . . . . . . . . . . 141
6.4.1 CO2 Plume Shape Development: Injection
in a Saline Formation . . . . . . . . . . . . . . . . . . . . . . . . . . . 142
6.4.2 Convective Mixing . . . . . . . . . . . . . . . . . . . . . . . . . . . . 144
References . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 147
x Contents

7 Hydraulic Fracturing . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 153

7.1 Background . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 153
7.1.1 Overview of Selected Commercial/Research
Fracking Projects . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 155
7.2 Modelling Issues . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 158
7.2.1 The Importance of Risk Assessment . . . . . . . . . . . . . . . . 158
7.2.2 Example: Scenario-Related Risk Assessment
in the EU H2020 FracRisk Project . . . . . . . . . . . . . . . . . 159
7.2.3 Challenges for Fracking-Related Predictive Modelling . . . 164
7.3 Science-Policy Issues . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 165
7.3.1 Fracking as a Contested Technology . . . . . . . . . . . . . . . . 165
7.4 Selected Model-Based Illustration: Methane Migration
Induced by Hydraulic Fracturing . . . . . . . . . . . . . . . . . . . . . . . . 172
References . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 176
8 Nuclear Energy and Waste Disposal . . . . . . . . . . . . . . . . . . . . . . . . 179
8.1 Background . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 179
8.2 Modelling Issues . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 182
8.3 Science-Policy Issues . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 184
8.3.1 Subsurface Modelling as a Key Factor for Site
Selection Processes . . . . . . . . . . . . . . . . . . . . . . . . . . . . 184
8.4 Selected Model-Based Illustration: Heat-Pipe Effect . . . . . . . . . . 188
References . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 191
9 Further Subsurface Environmental Modelling Cases . . . . . . . . . . . 193
9.1 Energy-Related Subsurface Engineering Applications . . . . . . . . . 193
9.1.1 Geothermal Energy Exploitation . . . . . . . . . . . . . . . . . . . 193
9.1.2 Aquifer Thermal Energy Storage (ATES) . . . . . . . . . . . . 195
9.1.3 Fluid Injection and Induced Seismicity . . . . . . . . . . . . . . 195
9.2 Contamination in the Subsurface: Spreading and Remediation . . . 197
9.2.1 Contaminant Spreading in the Unsaturated Zone . . . . . . . 197
9.2.2 Remediation of NAPL-Contaminated Sites . . . . . . . . . . . 199
9.2.3 Contaminated Lands Between Stakeholders,
Policy and Science . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 203
9.2.4 Selected Model-Based Illustration: Remediation
of Contaminated Soils . . . . . . . . . . . . . . . . . . . . . . . . . . 204
References . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 208
10 Conclusions and Outlook . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 211
References . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 218
List of Figures

Fig. 2.1 Schematic view of selected gas-liquid flow problems

in the subsurface (Class 2008) . . . . . . . . . . . . . . . . . . . . . . . . . .. 18
Fig. 2.2 Soil structures from different perspectives. Photographs
taken in a quarry (permission from A. Färber, personal
communication) . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .. 19
Fig. 2.3 Soil structures from different perspectives. Photographs
taken in a quarry (permission from A. Färber, personal
communication) . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .. 20
Fig. 2.4 Averaging: transition between micro scale (or: pore scale)
and REV scale . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .. 23
Fig. 3.1 Discretization of the box method . . . . . . . . . . . . . . . . . . . . . . . .. 43
Fig. 3.2 Discretization of the cell-centred finite volume method . . . . . . .. 44
Fig. 3.3 Evolution of the calculated pressure during sequential
fixed-stress iterations compared with the value achieved with
the fully-coupled scheme as the reference. It can be clearly seen
that the fixed-stress sequential schemes converges to the fully-
coupled solution . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .. 50
Fig. 3.4 This plot shows a comparison of pressure evolutions
for a two-phase flow injection scenario (CO2 in brine). The
solution of the fixed-stressed without iteration deviates from the
reference solution of the fully-coupled scheme. It is not shown
that an iterated fixed-stress scheme provides the same curve as
the fully-coupled scheme . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .. 51
Fig. 3.5 Process-adaptive substitution of primary variables after a local
change of the phase state. Here, the NAPL phase disappears at
one node during the time step of size Dt (Class 2008) . . . . . . . .. 54
Fig. 4.1 Dependencies of DUNE and DuMux modules and groups . . . . .. 72
Fig. 6.1 Options for the geological storage of CO2 according to IPCC
(2005) . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 111

