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Validation of a Fully Coupled THM Finite Element Code: Simulation of CIEMAT

Mock-Up Test

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Validation of a Fully Coupled THM Finite Element Code: Simulation of

CIEMAT Mock-Up Test
Ayman A. Abeda* and Wojciech T. Sołowskia
a
Aalto University, Department of Civil Engineering, P.O.Box 12100, FI-00076 Aalto, Finland
* ayman.abed@aalto.fi (corresponding author’s E-mail)

Abstract

This contribution presents simulation of the Mock-Up test performed by CIEMAT (Madrid, Spain) [1].
The numerical model employs enhanced Barcelona Basic Model [2] coupled with water retention behaviour
and water transport as given in [3,4]. In addition, the used theoretical framework takes full consideration of
the thermal effects on the behaviour of bentonite. All the parameters in the simulation have been chosen
based on experimental data [3,5,6].
The calculation is performed in custom Finite Element code build at Aalto University [4]. The calculated
results are in good agreement with the experimental measurements validating the correctness of the
implementation of the code. This study also confirms that a realistic estimation of the thermo-hydro-
mechanical parameters is essential for a better prediction of the system behaviour in the physical reality.

Keywords: Finite Element Method, Unsaturated soil, nuclear waste repositories, THM coupling

1. Introduction

In the framework of THEBES project for modelling bentonite behaviour, Aalto University takes the role
of developing a new numerical code to simulate the fully coupled thermo-hydro-mechanical behaviour of
bentonite. The simulation of CIEMAT mock-up test is an excellent test for the validation of the code and
general modelling framework due to the well-defined boundary conditions, measured data and the very
good characterization of the selected bentonite. This experiment was also modelled by many research
groups [6,7] giving the opportunity to create clear idea about the expected results and possible modelling
problems. After a brief introduction on the governing equations, the physical test is described together with
the properties of the FEBEX bentonite. The finite element model and the boundary conditions are then
presented. Finally, the paper discusses the numerical results and compares them to the measurements.

2. Governing Equations and Solution Strategy

In this section, a summary of the adopted balance equations is given. The full derivation of these
equations is out of the scope of this contribution. Fully detailed description and derivation of the used
framework can be found in [4].
2.1 Mass balance equations
The soil is modelled as a porous medium consisting of the solid phase (s), the gas phase (g) and the
liquid phase (l). Each phase has its components: (i) the solid phase has the solid soil particles as the only
component, (ii) the gas phase is decomposed into the dry air (a) and the water vapour (w) and (iii) the liquid
phase consists of the liquid water (w) and the dissolved dry air (a). The compositional method [8] is used
to derive the mass balance equations for the soil components.
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Table 1. Summary of constitutive assumptions for fluid and thermal flow

Fluid flow Vapour diffusion
Darcy’s law: Philip and De Vries model [9]:
𝒈
𝒒𝑖 = −𝐾𝑖 (𝛁ℎ𝑖 + 1) 𝒋𝒘 = −𝐷
⏟ 𝑣𝑤 𝛁ℎ𝑤 + 𝐷𝑣𝑤 𝛁ℎ𝑔 − 𝐷
⏟𝑣𝑇 𝛁𝑇
𝑚𝑜𝑖𝑠𝑡𝑢𝑟𝑒 𝑡𝑒𝑟𝑚 𝑡𝑒𝑚𝑝𝑒𝑟𝑎𝑡𝑢𝑟𝑒 𝑡𝑒𝑟𝑚
Water retention curve (van Genuchten model [10]):
Note: 𝐷𝑣𝑤 and 𝐷𝑣𝑇 are diffusion coefficients that are dependent on soil
𝑆 𝑙 = (𝑆𝑠𝑎𝑡
𝑙 𝑙 )[1
− 𝑆𝑟𝑒𝑠 + (𝑔𝛼 |𝜓|) 𝑔𝑛 ]𝑔𝑚 + 𝑆𝑟𝑒𝑠
𝑙
tortuosity 𝜏, thermal enhancement factor 𝑓𝑇𝑣 , degree of saturation, soil
𝑙
𝑆𝑠𝑎𝑡 𝑙
, 𝑆𝑟𝑒𝑠 : degree of saturation at full and residual state porosity and molecular diffusivity of water vapour in air 𝐷𝑎𝑡𝑚 .

