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CSIRO Earth Science and Resource Engineering, 26 Dick Perry Ave., Kensington, 6151 WA, Australia
Earth Sciences Division, Lawrence Berkeley National Laboratory, University of California, Berkeley, USA
c
Department of Engineering Science, University of Auckland, Private Bag 92019, Auckland, New Zealand
b
art ic l e i nf o
a b s t r a c t
Article history:
Received 11 March 2013
Received in revised form
13 September 2013
Accepted 22 October 2013
Available online 31 October 2013
The validity of subsurface ow simulations strongly depends on the accuracy of relevant rock property values
and their distribution in space. In realistic simulations, this spatial distribution is based on two geological
considerations: (1) the subsurface structural setting, and (2) smaller-scale heterogeneity within a hydrostratigraphic unit. Both aspects are subject to uncertainty, whereas techniques to address heterogeneity are well
established, no general method exists to evaluate the inuence of structural uncertainties. We present a
method to include structural geological data (e.g. observations of geological contacts and faults) directly into an
inversion framework, with the aim of enabling the inversion routine to adapt a full 3-D geological model with a
set of geological parameters. In order to achieve this aim, we use a set of Python modules to combine several
pre-existing codes into one workow, to facilitate the consideration of a structural model in the typical model
evaluation steps of sensitivity analysis, parameter estimation, and uncertainty propagation analysis. In a
synthetic study, we then test the application of these three steps to analyse CO2 injection into an anticlinal
structure with the potential of leakage through a fault zone. We consider several parts of the structural setting
as uncertain, most importantly the position of the fault zone. We then evaluate (1) how sensitive CO2 arriving
in several observation wells would be with respect to the geological parameters, (2) if it would be possible to
determine the leak location from observations in shallow wells, and (3) how parametric uncertainty affects the
expected CO2 leakage amount. In all these cases, our main focus is to consider the inuence of the primary
geological data on model outputs. We demonstrate that the integration of structural data into the iTOUGH2
framework enables the inversion routines to adapt the geological model, i.e. to re-generate the entire structural
model based on changes in several sensitive geological parameters. Our workow is a step towards a combined
analysis of uncertainties not only in local heterogeneities but in the structural setting as well, for a more
complete integration of geological knowledge into conceptual and numerical models.
& 2013 Elsevier Ltd. All rights reserved.
Keywords:
Uncertainty
Implicit geological modelling
Multiphase ow simulation
Sensitivity analysis
Parameter estimation
Monte Carlo
1. Introduction
Structural geological models are commonly used to incorporate
information about major geological units and their rock properties into
ow simulations. It is well known that these geological models contain
uncertainties (e.g. Mann, 1993; Brdossy and Fodor, 2001; Thore et al.,
2002; Turner, 2006; Suzuki et al., 2008; Caumon, 2010; Wellmann
et al., 2010; Caers, 2011; Cherpeau et al., 2012; Lindsay et al., 2012) and
it is reasonable to assume that simulated ow elds are sensitive to
changes in the structural geological model.
We propose a framework to test sensitivities of simulated ow
elds with respect to structural parameters derived from geological data, and to use observed ow eld responses to invert for
these structural parameters. We establish an automated link
between structural geological modelling (using an implicit geological modelling method) and multi-phase ow simulations (using
the general-purpose ow simulator TOUGH2). TOUGH2 is used for
a wide range of applications, from hydrogeological studies and
contaminant transport, to carbon sequestration, geothermal reservoir engineering and nuclear waste disposal (Pruess et al., 2011).
The link to TOUGH2 is computationally enabled via PyTOUGH, a
set of Python modules offering pre- and postprocessing routines
for TOUGH2 simulations (Wellmann et al., 2011). Our forward
workow from structural data to ow simulations is then integrated into an inverse modelling framework, iTOUGH2 (Finsterle,
1999), to use these data as parameters in inversions as well as
sensitivity and uncertainty analyses.
The evaluation of sensitivities of simulation results to input
parameters is often performed using a manual procedure, for
example by testing the inuence of minimal and maximal parameter
values. Although this procedure can provide insights into the model
behaviour, the overall informational value of the analysis is restricted
(e.g. Carrera et al., 2005). A systematic analysis of sensitivities based
96
Geomodeller
Geological
modelling
parameters
Structural
geological
data
PEST interface
Template file
External
simulation
Instruction file
PyTOUGH
Discrete
geological
model
Geological
model
(continuous
in 3-D)
TOUGH2
input file
Mesh definition
iTOUGH2
Dummy
simulation
TOUGH2
Simulation
and other simulation settings, this procedure provides the basis for
the ow simulation.