xi
xii List of Figures

Fig. 6.2 Variation of CO2 trapping mechanisms in the subsurface and the
corresponding dominating processes on different time-scales
(modified after IPCC (2005)) . . . . . . . . . . . . . . . . . . . . . . . . . . . . 111
Fig. 6.3 Types of CCS modelling, adapted from Scheer (2013) . . . . . . . . . 116
Fig. 6.4 Conceptual framework for analysing simulations
at the science-policy interface, adapted from Scheer (2015) . . . . . 124
Fig. 6.5 Sketch of a geological model used for interviews
with experts . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 136
Fig. 6.6 Gas saturation (left) and CO2 mass fraction in the liquid water
phase (right) after 1:55
108 s simulated time. Total CO2
injection rate was 0.001 kg/s . . . . . . . . . . . . . . . . . . . . . . . . . . . . 143
Fig. 6.7 Gas saturation (left) and CO2 mass fraction in the liquid water
phase (right) after 1:55
107 s simulated time. Total CO2
injection rate was 0.01 kg/s, thus ten times higher than the value
given in Table 6.8. . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 143
Fig. 6.8 The mole fraction of CO2 in brine after a time of 1:7
108 s
(left) and after 2:8
108 s (right). A mesh with 30  30 cells was
used . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 146
Fig. 6.9 The mole fraction of CO2 in brine after a time of 1:7
108 s
(left) and after 2:8
108 s (right). A mesh with 100  100 cells
was used . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 146
Fig. 7.1 Exemplary illustration: Hydraulic fracturing. The fracked shale
layer is strongly exaggerated in the vertical in order to show the
typical features of fracked shale: fracks perpendicular to the
horizontal well, a network of small fractures, methane released
from the shale and potentially escaping, fracking fluid pumped
into the shale . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 154
Fig. 7.2 Schematic of the source scenario, including the shale layer and
overburden. Boundary conditions and dimensions are shown in
the figure. The fracking region is displayed zoomed. The
scenario employs a variable number of fractures in a worst-case
assumption all connecting the injection well (bottom boundary)
to the overburden . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 160
Fig. 7.3 Schematic of the pathway (left) and target (right) scenarios. The
pathway features a fault zone at a variable distance from the
fracking region, which receives data from the results of the
source scenario as in Fig. 7.2. Likewise, the target aquifer
receives an inflow of methane as calculated from the pathway
scenario. . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 161
Fig. 7.4 Source scenario: Histograms of the methane mass flux (left) and
the maximum pressure at the interface shale/overburden (right)
as obtained from a Monte-Carlo analysis of the surrogate model
using PCE with 4th order polynomials as well as 50 runs of the
full-complexity model for comparison . . . . . . . . . . . . . . . . . . . . . 162
List of Figures xiii

Fig. 7.5 Results of the AMAE index evaluation for the source scenario
(see Dell’Oca et al. (2017)). The highest sensitivity is seen for
the overburden permeability anisotropy in this setup . . . . . . . . . . 163
Fig. 7.6 Variation of the expected value of methane flux into the
overburden from the source scenario dependent on fixed input
parameter values . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 164
Fig. 7.7 Pressure distribution after 14400 s (4 h, left) and 105 s
(28 h, right). After 4 h, the injection is stopped.
Note that the max. pressure in the matrix after 4 h reaches
a value of 1.1e7 Pa . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 174
Fig. 7.8 Gas (methane) saturation after 4 h (left) and after 28 h
(right) . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 175
Fig. 7.9 Methane saturation after 30 days—or: 2.6e6 s—(left).
The plot on the right shows the amount of gas that escaped into
the overburden over time. Crosses correspond to the times of the
example graphs in Fig. 7.8 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 175
Fig. 8.1 Conceptual illustration of the waste classification scheme
according to the IAEA in 2009 (IAEA Safety Standards Series
No. GSG-1 2009) . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 180
Fig. 8.2 Generic model for a deep geological repository, modified
after Stahlmann et al. (2016). . . . . . . . . . . . . . . . . . . . . . . . . . . . . 181
Fig. 8.3 Basic setup and processes involved in a heat-pipe effect . . . . . . . 188
Fig. 8.4 Spatial distribution of the molar fraction of water in the gaseous
phase (left) and the liquid saturation (right) for a 1D heatpipe
problem. The heat source is placed at the right end of the model
area. Continuous curves represent a simulation with a capillary
pressure factor of 1 while the dashed curves represent
simulations where it is 0.5. In the left diagram, the two curves
cannot be distinguished . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 190
Fig. 8.5 Spatial distribution of the gaseous pressure and liquid pressure
(left) and temperature (right) for a 1D heatpipe problem. The
heat source is placed at the right end of the model area.
Continuous curves represent a simulation with a capillary
pressure factor of 1 while the dashed curves represent
simulations where it is 0.5 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 190
Fig. 9.1 The dominating processes of contaminant spreading
after a NAPL spill in the subsurface can vary with the time-scale
of interest; eventually, the same holds true for a subsequent
steam-injection . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 198
Fig. 9.2 Schematic diagram: comparison between steam injection
and steam/air injection, combined with soil-air extraction for
contaminant recovery in the unsaturated zone . . . . . . . . . . . . . . . . 200
xiv List of Figures