Relative permeability [11]: Heat flow

3 Fourier’s law:
𝑆 𝑙 − 𝑆𝑟𝑒𝑠
𝑙
𝐾 𝑙 = 𝐾𝑠𝑎𝑡
𝑙
( 𝑙 )
𝑙
𝑆𝑠𝑎𝑡 − 𝑆𝑟𝑒𝑠 𝒒𝑇 = −λ 𝑇 𝛁𝑇
𝑆 𝑙 + 𝑆𝑔 = 1 𝑙 𝑔
λ 𝑇 = 𝜆𝑆𝑠𝑎𝑡 𝜆𝑆𝑑𝑟𝑦
𝑔𝑛𝑜 1
𝑔𝛼 = (𝜎𝑜𝑡 /𝜎 𝑡 )𝑔𝛼𝑜 ; 𝑔𝑛 = ; 𝑔𝑚 = −1
1 − 𝜉𝑛𝑇 𝑔𝑛𝑜 (𝑇 − 𝑇𝑜 ) 𝑔𝑛
𝑙 𝑙
𝑆𝑠𝑜 = 𝑆𝑠𝑎𝑡 + 𝜉𝑤𝑇 (𝑇 − 𝑇𝑜 ); 𝜎 𝑡 = 0.118 − 1.54 × 10−4 𝑇 λ 𝑇 , λ𝑠𝑎𝑡 and λ𝑑𝑟𝑦 : average, saturated and dry thermal conductivities
ℎ𝑤 , ℎ𝑔 and 𝜓: water pressure head, gas pressure head and suction head
𝐾𝑖 and 𝑆 𝑖 : permeability and degree of saturation of fluid 𝑖 = 𝑙, 𝑔 𝜓 = ℎ𝑔 − ℎ𝑤 .
𝑔𝛼 , 𝑔𝑛 , 𝑔𝑚 , 𝜉𝑤𝑇 , 𝜉𝑛𝑇 and 𝑆𝑠𝑜
𝑙
: van Genuchten parameters with thermal 𝜎 𝑡 : water surface tension.
effects [4,12].

Accordingly, the general mass balance equation for any one component is written as:

𝜕(𝜙 𝑖 𝜌𝑖 𝜔𝑘𝑖 )
𝛁 ∙ (𝜙 𝑖 𝜌𝑖 𝜔𝑘𝑖 𝒗𝑖 ) +
+⏟ 𝛁 ∙ 𝒋𝑖𝑘
⏟ = 𝑄
⏟𝑘
𝑖
⏟ 𝜕𝑡 (1)
𝑎𝑑𝑣𝑒𝑐𝑡𝑖𝑜𝑛 𝑡𝑒𝑟𝑚 𝑛𝑜𝑛−𝑎𝑑𝑣𝑒𝑐𝑡𝑖𝑜𝑛 𝑡𝑒𝑟𝑚 𝑠𝑖𝑛𝑘/𝑠𝑜𝑢𝑟𝑐𝑒 𝑡𝑒𝑟𝑚
𝑠𝑡𝑜𝑟𝑎𝑔𝑒 𝑡𝑒𝑟𝑚

where the symbols 𝜙 𝑖 and 𝜌𝑖 denote volume fraction and density of the phase 𝑖 (𝑖 = 𝑠𝑜𝑙𝑖𝑑, 𝑙𝑖𝑞𝑢𝑖𝑑, 𝑔𝑎𝑠).
The mass fraction of component 𝑘 in the 𝑖-phase is expressed by 𝜔𝑘𝑖 = 𝜌𝑘𝑖 ⁄𝜌𝑖 . The phase-velocity vector
is represented by 𝒗𝑖 whereas 𝒋𝑖𝑘 is the non-advective flux vector of the component 𝑘. The sink or source
𝑔
term 𝑄𝑘𝑖 of the component 𝑘 obeys the constraint 𝑄𝑘𝑠 + 𝑄𝑘𝑙 + 𝑄𝑘 = 0 in absence of any external
sink/source. Based on Equation (1) the following balance equation for each component can be derived:

1- Mass balance of the water component

𝑙 𝑙
𝑔 𝜕𝑇 𝑔 𝜕𝜀𝑣 𝑔 𝜕𝑆 𝜕𝜌𝑤
−(1 − 𝑛)(𝑆 𝑙 𝜌𝑤
𝑙
+ 𝑆 𝑔 𝜌𝑤 )𝛽𝑠𝑇 + (𝑆 𝑙 𝜌𝑤
𝑙
+ 𝑆 𝑔 𝜌𝑤 ) 𝑙
+ 𝑛(𝜌𝑤 − 𝜌𝑤 ) + 𝑛𝑆 𝑙
𝜕𝑡 𝜕𝑡 𝜕𝑡 𝜕𝑡 (2)
𝑔
𝜕𝜌𝑤𝑔 𝑙 𝑙) 𝑔 𝑔
+ 𝑛𝑆 + 𝛁 ∙ (𝜌𝑤 𝒒 + 𝛁 ∙ (𝜌𝑤 𝒒𝑔 ) + 𝛁 ∙ 𝒋𝑤 = 0
𝜕𝑡

2- Mass Balance of the dry air component

𝜕𝑇 𝜌𝑎 [𝑆 𝑔 + 𝐻𝑆 𝑙 ] 𝜕𝑛 𝜕𝜌𝑎 𝜕𝑆 𝑙 𝜕𝐻 𝜕𝑇
𝑛𝜌𝑎 [𝑆 𝑔 + 𝐻𝑆 𝑙 ]𝛽𝑠𝑇 + + 𝑛[𝑆 𝑔 + 𝐻𝑆 𝑙 ] + 𝑛𝜌𝑎 [𝐻 − 1] + 𝑛𝜌𝑎 𝑆 𝑙
𝜕𝑡 1−𝑛 𝜕𝑡 𝜕𝑡 𝜕𝑡 𝜕𝑇 𝜕𝑡 (3)
𝑔
+ 𝛁 ∙ (𝜌𝑎 𝒒𝑔 ) + 𝛁 ∙ (𝜌𝑎 𝐻𝒒𝑙 ) − 𝛁 ∙ 𝒋𝑤 = 0

where 𝑆 𝑙 and 𝑆 𝑔 denote liquid and gas degree of saturation, respectively. The symbols 𝑇, 𝑛, 𝜀𝑣 , 𝛽𝑠𝑇 and 𝐻
stand for temperature, porosity, volumetric strain, coefficient of solid thermal expansion and Henry’s
volumetric coefficient of solubility, respectively. The flow velocity of the liquid phase 𝒒𝑙 and the gas phase
𝒒𝑔 are assumed to obey Darcy’s law [13]. Furthermore, the above equations show that constitutive
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𝜕𝑆 𝑙 𝜕𝜀𝑣
assumptions are required to quantify 𝜕𝑡
, 𝜕𝑡
, 𝒒𝑙 and 𝒒 𝑔 . The used constitutive assumptions are
summarized in Table 1.

2.2 Energy balance equation

The enthalpy balance equation is given as follows [14-17]:

𝜕Φℎ 𝑔
+ 𝐿𝑄
⏟ 𝑤 + 𝛁⏟∙ 𝒒ℎ =0
⏟𝜕𝑡 (4)
𝑙𝑎𝑡𝑒𝑛𝑡 ℎ𝑒𝑎𝑡 𝑜𝑓 𝑣𝑎𝑝𝑜𝑟𝑖𝑧𝑎𝑡𝑖𝑜𝑛 ℎ𝑒𝑎𝑡 𝑑𝑢𝑒 𝑡𝑜 𝑐𝑜𝑛𝑑𝑢𝑐𝑡𝑖𝑜𝑛 𝑎𝑛𝑑 𝑐𝑜𝑛𝑣𝑒𝑐𝑡𝑖𝑜𝑛
𝐻𝑒𝑎𝑡 𝑠𝑡𝑜𝑟𝑎𝑔𝑒

where Φℎ is the soil heat capacity and 𝒒ℎ is the heat flux including conduction and convection. Symbol
𝑔
𝐿 represents the latent heat of water vaporization and 𝑄𝑤 is the rate of water vapour production which can
be derived based on Equation (1). The constitutive assumptions related to the heat flow and the soil thermal
conductivity are given in Table 1. The soil heat capacity is derived by adopting a suitable thermodynamic
state function that requires the specific heat capacities of each bentonite components to be used.