The technical difculty in automating the entire procedure lies
in the rst part: the generation of a discrete geological model
directly from geological data or structural parameters. We address
this by combining an implicit structural geological modelling
method with existing pre- and postprocessing tools through a
set of Python and C programs. The pre-existing software that
we integrate is partly commercial, but all our novel developments
are open-source and freely available (see Appendix B).
97
98
stored in the mesh and input les for the TOUGH2 simulator. For
an example, see A.1.
2.1.4. Flow simulation and analysis of results
The multiphase ow simulation is performed with TOUGH2,
using any of the available equation of state (EOS) modules (Pruess
et al., 2011; Pruess and Spycher, 2007a). As the simulation itself is
executed with a system call, no further automation is required at
this step. Once the simulation is performed, the output le is
analysed, again with PyTOUGH. With the grid methods described
in the previous step, it is possible to automatically visualize the
simulation results, including plots of thermodynamic variables at
one block over time, slice plots through the model, or full 3-D
visualisations with the Visualization Tool Kit (www.vtk.org).
The ow simulation itself and the analysis of the results
complete the workow from geological data to ow simulation.
As all steps are integrated into Python modules, the complete
automation of the workow is straight-forward. It is, for example,
possible to move a geological surface contact point vertically,
which triggers an update of the geological and ow models, the
ow simulation and analysis or results to observe what effect this
change has on the simulated ow eld. A practical example of this
possibility is described in Section 3.1.
S
z = 2 km
RT
RW
FT
Seal
RE
Reservoir
Fault zone
FB
Structural geol.
parameters
E-W = 5 km
Fig. 2. Conceptual model for CO2 injection study: 2-D vertical model showing anticlinal
structure, potential leakage through fault zone, and position of shallow observation
wells. The geological model is parameterised with six structural geological parameters:
three points (RW, RT, and RE) for the shape and position of the anticline, one point (S) for
the top position of the seal, and two points (FT and FB) for the position of the fault zone.
Error bars indicate uncertainties in these parameters: reservoir top and seal have
uncertain depths, and the fault zone has uncertain lateral position.
99
shale. The reservoir cap rock (i.e. the seal) is simulated as a shale,
while all other rocks are simulated as sand-rich lithologies. Relative
permeability and capillary pressure functions are dened using the
van Genuchten model (Van Genuchten, 1980).
The simulation is performed in two steps. To determine initial
pressure and temperature conditions, a steady-state conductive
temperature eld is simulated for a basal heat ux of 0.06 W/m2
and an atmospheric temperature of 15 1C, resulting in a temperature gradient of approximately 30 1C per kilometer. Pressure at the
surface is set to 1 atmosphere. In the next step, we simulate the
injection of 25 kg/s of CO2 into the anticlinal structure for 30 years.
Initial salt mass fraction in the entire model domain is 1%, and no
CO2 is present before injection. The simulation of CO2 injection
itself is performed in isothermal mode.
The combination of geological modelling and TOUGH2 simulation is an example of the rst part of the workow presented in
Fig. 3. Discrete geological model, spatial distribution of CO2 after 30 years of injection, and CO2 at observation wells for (a) the base case and (b) the modied version
generated by adding 300 m to the lateral position of the fault (parameters FT and FB in Fig. 2). Note that geological model construction, discretisation, TOUGH2 input le
generation and simulation, and visualisation of results are automatically updated without any further manual interaction (see Appendix A for code). (a) Base case.
(b) Modied model.
100
Id
Structure
Property
RW
RE
RT
S
FT
FB
log(kR)
log(kS)
log(kF)
R
S
F
Standard deviation
Sensitivity
A Priori
Marginal
Output
50
50
50
50
500
500
0.3
1.0
1.5
2.5
5
10
10.600
40.100
17.700
23.500
41.600
163.000
0.057
5.350
0.848
0.8
75.5
58.0
0.621
0.419
0.412
0.657
0.871
0.585
0.410
0.047
0.756
0.502
0.337
0.048
53.4
12.0
43.8
5.2
152.3
27.1
60.4
10.6
7.0
48.1
0.0
10.1
Table 1
Initial values, standard deviations and ranges of geological parameters and rock properties.
Type
Property
Parameter
Parameter value
Id (unit)
Name
Initial
Stdev
From
To
RW (m)
RE (m)
RT (m)
S (m)
FT (m)
FB (m)
log(kR) (m2)
log(kS) (m2)
log(kF) (m2)
R (%)
S (%)
F (%)
Reservoir left
Reservoir right
Reservoir top
Seal
Fault position
Fault position
Reservoir perm.
Seal perm.
Fault perm.
Reservoir por.
Seal por.
Fault por.