Fig. 9.3 This diagram illustrates the significantly different processes

when injecting steam into the unsaturated zone (left half)
and below the groundwater table (right half). In this figure,
the thermal radius of influence would be too small to reach the
NAPL spill . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 201
Fig. 9.4 Setup of the 2D VEGAS experiment . . . . . . . . . . . . . . . . . . . . . . 205
Fig. 9.5 Spatial distribution of NAPL saturation at time t ¼ 0 s (left)
and after t ¼ 4320 s (right). The area marked with the blue
square-shaped dots is the lens of lower permeability . . . . . . . . . . 207
Fig. 9.6 Spatial distribution of temperature (left) and contaminant mole
fraction in the gas phase (right) after t ¼ 4320 s . . . . . . . . . . . . . 207
List of Tables

Table 3.1 Non-isothermal three-phase three-component model:

phase states, corresponding primary variables and criteria
for substitution in the case of phase appearance . . . . . . . . . . .. 53
Table 3.2 Non-isothermal two-phase single-component model
for steam-injection in the saturated zone: phase states
and corresponding primary variables . . . . . . . . . . . . . . . . . . .. 55
Table 5.1 Types of research use by and service provision for policy . . .. 89
Table 5.2 Types of knowledge and communication modes . . . . . . . . . .. 98
Table 6.1 Types of modelling in the area of carbon capture
and storage . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 117
Table 6.2 Categories and specification of processing simulations
among stakeholders . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 126
Table 6.3 Assessment of the simulation methods and tools among
stakeholders . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 128
Table 6.4 Quality assessment of the Regional Pressure Study . . . . . . . . . 130
Table 6.5 Assessment of usage types among stakeholders . . . . . . . . . . . . 131
Table 6.6 Overview of recommendations from stakeholders
and category of revision complemented by brief
comments . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 139
Table 6.7 Continued: overview of implementation and revision
of stakeholder input . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 140
Table 6.8 Boundary conditions. . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 142
Table 6.9 Initial conditions (t ¼ 0) . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 142
Table 6.10 Model input parameters . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 142
Table 6.11 Boundary conditions. . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 145
Table 6.12 Initial conditions (t ¼ 0) . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 145
Table 6.13 Parameters . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 146
Table 7.1 Model input parameters considered as variable in the source
scenario. Values of their ranges are given exemplarily . . . . . . . 160

xv
xvi List of Tables

Table 7.2 Model input parameters considered as variable in the

pathway scenario. Values of their ranges are given
exemplarily. . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 161
Table 7.3 Model input parameters considered as variable in the target
scenario. Values of their ranges are given exemplarily . . . . . . . 161
Table 7.4 Need for action and research on environmental impacts
due to fracking according to the SRU report . . . . . . . . . . . . . . 170
Table 7.5 Boundary conditions in the matrix domain . . . . . . . . . . . . . . . . 173
Table 7.6 Boundary conditions in the fracture domain, existing only
in the lower part of the total model domain and ‘overlapping’
with the matrix domain . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 173
Table 7.7 Initial conditions in the matrix and the fracture domain . . . . . . 173
Table 7.8 Model parameters in the fracture-matrix setup, all residual
saturations are zero everywhere . . . . . . . . . . . . . . . . . . . . . . . . 174
Table 8.1 Consideration criteria for the German site selection process . . 186
Table 8.2 Boundary conditions. . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 189
Table 9.1 Boundary conditions. . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 205
Table 9.2 Initial conditions. . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 206
Table 9.3 Model parameters related to the hydraulic properties
of the fine and coarse sand in the flume filling . . . . . . . . . . . . 206
Chapter 1
Introduction

Groundwater, resources, hidden secrets from the past... The subsurface contains all
this and has consequently attracted the attention of engineers, geologists and many
others. Groundwater has always served as a major source of drinking water and its
protection is and will remain a top-priority task, not only for arid regions, but for
all countries worldwide. Recently, however, the subsurface has received increasing
attention from environmental engineering. There are several reasons for this, one of
the most prominent being the transition in energy-supply technologies from fossil-
fuel-dominated sources to those of sustainable energy (German: Energiewende).
Historically, the subsurface has always been a treasure chest for mankind to
recover resources. Prehistoric ages, such as the Bronze Age or the Iron Age, have been
named after the dominant resources that influenced the development and civilisation
of mankind. Mining has since become an engineering task through all ages and in all
civilisations. In particular, the use of chemicals has led to mining having an impact
on the environment, primarily on groundwater. After 1800, the increasing availabil-
ity of fossil energy resources from the subsurface, such as coal and oil, boosted the
industrial revolution; this has continued ever since and affected the environment, the
climate and, generally speaking, living conditions all over the planet.
Early interest in and usage of the subsurface by humankind goes along with early
subsurface policy regulations and impact assessments. Political decision makers have
always put subsurface regulations into force. In the Middle Ages, selected towns were
assigned the status of mining town (German: Bergstadt) equipped with specific rights,
privileges and restrictions with the main objective of attracting labour forces to settle
down nearby. During industrialization, the feudal mining regulations transformed
into a rather functional mining administration which set general law standards, also
for upcoming coal mining areas. In 1865, for instance, parliamentarian decision-
making in Germany approved the General Mining Act for Prussian States, which
laid the basis of modern German subsurface regulation.