2.3 Mechanical Balance Equation

The local static mechanical balance equation is given as:

𝛁 ∙ 𝝈𝒕𝒐𝒕 + 𝒃 = 0 (5)

where 𝝈𝒕𝒐𝒕 and 𝒃 stands for the total stresses and the body forces at a certain point of the domain,
respectively. The body forces are usually due to the self-weight which is related to the density. To calculate
the developed stresses as a consequence of the applied loading increment (thermal, hydraulic or mechanical
load), a suitable constitutive model for unsaturated soil is needed. In this study, an extended version of the
Barcelona Basic Model (BBM) that accounts for thermal effects on mechanical behaviour [2,18,19] is
employed. The full description of the model and the numerical implementation is available elsewhere [20-
25]. The basic ingredients in BBM framework are listed in Appendix A.

Fig. 1 Mock-Up test details (modified after [1])

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2.4 Solution strategy

The finite element method is employed to discretise the balance Equations (2), (3), (4) and (5) while a
fully implicit finite differences scheme is used for the time discretization. The resulted coupled system of
nonlinear algebraic equations is solved using Newton-Raphson iterations.
This formulation is implemented into a computer code [4] using NUMERRIN numerical solver [26]. In
the remainder of this paper, the implemented code is referred to as “Aalto Code”. The following section
illustrates numerical results of a validation example that are generated using Aalto Code.
3. CIEMAT experiment

Within the framework of FEBEX research project [27], CIEMAT (Madrid, Spain) performed a full scale
Mock-Up test with controlled boundary conditions that resembles the real in-situ situation of nuclear waste
barrier [1]. As can be seen in Fig. 1, the test used two electrical heaters to simulate the temperature produced
by the nuclear waste canisters. Those were surrounded by a clay barrier made from compacted “FEBEX”
bentonite blocks. The test was fully instrumented with automatic control of the heater temperature, sensors
to measure the evolution of the main variables in the system (temperature, relative humidity, stresses etc.)
and a data acquisition system to record and process the collected data by the sensors. Due to symmetry only
the indicated part in Fig. 1 is numerically modelled in axisymmetric conditions.
The bentonite blocks have an average initial water content of 14% which corresponds to an initial suction
of about 120MPa. The initial dry density is 1770.0 Kg/m3 and the total mass of bentonite used in the test is
22.5t. The dry density would decrease after saturation to an average targeted value of 1650 Kg/m3 after the
closure of the gaps between the blocks due to bentonite swelling.

Fig. 2 Finite element model of the Mock-Up test: (a) mesh and dimensions; (b) mechanical boundary
conditions; (c) hydraulic boundary conditions; (d) thermal boundary conditions.
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After an initial saturation phase, the heaters are put to work in three stages: (i) in the first 6 days they
are subjected to an electrical power of 250W per heater (ii) in the following 4 days the power is increased
to 500W/heater (iii) after these initial phases, the temperature is automatically controlled as such it stays at
100oC throughout the test operational life. A special system (see Fig. 1) is employed to ensure continuous
hydration of the bentonite through the outer boundaries by applying water under 0.55MPa pressure. Due to
limited data, the numerical simulation is only performed for the first 2500 days of the test duration.

4. Finite Element Model

Fig. 2 shows the finite element model as used in this validation example. The mesh is first subjected to
a convergence study where an enough accurate mesh is found to consist of 1396 4-noded quadrilateral
elements with four stress integration points per element, see Fig. 2 (a). To simulate a constant volume
conditions the model is constrained in the directions normal to its boundaries as it clear in Fig. 2(b). The
hydraulic and thermal boundary conditions are shown in Fig. 2(c) and (d). The thermal load is applied as
in the real test where the boundary near the heater is first subjected to total of 250W followed by 500W of
energy flux during the first ten days. After that, the thermal boundary condition is changed to the prescribed
temperature of 100oC. The outer boundary of the model is kept at the prescribed temperature of 24oC which
simulates the recorded average room temperature. As no gas pressure measurements are provided, the gas
pressure is assumed to stay atmospheric everywhere in the solved domain. An initial stress of 10kPa is
assigned to the bentonite which simulates the average bentonite self-weight in the middle container.