(0)
(0)
(0)
(0)
(0)
(0)
12.1
16
11.5
15
10.3
15
50
50
50
50
500
500
0.3
1.0
1.5
2.5
5
10
100
100
100
100
1000
1000
13
17
15
5
2
5
100
100
100
100
1000
1000
11
15
11
30
15
35
101
Fig. 4. Matrix visualisation of estimated direct parameter correlations. The structural parameter dening the top position of the fault (FT) and the permeability of
the fault kF show the lowest correlations with other parameters.
102
Fig. 6. Examples of structural models explored during parameter estimation with the downhill simplex method, requiring only an adjustment of three structural parameters.
Fig. 7. Results of uncertainty propagation analysis for total mass of CO2 in the different geological units as a function of time. The green line shows the median value, dashed
blue lines 5% and 95% quantiles and the gray dots lower and upper bounds. The numbers indicate the number of the parameter set leading to this result. (For interpretation
of the references to color in this gure caption, the reader is referred to the web version of this article.)
103
Fig. 8. Single realisations of the structural geological model corresponding to the parameter set for shortest (model 79, left gure) and longest (model 74, right gure) time
for leakage into the fault zone and the atmosphere (Fig. 7).
the reservoir (kR and R ), and the full covariance matrix (see Table
C1) as determined at the minimum of the objective function.
Results of the analysis are shown in Fig. 7. The green lines in
the four subgures represent the median for the mass of CO2 in
the respective geologic units, the dashed blue lines the 5% and 95%
quantiles, and the grey dots are the minimal and maximal values
with numbers indicating the parameter set leading to this result.
The uncertainty in structural parameters and reservoir properties
considerably affect the predictions of interest. For example, the
CO2 arrival time at the fault ranges from 3 to 8 years, and the
estimated total amount of CO2 stored in the reservoir after an
injection period of 30 years varies from 4 109 to 1.2 1 10 kg.
Note that the amount of CO2 leaking through the fault to the
atmosphere is very large in this synthetic reservoir. This unfavourable outcome may be a result of the 2-D nature of the model along
with the chosen location and properties of the fault, which
establish an escape pathway for the injected CO2 that cannot be
bypassed, leading to the high leakage amount once the cumulative
amount injected has reached the limited storage volume beneath
the anticlinal structure.
The two structural models corresponding to the parameter sets
where CO2 reached the fault and atmosphere rst (parameter set 79)
and last (parameter set 74) are shown in Fig. 8. Although the
differences are not as pronounced as for the models explored
during the parameter estimation routine (Fig. 6), the differences in
the structural models are clearly visible in the position of the fault
and the shape of the anticline.
4. Discussion
The core of our method lies in the application of an implicit
geological modelling method that enables the construction of
realistic and complex full 3-D structural models with a lowdimensional parameterisation (Calcagno et al., 2008). We examined here a 2-D model for a relatively simple structural setting.
However, numerous examples exist where the same implicit
modelling method has been applied to complex 3-D geological
settings (Martelet et al., 2004; Maxelon and Mancktelow, 2005;
Joly et al., 2000; Calcagno et al., 2012). An important consideration is that the structural parameters are closely related to
typical geological observations. In our synthetic simulation
study, we considered observations of points dening the surface
contact between main geological units (RW, RT, RE and S in Fig. 2)
and the position of a fault (FT, FB). Orientation data, e.g., the dip
of a fault, can be incorporated in an analogous manner (see the
example in A.3). Because orientation data are considered as
gradients of the potential eld (Lajaunie et al., 1997), they are
not restricted to positions on an observed surface but can be
included anywhere in space, for example derived from measurements of sedimentary layering within one unit. The ability
to include both aspects, structural points as well as orientation
measurements, provides great exibility in the construction of
the structural models. However, special care should be taken in
the set-up of the initial model by limiting the number of
structural parameters and by making sure they are only weakly
correlated.
We described in detail in the introduction the difference between
changing the structural model, as we do here, and adjusting spatial
distributions of properties, as commonly performed with geostatistical
methods. Both aspects usually contain uncertainties which, ideally,
should be considered in a realistic evaluation where a ow simulation
is based on an initial structural model. Geostatistical methods for the
simulation and estimation of property heterogeneity have already
been implemented into iTOUGH2 (Finsterle and Kowalsky, 2008). Our
work provides the methods to consider uncertainties in the initial
structural model. A systematic evaluation of both uncertainties in the
structural model and smaller-scale heterogeneities is possible with
this combination and the topic of further research.
Representing complex geology in a numerical model may lead
to meshes with a very large number of elements and connections,
making the simulation computationally demanding. This is especially the case when thin layers or complex structural settings are
considered. The methods that we apply for geological modelling
and model discretisation are not restricted by the number of
elements. However, the computational demands of the TOUGH2
simulation may be a limiting factor. Note that TOUGH2-MP (Zhang
et al., 2008), a parallel version of the simulator, has been applied to
problems with several million grid blocks. TOUGH2-MP can be
integrated using PyTOUGH and executed as an external simulation
through the PEST interface.