© Springer Nature Switzerland AG 2021 1

D. Scheer et al., Subsurface Environmental Modelling Between Science and Policy,
Advances in Geophysical and Environmental Mechanics and Mathematics,
https://doi.org/10.1007/978-3-030-51178-4_1
2 1 Introduction

However, only since then has the general public developed an awareness and
understanding of environmental problems. Specific study programmes on environ-
mental engineering were only established at universities in the early 1990s (e.g. in
Germany): today, subsurface flow and transport is one of the major fields of research
and application for environmental engineers. It is also a major field of software
development and computer simulations and is gaining more and more importance
for policy-making and public debate. Why?

1.1 The Energy Transition (German: Energiewende) and

Its Turn Towards the Subsurface

At least since the Fukushima Daiichi nuclear disaster in March 2011, the transition
from a nuclear and fossil-fuelled power supply to renewable energies has gained
enormous momentum. Greenhouse gas emissions from fossil-fuel power stations
and the high operational risks of nuclear power stations together with an unresolved
waste-disposal problem have made this task a high priority, which is denoted in Ger-
man language as Energiewende. The Fukushima accident happened only two weeks
before the Baden-Württemberg state election, 2011, and the parties campaigned
intensively on the nuclear issue. In 2000, the German federal government, led by the
Social Democrats and the Green Party, had announced its intention to phase out the
use of nuclear power. This law was modified by the new Christian Democrats and
Free Democrats government in 2010 to extend the operating time of German nuclear
power stations. Leading politicians and managers and, in particular, the four major
energy suppliers E.ON, RWE, Vattenfall and EnBW, had appealed to the public that
the transition to renewable energies will take time and that state-of-the-art coal-fired
power stations as well as the existing nuclear power stations could secure the transi-
tion without wasting a lot of money with a premature shutdown. Parts of the public
had interpreted and criticised this as corporate lobbying. The news from Fukushima
was clearly a turning point in the debate and most likely the main reason for an over-
turn of the Christian Democratic government in the state of Baden-Württemberg in
favour of the Green Party. After March 2011, the extensions of the operating times
for nuclear power stations were cancelled and a definitive phase-out until 2022 was
decided.
Since then, the focus has increasingly been placed on how to manage renewable
energies regarding the security of supply in the future. The potential of continuously
and reliably available renewable sources like biomass and water power are limited
due to natural reasons. The fluctuating availability of renewable energy from solar
panels or wind turbines due to weather and seasonal conditions requires sufficient
storage capacities to meet the demands of industry, private sectors and transporta-
tion as well as to stabilise the grids. This is the point where the subsurface can
contribute a significant share to energy-storage capacities, for example, through the
storage of electrical energy converted to gases (power-to-gas) like hydrogen (H2 ) or
1.1 The Energy Transition (German: Energiewende) and Its Turn … 3

methane (CH4 ) which have a high energy density. Thus, geosciences, i.e. disciplines
like hydrogeology, reservoir engineering or environmental engineering are also an
important research field for the energy-supply sector of the future; and the numerical
modelling of the subsurface storage of fluids is a major part.
The energy concept of the German federal government as published in 2010 (Bun-
desregierung 2010) aims at changing the energy supply towards using technologies
which are environmentally friendly, reliable and affordable. The German govern-
ment acknowledges therein that increasing the use of renewable energy sources and
increasing energy efficiency is associated with high costs, which need to be coun-
teracted by an appropriate regulatory framework. The new technologies need to be
competitive and affordable in order not to endanger the prosperity of society and
the economy. The energy concept formulates aims like an 80% or more reduction
of greenhouse gas emissions by 2050 compared to 1990, while at the same time
increasing the share of renewable energies up to at least 60% in terms of total energy
consumption and up to 80% in terms of electrical energy. Almost ten years later,
controversial discussions regarding a phase-out of coal and lignite in Germany are
still ongoing and there are fears of a national failure to reach the self-defined goals.
We should note that there are still huge reserves of fossil energy resources avail-
able worldwide. But for an industrialised country with high standards of living like
Germany, there is also a geo-strategic interest in avoiding a strong dependence on
energy imports from countries which often have unstable political conditions or ques-
tionable policies regarding international law. Thus, there are strong arguments even
besides global warming or technology-related risks that should lead us to a sustain-
able energy supply based on local renewable energy sources. On the other hand, there
is a clear call for action from the majority of climate researchers to limit greenhouse
gas emissions in the very near future. A widely recognised paper in Science from
Pacala and Socolow (2004) has brought forth a discussion about stabilisation wedges,
an approach developed at Princeton University to describe climate-change mitigation
scenarios. They argue that, based on the historical development of greenhouse gas
emissions since the industrial revolution, several mitigation measures (simplified as
“wedges”) could already be applied today to freeze the emissions which are oth-
erwise expected to double along an extrapolated historic straight line until the year
2055. The Intergovernmental Panel on Climate Change (IPCC) has published several
summary reports on the scientific basis of climate change and potential mitigation
measures, e.g. Metz et al. (2005), Solomon et al. (2007), Stocker et al. (2013). They
define, for example, “that it is extremely likely (95% confidence) that more than
half of the observed increase in the global average surface temperature from 1951
to 2010 was caused by the anthropogenic increase in greenhouse gas concentrations
and other anthropogenic forcings together.”
In conclusion of the above discussion, the direction seems clear. A further increas-
ing contribution of energy from renewable sources needs to be achieved. In 2012,
a study by Fraunhofer ISE (Henning and Palzer 2012) assumed a scenario with
100% renewable supply of electricity and heat and considered storage in pumped
storage, batteries, different kinds of heat storage but also with power-to-gas. They
assumed a fixed amount of 60 GWh storage capacity in pumped-storage hydroelec-
4 1 Introduction