4.1 FEBEX bentonite properties

The FEBEX bentonite is exposed to an intensive thermal, hydraulic, mechanical and chemical testing
to characterize its relevant properties [3,5,6]. These data are used to calibrate and derive the required
modelling parameters which are listed in Table 2.

Table 2. FEBEX bentonite properties as used in the analysis (for a better understanding of mechanical
parameters see Appendix A)

(a) Mechanical properties

𝜈 𝜅𝑜 𝜅𝑠𝑜 𝑛 𝛼𝑜 [1/K] 𝛾𝑇 𝛼2 𝛼𝑘 𝛼𝑘𝑠1 𝛼𝑘𝑠2
0.4 0.05 0.3 0.35 1.5E-4 0.25 0.0 -3.0E-6 -0.147 0.0

𝑐 [kPa]
𝑀 𝑘 𝑝𝑟𝑒𝑓 𝜆 𝛽[1/kPa] 𝑟 𝑝𝑐 [kPa] 𝜌𝑇 𝑝𝑜∗ [kPa]
1.0 0.1 12.0 0.15 1.0E-4 0.925 500.0 0.2 1.2E+4

(b) Hydraulic properties

𝑙 𝑙 𝑙 [m/s]
𝑔𝛼𝑜 [1/m] 𝑔𝑛𝑜 𝑆𝑟𝑒𝑠 𝑆𝑠𝑎𝑡 𝜉𝑛𝑇 [1/K] 𝜉𝑤𝑇 [1/K] 𝐾𝑠𝑎𝑡
3.5E-04 1.22 0.0 1.0 -1.0E-4 -1.5E-3 1.9E-14

(c) Thermal properties

𝜆𝑠𝑎𝑡 [W/m/K] 𝜆𝑑𝑟𝑦 [W/m/K] 𝜏 𝑓𝑇𝑣
1.15 0.47 0.87 1.0

5. Discussion of numerical predictions

The numerical results at the control points 1, 2, 3 and 4 in Fig. 2(a) are depicted in Fig. 3. These numerical
results are compared to the measured data given by [1]. In Fig. 3(a) the code predictions are in a good
agreement with the relative humidity measurements, especially during the first 500 days. After that the
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numerical predictions deviate from measurements showing faster hydration. In contrary, the code
predictions are in very good agreement with the temperature measurements as can be seen in Fig. 3(b). The
same comment applies for the predicted water intake as shown in Fig. 3(d). The swelling pressure
predictions in Fig. 3(c) are the less satisfactory, even though the swelling pressure value at 2500 days is
predicted fairly well, the code predicts lower values during the initial stages of the test. That can be partially
related to micro-structure effect upon hydration which is not yet taken into account in the adopted hydro-
mechanical framework.

6. Conclusions

This article illustrates the performance of a newly developed fully coupled THM code through the
simulation of the well-documented CIEMAT Mock-Up test. The numerical results show that Aalto Code is
capable of providing reliable predictions for the bentonite behaviour under complex environmental
conditions as in the case of nuclear waste barriers. However, the adopted framework is still needs
improvement to consider properly the role and evolution of bentonite micro-structure. That is the aim of
the ongoing research, which will improve the constitutive relationships for mechanical behaviour of
bentonite, water and heat transport. On top of that, the framework should also incorporate the effects of
saline water on the behaviour of swelling clay barriers.

(a) (b)

(c) (d)

Fig. 3 Numerical results versus measurements: (a) relative humidity; (b) temperature; (c) swelling
pressure; (d) water intake.
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Acknowledgements

The authors would like to gratefully acknowledge that the presented research has been funded by
KYT2018 Finnish Research Programme on Nuclear Waste Management via THEBES project.