The fact that distinct geological units of the continuous
geological model are mapped onto a discrete mesh may lead to
problems when numerically evaluating derivatives with respect to
structural parameters, as a small change in a structural parameter
might not change the discrete structural model at all. As mentioned before, this may prevent or limit the use of derivative-based
parameter estimation methods, specically the LevenbergMarquardt algorithm, which is generally very successful for non-linear
inverse problems. We thus used the downhill simplex as a
derivative-free parameter estimation algorithm in our demonstration of the workow. Other derivative-free parameter estimation
methods that could be applied include grid search, simulated
annealing, harmony search, differential evolutionary algorithm
and other global minimisation algorithms implemented in
iTOUGH2. However, different strategies can also be envisaged on
the level of the geological discretisation by ensuring that small
changes in geological parameters always lead to continuous,
104
constructed a structural geological model consisting of four geological units and dened six geological parameters (contact points
between the different units) that enabled us to modify the main
features of the model that are considered uncertain in our case: the
depth and shape of the anticlinal structure, the thickness of the seal,
and the lateral position of the fault. We showed that, with only a few
lines of code, it is possible to change the parameters dening the
position of the fault, and to update the input mesh for the ow
simulation given the new geological model. We showed that iTOUGH2
is able to examine the structural model in sensitivity, inverse modelling, and uncertainty propagation analyses. Given the often dominant
effect that the geological structure has on ow simulation results, the
proposed parameterisation of geological features and the integration
into the iTOUGH2 framework adds an important new capability, as it
allows the modeller to formally analyse aspects of the conceptual
model, estimate the geometry of geological structures, and evaluate
the impact of related uncertainties on the simulate system response.
Acknowledgments
We would like to thank the three anonymous reviewers for
their constructive comments. The rst author is funded by a CSIRO
Ofce of the Chief Executive Post-Doctoral Fellowship scheme
within the CSIRO Earth Science and Resource Engineering Division.
The work of the second author was supported, in part, by the U.S.
Dept. of Energy under Contract no. DE-AC02- 05CH11231. Special
thanks to Intrepid Geophysics Ltd. for providing an academic
version of the software GeoModeller.
For the TOUGH2 simulation, a template TOUGH2 input le is adapted and a new mesh is generated from the exported model:
105
A slice plot of distribution of CO2 after 30 years of injection (the last time step) is generated with
106
In a similar way, it would be possible to adjust orientation measurements, for example to add 10 degrees to the dip of a fault
orientation measurement:
A.4. Adjusting the Python script for use with iTOUGH2 through the PEST interface
The Python script for geological model construction and export has to be converted into a PEST template le for use with iTOUGH2.
Only some minimal changes are required, basically substituting the values dening the relative changes with a PEST-style variable that can
be interpreted by iTOUGH2. Following the example in A.3, an example would be
Complete examples for PEST template and iTOUGH2 input les are available on the online repositories.
107
A 2.x Python installation, including matplotlib, Numpy and Scipy (available on - http://www.python.org);
PyTOUGH, freely available on - https://www.github.com/acroucher/PyTOUGH;
iTOUGH2 with the ECO2N modules (see - http://esd.lbl.gov/ITOUGH2/ for software, source code, and licensing);
The commercial geological modelling software Geomodeller (See- http://www.geomodeller.com).
Table C1
Matrix with estimated parameter variances and covariances (diagonal and lower triangular matrix) and correlation coefcients (upper triangular matrix) used for LHS
sampling.
RW
RT
FT
kR
R
RW
RT
FT
kR
0.23 102
0.17 102
0.15 103
0.29
0.55 10 2
0.21
0.31 103
0.94 103
0.31
0.12 10 1
0.53
0.886
0.36 104
0.32
0.64 10 3
0.40
0.12
0.04
0.23 10 1
0.96 10 3
0.16
0.10
0.002
0.89
0.50 10 4
Fig. C1. Estimated covariances for the parameters in the CO2 injection study, obtained as additional result from the sensitivity study (Section 3.2.1).
108
Fig. C2. Visualisation of the objective function for the two most sensitive parameters: the position of the top of the fault (FT), and reservoir porosity R .
The Python modules are independent of the underlying operating system. iTOUGH2 can be compiled on a wide range of operating
systems and Geomodeller is currently available for Windows and Linux. The simulations presented in this work were performed on a 64bit PC running Ubuntu Linux. The workow has also been tested successfully on Windows PCs.
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