tricity; in 2019, we have ≈40 GWh with limited potential to increase. Little more than
50 GWh would be stored in batteries in this scenario, while methane storage from
power-to-gas would cover around 70–80 TWh with the remaining excess energy of
up to 200 TWh being stored as heat. The German Federal Ministry for Economic
Affairs and Energy regularly monitors the progress of the German energy transition.
For example, the most recent report (BMWi 2016) also stresses the importance of the
subsurface for the storage of energy, explicitly naming power-to-gas or compressed
air energy storage as important pillars to provide sufficient storage capacity. Bauer
et al. (2017) address the importance and implications of subsurface energy storage
in their editorial for a topical collection.
The underground storage of methane has been well-established since the 1960s
with roughly half of it stored in salt caverns and the other half in pore storage with a
current storage capacity of more than 2 · 1010 standard cubic meters (Landesamt für
Bergbau 2015), corresponding to 200 TWh. Pore-storage sites in Germany are mainly
in sandstone formations of depleted oil or gas fields or in aquifers. They are found
in the sedimentary basins of Northern, Eastern and Southern Germany; for example,
the Berlin natural gas storage facility at a depth of 760–860 m below ground. Storage
in salt caverns is naturally restricted to regions with thick salt formations.
Comparing the demand and the given capacity, we can see that the required stor-
age capacity already exists today with huge additional storage potential available,
although not yet identified in detail. However, estimates could be derived from a
previous survey of the potential storage capacity for carbon dioxide (CO2 ) storage,
elaborated by the Bundesanstalt für Geowissenschaften und Rohstoffe (BGR) in Han-
nover/Germany (Reinhold and Müller 2011), and a further restriction on technically
feasible and accessible formations.
Thus, it is clear that there are technologies and geological conditions avail-
able which would allow the underground storage of excess energy from renewable
sources; for example, via an electrolysis of water to produce hydrogen (power-to-
gas). Studies by researchers from the German Research Centre for Geosciences in
Potsdam (Kühn et al. 2014, 2013) have suggested an energy-storage system that can
be understood as an underground battery. Hydrogen and CO2 could react to pro-
duce methane, which could be stored and used as fuel on demand. In turn, the CO2
from the combustion could be captured and stored underground again. The estimated
overall efficiency of this system would be around 30%. Although such an efficiency
would be less than that of pumped storage or compressed-air storage, it could still
be economically competitive. Furthermore, all components of this technology are
ready to be deployed.
Besides a major focus on the subsurface storage of energy, when speaking of
subsurface related energy-supply technologies, we should also mention geothermal
energy production. Geothermal energy is abundantly available; however, its use is
related to high investment costs and some geological risks like induced seismic-
ity (e.g. in the Deep Heat Mining Project in Basel/Switzerland) or drilling-related
water-flux into swelling formations like the Gipskeuper layer (e.g. in Staufen im
Breisgau/Germany). The increasing number of reports about smaller or larger prob-
1.1 The Energy Transition (German: Energiewende) and Its Turn … 5

lems in relation to geothermal drillings has recently impaired the development of

this technology.

1.2 Subsurface Environmental Modelling Has a Role to

Play in Science

For all these subsurface-related aspects of future energy supply, hydrogeology and
reservoir engineering are key disciplines. This includes subsurface flow and transport
modelling in particular. Important tasks include the characterisation of groundwater
flow in and between deep and shallow aquifers, in many cases induced by fluids
other than water; furthermore, an integrated consideration of the different interact-
ing processes of flow, heat and mass transport, (bio-)geochemistry or geomechanics.
One of the major interests of policy makers in modelling and numerical simula-
tion is concerned with risk quantification, which usually requires the consideration
of uncertainty at various levels, e.g. Walter et al. (2012). Predicting likelihoods of
hazardous events and the amount of damage based on an objective evaluation of
available data is a task which can be solved only in co-operation between modellers
and policy makers.
The development of models for subsurface flow and transport processes is intrin-
sically tied to the implementation of such models in terms of software. The ever-
increasing complexity of the processes to be modelled is related to an increase in
complexity of the corresponding software which is ever more amplified by the grow-
ing diversity of the targeted hardware architecture. In the following, we provide a
brief account on the history of software development and simulators in the context
of subsurface environmental modelling, describe a credibility crisis that the whole
branch of computational science and engineering is currently facing and present
a possible way out of this crisis based on reproducible research and open-source
development patterns.
Analytical solutions for problems which are posed in terms of models for subsur-
face flow and transport processes are only available if strong simplifications are taken
into account regarding the effective domain dimension, process complexity, param-
eter heterogeneity and initial/boundary conditions. For tackling at least somewhat
realistic scenarios, a discretization of the continuous problem as well as the imple-
mentation of the resulting discrete problem and its solution by means of a computer
programme are unavoidable. The development of such numerical simulators started
with the evolving discretization technologies of finite-difference, finite-volume and
finite-element methods in the late 1950s which was accompanied by correspondingly
emerging computer architecture providing the corresponding implementation. Apart
from academia, research was mainly driven by U.S. institutions like the National
Laboratories and the Geological Survey. Based on those early efforts, the first pub-
licly distributed simulators for subsurface flow and transport processes emerged
in the 1980s. Most prominently, the groundwater flow simulator MODFLOW was
6 1 Introduction