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Appendix A

Basic components in Barcelona Basic model is summarized in what follows [2,18,19]

The net stress rate is determined as

𝜅𝑠 (𝛼𝑜 +𝛼2 Δ𝑇) 𝜕𝑄
𝝈̇ = 𝑫e 𝜺̇ − 𝑫e 𝒎𝑇 𝑠̇ + 𝑫e 𝒎𝑇 𝑇̇ − 𝑫e 𝛬̇
3𝑣(𝑠+𝑃𝑎𝑡𝑚 ) 3 𝜕𝝈

where 𝑫e is the elasticity matrix which is dependent on the soil swelling index 𝜅 , isotropic net pressure
𝑝 = tr(𝜎)/3, the specific volume 𝑣 and Poisson’s ratio 𝜈 . The symbols 𝜺̇ , 𝒎, 𝑠, 𝑃𝑎𝑡𝑚 and 𝛬̇ stands for
total strain rate, unity vector, suction, atmospheric pressure and a plastic multiplier, respectively. The
parameters 𝜅𝑠 , 𝛼𝑜 and 𝛼2 are the suction swelling index and thermal elastic expansion parameters,
respectively. The temperature increment is denoted by Δ𝑇. In order to account for the swelling nature of
some soils, the elastic stiffness is made pressure dependent as follows:
𝜅 = 𝜅𝑜 (1 + 𝛼𝜅 𝑠)

𝑝 𝛼𝜅𝑠2 𝑠
𝜅𝑠 = 𝜅𝑠𝑜 (1 + 𝛼𝜅𝑠1 𝑙𝑛 ( 𝑐 )) 𝑒
𝑝𝑟𝑒𝑓

where 𝜅𝑜 and 𝜅𝑠𝑜 are reference values of 𝜅 and 𝜅𝑠 , respectively. Extra material parameters 𝛼𝜅 , 𝛼𝜅𝑠1 , 𝛼𝜅𝑠2
𝑐
and 𝑝𝑟𝑒𝑓 are needed in this case.

The yield surface F is described by

𝐹 = 𝑞 2 − 𝑀2 (𝑝 + 𝑝𝑠 )(𝑝𝑜 − 𝑝) = 0

where 𝑀 is the slope of critical state line and 𝑞 stands for the deviatoric stress:
 15th IACMAG www. 15iacmag.org
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1
𝑞= √(𝜎1 − 𝜎2 )2 + (𝜎2 − 𝜎3 )2 + (𝜎3 − 𝜎1 )2 ,
√2

where 𝜎1 , 𝜎2 and 𝜎3 are the principal stresses. The plastic strain direction is determined using a plastic
potential function Q:
𝑄 = 𝛼𝑞 2 − 𝑀2 (𝑝 + 𝑝𝑠 )(𝑝𝑜 − 𝑝) = 0

The factor 𝛼 which allows for the recovery of the Jaky’s approximation of coefficient of at rest soil pressure
𝐾0 in 1D compression, is defined as
𝑀(𝑀 − 9)(𝑀 − 3) 𝜆
𝛼= ,
9(6 − 𝑀) 𝜆−𝜅

where 𝜆 is the slope of normal consolidation line. Extended thermal BBM assumes, that the soil shear
strength is affected by suction and temperature as follows
𝑇 Δ𝑇
𝑝𝑠 = 𝑘𝑠𝑒 −𝜌 ,

where 𝜌𝑇 and 𝑘 are material constants. The soil preconsolidation pressure 𝑝𝑜 is also considered to be suction
and temperature dependent through the equation
𝜆−𝜅
∗
𝑝𝑜𝑇 𝜆𝑠 −𝜅
𝑝𝑜 = 𝑝𝑐 ( 𝑐 )
𝑝

with
𝜆𝑠 = 𝜆[(1 − 𝑟)𝑒 −𝛽𝑠 + 𝑟]

and

∗
𝑇
𝑝𝑜𝑇 = 𝑝𝑜∗ (1 − 𝛾𝑇 log ( ))
𝑇𝑜

where the preconsolidation pressure at full saturation and at the reference temperature 𝑇𝑜 = 20 oC is
indicated by 𝑝𝑜∗ . The parameters 𝑝𝑐 , 𝛽, r, 𝛾𝑇 are material constants that have to be experimentally
determined. Finally, the preconsolidation pressure is updated as:
𝑣𝜀̇ 𝑣
𝑝
∗ 𝜆−𝜅
𝑝𝑜∗ = 𝑝𝑜𝑖 𝑒 ,
∗
where 𝑝𝑜𝑖 is the initial preconsolidation pressure and 𝜀̇𝑝𝑣 = tr(𝜺̇ 𝑝 ) is the plastic volumetric strain rate.

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