Upscaling Strategies for Modeling Clay-Rock Properties

Marry, Virginie; Rotenberg, Benjamin

doi:10.1016/b978-0-08-100027-4.00011-5

Cited by 8 publications

(10 citation statements)

References 111 publications

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“…The molecular dynamics (MD) simulations allow one to assess the dynamic properties of the system. For the simulations of the clay systems, − the structure of the unit cell of the clay (Si 8 Al 4 O 20 (OH) 4 ) is obtained from, for example, Skipper et al The simulations mainly focus on the low-charge (Wyoming-type) montmorillonite M 0.75/ n (Si 8 )(Al 3.25 Mg 0.75 )O 20 (OH) 4 , where M represents a counterion (e.g., Li + , Na + , K + , Mg 2+ , Ca 2+ , or Sr 2+ ) and n is the charge on the ion. This clay contains coordinated tetrahedral silica sheet and octahedral alumina sheet forming 2:1 tetrahedral-octahedral-tetrahedral (TOT) layers.…”

Section: Simulation Detailsmentioning

confidence: 99%

“…The swelling processes of clays as a function of relative humidity (RH) and the diffusion processes of interlayer water and ions in clays have been extensively studied using molecular simulations. − These studies have shown that, for example, the hydration energy of the ions in the interlayer space of the clays plays a key role in the swelling process. The layering of water molecules was observed in the interlayer space.…”

Section: Introductionmentioning

confidence: 99%

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Overview of the Adsorption and Transport Properties of Water, Ions, Carbon Dioxide, and Methane in Swelling Clays

Nair

Cui

Sun

2021

ACS Earth Space Chem.

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It is quite challenging to understand the details of the complex mechanisms involved in the swelling processes of clays such as montmorillonite as a function of relative humidity (RH), and the adsorption and transport processes of CO2 and CH4 in swelling clays. Here we present a review of the molecular simulation results for the swelling clay systems which not only compare well with the experimental data but also provide deep insights into the details of these mechanisms. The presence of CO2 and CH4 hardly affects the distribution and mobility of the interlayer water and ions in these systems. Under all conditions, the stable basal d-spacing was mainly determined by the type of counterion present in the interlayer region and the amount of water in each hydration state was almost independent of the RH and the layer charge. The uptake of CH4 in the 1W state of the Na-clay was much smaller compared to that of CO2. The adsorbate mobility generally increased with increasing hydration/RH because of the associated swelling of the interlayer region. Interestingly, the uptake of CO2 in the high-charge clay was dramatically decreased, and the mobility of CO2 in each hydration state was almost independent of the type of cation. The preferential adsorption of CO2 over CH4 plays an important role in the diffusion processes. Such an understanding is important for the successful mitigation of climate change via storage of anthropogenic CO2 in geological formations.

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Section: Simulation Detailsmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Overview of the Adsorption and Transport Properties of Water, Ions, Carbon Dioxide, and Methane in Swelling Clays

Nair

Cui

Sun

2021

ACS Earth Space Chem.

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“…Theory (Marry and Rotenberg, 2015), the complexity of these phenomena still makes it difficult to define a macroscopic model that will solve engineering-scale problems (i.e., behaviour of the repository) through the integration of microscopic processes. To obtain a macroscopic model, it is necessary to introduce simplifying hypotheses that avoid characterising some of the processes that occur at a microscopic level.…”

Section: Accepted Manuscriptmentioning

confidence: 99%

Modelling of compacted bentonite swelling accounting for salinity effects

Navarro

Yustres

Asensio

et al. 2017

Engineering Geology

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This paper presents a formulation to incorporate the influence of water salinity on the swelling behaviour of a MX-80 bentonite into previously developed hydro-mechanical models that can reproduce swelling under dilute conditions. The effects of salinity on macro-and microstructural water chemical potentials were introduced. In addition, a description of solute transport was included to characterise the evolution of the system's salinity. A simplified geochemical model was adopted to idealise the geochemical complexity of bentonite. In addition, the modelling of the destructuration process that occurs during swelling was modified to account for the effect of salinity. The formulation was implemented in a multiphysics partial differential equation finite element solver, and the numerical model was used to simulate several vertical free swelling tests with feed water of different salt contents (deionised, 10, 35 and 70 g/L). The results demonstrate that even though the model can be developed further, it represents a significant improvement over models that do not account for the effects of salinity.

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“…Our work has shown that NEMD is a promising tool in evaluating the nanoscale hydrodynamic proprieties of clay at elevated temperatures. The hydrodynamic properties from NEMD simulations in this study could be useful for developing a physics‐based multiscale model for fluid transport in clays through homogenization/upscaling techniques (e.g., 11,12,85 ) that is an ongoing effort.…”

Section: Closurementioning

confidence: 99%

“…However, it is difficult to study the hydrodynamics of clay at the molecular level through laboratory tests 10 . Indeed, the hydrodynamics of clay under non‐isothermal conditions is multiscale and multiphysics by nature in that clay is a natural nanomaterial and the transport at a larger scale is controlled by the transport through the smallest pore scale 11 . Multiscale modeling is a useful tool to study the hydrodynamics of clay at different temperatures.…”

Section: Introductionmentioning

confidence: 99%

Nonequilibrium molecular dynamics (NEMD) modeling of nanoscale hydrodynamics of clay‐water system at elevated temperature

Zhang

Song

2022

Num Anal Meth Geomechanics

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The engineering problems involving clay under non‐isothermal conditions (e.g., geothermal energy harvest, landfill cover system, and nuclear waste disposal) are multiscale and multiphysics by nature. The nanoscale hydrodynamics of clay at elevated temperature is essential in developing a physics‐based multiscale model for clay under non‐isothermal conditions. The nonequilibrium molecular dynamics (NEMD) is a useful tool to study the nanoscale hydrodyndamics of clay. This article presents an NEMD modeling of hydrodynamics of clay nanopores at elevated temperatures. Water flow confined in pyrophyllite and montmorillonite clay nanopores is investigated. The nonequilibrium state is maintained by uniformly exerting an external force on each water molecule. The NEMD simulations have provided a molecular‐scale perspective of temperature effect on clay‐water density, water flow velocity, shear viscosity, clay‐water slip length, hydraulic conductivity, and clay‐water friction coefficient. The numerical results have shown a strong temperature dependence of fluid flow velocity, shear viscosity, clay‐water slip length, and hydraulic conductivity at the nanoscale. We have validated the applicability of cubic law in determining hydraulic conductivity at the nanopore scale at elevated temperatures. It is found from our numerical results that slip clay‐water boundary condition is an essential factor in properly determining nanoscale fluid flow velocity. By numerical examples, we also study the impact of nanopore size and clay layer thickness on the hydrodynamics of the clay‐water system.

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Upscaling Strategies for Modeling Clay-Rock Properties

Cited by 8 publications

References 111 publications

Overview of the Adsorption and Transport Properties of Water, Ions, Carbon Dioxide, and Methane in Swelling Clays

Overview of the Adsorption and Transport Properties of Water, Ions, Carbon Dioxide, and Methane in Swelling Clays

Modelling of compacted bentonite swelling accounting for salinity effects

Nonequilibrium molecular dynamics (NEMD) modeling of nanoscale hydrodynamics of clay‐water system at elevated temperature

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