released by the U.S. Geological Survey in 1984. TOUGH from Lawrence Berkeley
National Laboratory, first released in 1987, is perhaps the most well-known code
from a National Laboratory in this context and has already offered discrete models
for multiphase processes. Another main driver for developing software is the U.S.
oil and gas industry. During the 1980s, first releases of the commercial black-oil
simulators ECLIPSE from Schlumberger Ltd. and IMEX from Computer Modelling
Group Ltd appeared. Apart from offering very different modelling capabilities, the
above-mentioned software packages follow very different business and distribution
models. ECLIPSE and IMEX are purely commercial products, buyers receive exe-
cutables without access to the underlying source code. TOUGH also has a charge
but the source code is part of the product. Customers are able to extend it for their
needs although they are not allowed to redistribute it. MODFLOW has been a pub-
lic domain from the first release onwards; everybody may download, use, modify
and redistribute it. In recent years, simulator development at research institutions is
greatly facilitated by using increasingly available and mature open-source infrastruc-
ture and following corresponding development principles. Exemplary open-source
projects include MRST, OpenGeoSys, OPM, ParFlow and PFLOTRAN as well as
DuMux , the simulator which is described and used in this book.
The current sales pitch for the importance of computational science is that it
“has become the third pillar of the scientific enterprise, a peer alongside theory and
physical experiment” (Reed et al. 2005). Although it has become almost a common
belief, this statement should be viewed with suspicion. Very often, computational
science doesn’t follow the scientific method, which should be the common founda-
tion for the three pillars of empirical science, deductive science and computational
science. In particular, it fails in the most important ingredient in the scientific method
of testing “hypothesis by performing an experiment and collecting data in a repro-
ducible manner” (Wikipedia Contributors 2019). While deductive science offers the
formal notion of mathematical proof and empirical science demands, no formal-
ism is required of the standard format of empirical research papers (data, materials,
methods) to ensure the reproducibility of computational experiments. This leads to
computational science facing a credibility crisis (Donoho et al. 2008): “It’s impossi-
ble to verify most of the results that computational scientists present at conferences
and in papers.”
In order to overcome the fundamental drawback of the lacking reproducibility of
computational experiments, the scientific field of reproducible research has evolved
in the last few decades. The main principle of reproducible research is that (LeVeque
et al. 2012) “an article about computational science in a scientific publication is
not the scholarship itself, it is merely advertising of the scholarship. The actual
scholarship is the complete software development environment and the complete
set of instructions which generate the figures.” A particular prerequisite for enabling
reproducibility is to publish the respective software under an open-source license. For
academic researchers, this promises more advantages: code quality and applicability
is expected to increase and collaboration should be facilitated. We would like to
promote an open-source development process for research software. This goes far
beyond the mere publication of the code under an appropriate license. It involves
1.2 Subsurface Environmental Modelling Has a Role to Play in Science 7

the full software development cycle of coding, building, testing and releasing. In
recent years, a sound infrastructure for assisting this development has evolved and
continues to be improved, consisting of tools which are open-source themselves.
We will describe our open-source development strategy by means of the simulator
DuMux .

1.3 ... and at the Science-Policy Interface

Digitisation has become a mega trend in science and society and will continue to do so.
As a specific application, computer simulations represent a fundamental innovation
in the field of information and communication technologies. They have established
themselves as an important tool and discipline with a wide variety of applications
in science, business and industry. In research, it is primarily in basic and applied
science that simulations play an important role as an additional epistemic method-
ological approach alongside theory and experimentation. One can list almost every
discipline in science. To give a short overview: simulations are used in genetics,
gravitational physics, molecular modelling, energy system modelling, various fields
of engineering sciences and last but not least geo-science. As such, computer simula-
tions are well established across the whole range of scientific disciplines. However,
a fundamental conviction in this book is the fact that computer simulation and the
knowledge gained from them is not limited to the scientific community itself. Other
domains in the world—let it be politics, business and industry, and civil society
are fundamentally and increasingly influenced and affected by science simulation
knowledge. The production of simulation-based knowledge and its communication
to political decision makers have become crucial factors within policy-making and
decision-making. From that end, we conclude that computer simulations fulfil two
principal functions: computer simulations serve for both knowledge production and
knowledge communication at the science-policy interface.
Policy-making in pluralistic societies is bound to principles of forward-thinking,
decision-orientation and evidence-based rationales. Policies result from a process in
which problems to be solved are identified and articulated, policy objectives and solu-
tions are formulated and finally decided by the legislator. Policy interventions are thus
key aspects of a decision-based understanding of policy-making. Firstly, the forward-
thinking aspect is an inherent feature of policy-making. By deciding on specific poli-
cies, policy makers intend to solve an identified problem in the (near) future. While
doing so, policy makers meet the challenge of developing, evaluating and deciding on
adequate policy options which will become effective in the future to solve the iden-
tified problem. Secondly, political decision-making in modern democracies requires
policy makers to provide objective reasoning and justification. This is intended to
help secure popular legitimacy, acceptance and accountability. Legitimacy can be
awarded by the use of, among other things, institutionalized decision-making proce-
dures, sufficient consent and acceptance from the public and stakeholders—and by
scientific knowledge.
8 1 Introduction

Taking these three functionalities of modern policy-making, one may ask what
science can contribute and feed in. Science contributes with input to enhance the
knowledge base for better problem understanding, to support the political decision-
making process, and provides legitimacy for evidenced-based decisions made. Scien-
tific policy advice may deliver state-of-the-art knowledge to policy makers in order to
guarantee robust, problem-solving policies. Moreover, science should contribute by
delivering reflexive knowledge (i.e. meta-knowledge), which allows an assessment
of the existing basis of knowledge and the corresponding risks, uncertainties and
ambiguities (Grunwald 2000). Decisions are at the core of modern policy-making,
and the legislator has committed to consider and use scientific knowledge as a basis
for decision-making. The German Supreme Court, for instance, urged the legislator
to carry out impact assessments in order to pre-evaluate the effects and effectiveness
of intended policy laws. This is done by obligatory Regulatory Impact Assessment
(RIA) which analyses the impacts before a new government regulation is introduced.
Regulatory Impact Assessment documents need to consider the scientific state of
knowledge and technology. Against that background, the vague legal concepts of
“Stand der Wissenschaft” and “Stand der Technik” (“the current state of science and
technology”) were introduced as legal terms (Beyme 1997).
Political decisions relate not only to the phase of decision-making, but also include
pre-phase with the preparation of decisions in stages of opinion-building and the on-
going political debate. In opinion-building processes, scientific expertise has a share
in the clarification of public debates, can contribute to “socially robust” decision-
making and provides an evidence-based background for decisions. Last but not least,
legitimacy is a key feature and major resource within democratic political systems.
Political action requires a minimum of legitimacy in order to implement generic
binding decisions. Research input supports policy-making with contributing objec-
tive and evidence-based knowledge. Scientific expertise and findings are a legitimate
resource for policy-making due to their assigned features of objectivity, evidence
and independence. Research input, therefore, may justify decisions and supports the
acceptance of decisions taken. Scientific computer simulations are largely compat-
ible with these three policy needs. The key characteristics of computer simulations
compatible with policy-making has been summarized by Scheer (2017: 105–106)
(Scheer 2017):
• Reduction of complexity: simulations have the capability to reduce, represent, and
visualize real-world system complexities and statuses.
• Comparison of options: simulations have the capability to represent and hence
communicate various problem dimensions and courses of action.
• Intervention effects: simulations have the capability to represent and hence com-
municate the impact and effect of different political steering interventions.
• Formats of results: simulations have the capability to aggregate and transform
time-dependent system states into easy accessible formats of pictures, diagrams,
and numbers.
• Trial without error: simulations have the capability to use trial and error to find
optimal solutions without serious real-world consequences.
1.3 ... and at the Science-Policy Interface 9

While there is good reason simulations may serve policy-making, there is also a
high level of complexity and uncertainty within simulation running and its results.
Simulation-based policy decisions are vulnerable and might come under attack by
political opponents or competing experts. What can be seen is that complexity reduc-
tion, option comparison and intervention effects are frequently based on oversim-
plified system functions, starting point assumptions and cause-impact relationships,
which insufficiently reflect real-world phenomena. On the other hand, computed
quantitative results in the form of pictures and numbers tend to obscure underly-
ing uncertainties and suggest a level of accuracy which does not adequately meet
model reality. Having said this, a key question for simulations is its level of valid-
ity and reliability. The production of simulation knowledge is sometimes an opaque
endeavour, accessible only to modelling experts—provided that the computer code is
open-access. It is not surprising to see computer simulation as a basis of, or informa-
tion resource for, political decision-making being heavily criticized: a lack of trust in
models and modellers, the questionable accuracy of simulation results and the inad-
equacy of the computing process itself are only some points of criticism that have
been raised (e.g. Hellström 1996; Petersen 2006; Brugnach et al. 2007; Ivanovic and
Freer 2009; Fisher et al. 2010; Wagner et al. 2010).
Modern policy tasks and requirements in the field of subsurface regulations con-
trast considerably from the past. A multitude of subsurface activities emerged along-
side the transitioning of the energy supply system. Besides traditional activities such
as oil and gas exploitation, coal and mineral mining, groundwater and drinking
water supply, gas storage, waste and nuclear disposal etc., several new subsurface
technologies gain importance: for instance, carbon capture and storage, geothermal
energy, several storage activities such as subsurface pumped hydroelectric storage,
gas storage in aquifers and caverns, seasonal heat storage and compressed air energy
storage.
The “new” interest in the subsurface challenges geoscientists, modellers, policy
makers, stakeholders from business and industry and the public at large alike. The
subsurface, including its modelling exercises, have entered the policy arena. Inter-
ests, normative positions, expert dilemmas, tactical and strategic tasks have become
common features in subsurface regulation policies. In this book, we intend to shed
interdisciplinary light on the exciting topics of environmental issues of subsurface
flow and transport, its adaptation and implementation into software environments,
and its reference and impact on the science-policy interface.

1.4 This Book

With this book we intend to deliver a broad overview on (in our view) essential
features of subsurface environmental modelling at the science-policy interface. This
shall provide insights on the potential and challenges in the field of subsurface flow
and transport, corresponding computational modelling and its impact on the area of
policy- and decision-making.
10 1 Introduction

The book is divided into two parts. Part one presents models, methods, software—
and the science-policy interface. Part two builds on these efforts and further illustrates
specifications on detailed case-studies of subsurface environmental modelling. In
total, the book encompasses ten chapters.
Opening part one, Chap. 2 delivers an overview of the timeline of literature and
research on subsurface flow and transport, discusses the range of topics and scales
and deals with the matter of uncertainties and risk assessment. What follows is a
brief overview of governing equations as they arise from basic conceptual models
for environmental engineering to subsurface flow and transport. Chapter 3 provides
an overview of mathematical and numerical solution methods for the systems of
partial differential equations as they typically originate from the considered flow and
transport systems. The chapter introduces approaches to solve the multiphase flow
equations, discretization of the equation, linearization and the Newton’s Method and
discusses primary variables for compositional models. In Chap. 4, a broad range of
software concepts and implementations is provided with an emphasis on the par-
ticular relevance of Open Science and Open Source. On the one hand, the chapter
elaborates on principles of open-source code and data, and the infrastructure for open-
source projects. On the other hand, the porous-media simulator DuMux is presented.
Finalizing part one of the book, Chap. 5 deals with the science-policy interface of sub-
surface environmental modelling. The chapter discusses the principles of knowledge
transfer between science and policy, specifies the challenges of simulations across
the border of science and policy and discusses modes of knowledge production and
communication.
Part two of the book presents specific case-studies on several subsurface applica-
tions. This part tightens modelling and science-policy issues in the light of illustrative
case-study analyses. The subsurface engineering activities and technologies consid-
ered include geological carbon sequestration (Chap. 6), hydraulic fracturing (Chap. 7)
and nuclear energy and waste disposal (Chap. 8). These three cases will be handled
consistently by introducing first the background and then presenting differing facets
of modelling and science-policy issues. The list of subsurface-related engineering
topics relevant for this book is, of course, not complete with these three case studies.
Therefore, although treated in less detail, this is followed by Chap. 9 with further sub-
surface environmental modelling cases. On the one hand, energy-related subsurface
engineering applications are considered, such as geothermal energy exploitation,
aquifer thermal energy storage and fluid injection and induced seismicity. On the
other hand, the case of contamination in the subsurface is dealt with from several
perspectives. As an overall comment, the huge field of groundwater is only touched
upon in some issues related to contamination in the unsaturated and saturated soil
zone, while many other issues like water scarcity, salinization, groundwater man-
agement and others remain beyond the scope of this book. Each case-study chapter
is completed with selected numerical simulation examples related to topics of the
case study. We also use these examples for teaching and here they serve to illustrate
some of the characteristic processes and parameters that dominate these applications
on the basis of model results. Finally, Chap. 10 provides general conclusions and
1.4 This Book 11

lessons learnt and provides an outlook on the way forward which is based on our key
findings and formulated into a number of theses.
For all above-mentioned numerical examples, the 3.2 release of DuMux is used,
particularly, several of the test cases of the module dumux-lecture, git.iws.uni-
stuttgart.de/dumux-repositories/dumux-lecture. While the problem settings in gen-
eral are supposed to be maintained over future versions of the software, the details
might be subject to change. Any reader interested in reproducing the exact same
results that have been employed for the figures in this book can download the cor-
responding DuMux -Pub module at git.iws.uni-stuttgart.de/dumux-pub/scheer2020.
Apart from the code, this module also contains explicit installation instructions and
scripts for replicating the figures.

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 GRIT, SHELL AND ASH HOPPER

CORNING COLONY HOUSE

The Cotton Duck Windows when hooked up forming awnings.
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FLOOR OF COLONY HOUSE

Showing skids, and brace construction. Also Storm Trench.
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 Transcriber’s Notes
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