L. Algive, S. Békri, and O. Vizika, Pore-network modeling dedicated to the determination of the petrophysical-property changes in the presence of reactive fluid, SPE Journal, vol.15, 2010.

G. Allaire, R. Brizzi, J. F. Dufrêche, A. Mikelic, and A. Piatnitski, Role of non-ideality for the ion transport in porous media: derivation of the macroscopic equations using upscaling, 2014.
URL : https://hal.archives-ouvertes.fr/hal-00863442

G. Allaire, A. Mikelic, and A. Piatnitski, Homogenization of the linearized ionic transport equations in rigid periodic porous media, Journal of Mathematical Physics, vol.51, p.123103, 2010.
URL : https://hal.archives-ouvertes.fr/hal-00937156

, ´ Evaluation de la faisabilité du stockage géologique en formation argileuse, Argile, 2005.

S. Békri, C. Laroche, and O. Vizika, Pore network models to calculate transport and electrical properties of single or dual-porosity rocks, p.2005, 2005.

B. R. Bickmore, K. M. Rosso, K. L. Nagy, R. T. Cygan, and C. J. Tadanier, Ab initio determination of edge surface structures for dioctahedral 2:1 phyllosilicates: Implications for acid-base reactivity, Clays and Clay Minerals, vol.51, pp.359-371, 2003.

B. R. Bickmore, K. M. Rosso, C. J. Tadanier, E. J. Bylaska, and D. Doud, Bond-valence methods for pK a prediction. II. Bond-valence, electrostatic, molecular geometry, and solvation effects, Geochimica et Cosmochimica Acta, vol.70, pp.4057-4071, 2006.

M. J. Blunt, Flow in porous media pore-network models and multiphase flow, Current Opinion in Colloid & Interface Science, vol.6, pp.197-207, 2001.

L. Bocquet and E. Charlaix, Nanofluidics, from bulk to interfaces, Chemical Society Reviews, vol.39, pp.1073-1095, 2010.

E. S. Boek, P. V. Coveney, and N. T. Skipper, Monte carlo molecular modeling studies of hydrated Li-, Na-, and K-smectites: Understanding the role of potassium as a clay swelling inhibitor, Journal of the American Chemical Society, vol.117, pp.12608-12617, 1995.

E. S. Boek and M. Sprik, Ab initio molecular dynamics study of the hydration of a sodium smectite clay, The Journal of Physical Chemistry B, vol.107, pp.3251-3256, 2003.

E. S. Boek and M. Venturoli, Lattice-Boltzmann studies of fluid flow in porous media with realistic rock geometries, Computers & Mathematics with Applications, vol.59, pp.2305-2314, 2010.

A. Botan, V. Marry, B. Rotenberg, P. Turq, and B. Noetinger, How electrostatics influences hydrodynamic boundary conditions: Poiseuille and electro-osmostic flows in clay nanopores, The Journal of Physical Chemistry C, vol.117, pp.978-985, 2013.
URL : https://hal.archives-ouvertes.fr/hal-01484359

A. Botan, B. Rotenberg, V. Marry, P. Turq, and B. Noetinger, Carbon dioxide in montmorillonite clay hydrates: Thermodynamics, structure, and transport from molecular simulation, The Journal of Physical Chemistry C, vol.114, pp.14962-14969, 2010.
URL : https://hal.archives-ouvertes.fr/hal-00531724

A. Botan, B. Rotenberg, V. Marry, P. Turq, and B. Noetinger, Hydrodynamics in clay nanopores, The Journal of Physical Chemistry C, vol.115, pp.16109-16115, 2011.
URL : https://hal.archives-ouvertes.fr/hal-01920439

I. C. Bourg, G. Sposito, and A. C. Bourg, Modeling the acid-base surface chemistry of montmorillonite, Journal of Colloid and Interface Science, vol.312, pp.297-310, 2007.

M. Bradbury and B. Baeyens, Near Field Sorption Data Bases for Compacted MX-80 Bentonite for Performance Assessment of a High-Level Radioactive Waste Repository in Opalinus Clay Host Rock, 2003.

S. Brisard, R. S. Chae, I. Bihannic, L. Michot, P. Guttmann et al., Morphological quantification of hierarchical geomaterials by X-ray nano-CT bridges the gap from nano to micro length scales, American Mineralogist, vol.97, pp.480-483, 2012.
URL : https://hal.archives-ouvertes.fr/hal-00722357

S. Brisard and L. Dormieux, FFT-based methods for the mechanics of composites: A general variational framework, Computational Materials Science, vol.49, pp.663-671, 2010.
URL : https://hal.archives-ouvertes.fr/hal-00722339

F. Capuani, I. Pagonabarraga, and D. Frenkel, Discrete solution of the electrokinetic equations, The Journal of Chemical Physics, vol.121, pp.973-986, 2004.

A. Carof, V. Marry, M. Salanne, J. P. Hansen, P. Turq et al., Coarse graining the dynamics of nano-confined solutes: the case of ions in clays, Molecular Simulation, vol.40, pp.237-244, 2014.
URL : https://hal.archives-ouvertes.fr/hal-01078955

B. Carrier, M. Vandamme, R. J. Pellenq, and H. Van-damme, Elastic properties of swelling clay particles at finite temperature upon hydration, The Journal of Physical Chemistry C, 2014.
URL : https://hal.archives-ouvertes.fr/hal-01118565

S. V. Churakov, Ab initio study of sorption on pyrophyllite: Structure and acidity of the edge sites, The Journal of Physical Chemistry B, vol.110, pp.4135-4146, 2006.

S. V. Churakov, Structure and dynamics of the water films confined between edges of pyrophyllite: A first principle study, Geochimica et Cosmochimica Acta, vol.71, pp.1130-1144, 2007.

D. Coelho, M. Shapiro, J. F. Thovert, and P. M. Adler, Electroosmotic phenomena in porous media, Journal of colloid and interface science, vol.181, pp.169-190, 1996.

R. T. Cygan, J. J. Liang, and A. G. Kalinichev, Molecular models of hydroxide, oxyhydroxide, and clay phases and the development of a general force field, The Journal of Physical Chemistry B, vol.108, pp.1255-1266, 2004.

R. T. Cygan, V. N. Romanov, and E. M. Myshakin, Molecular simulation of carbon dioxide capture by montmorillonite using an accurate and flexible force field, The Journal of Physical Chemistry C, vol.116, pp.13079-13091, 2012.

D. J. Depaolo and D. R. Cole, Geochemistry of geologic carbon sequestration: An overview, Reviews in Mineralogy and Geochemistry, vol.77, pp.1-14, 2013.

M. I. Dijke, K. S. Sorbie, J. F. Dufrêche, V. Marry, N. Malikova et al., Molecular hydrodynamics for electro-osmosis in clays: from Kubo to Smoluchowski, Journal of molecular liquids, vol.66, pp.145-153, 2002.

J. F. Dufrêche, B. Rotenberg, V. Marry, and P. Turq, Bridging molecular and continuous descriptions: the case of dynamics in clays, Anais da Academia Brasileira de Ciencias, vol.82, pp.61-68, 2010.

I. Fatt, The network model of porous media, part I: Capillary characteristics, Petrol Trans AIME, pp.144-159, 1956.

E. Ferrage, B. A. Sakharov, L. J. Michot, A. Delville, A. Bauer et al., Hydration properties and interlayer organization of water and ions in synthetic na-smectite with tetrahedral layer charge. Part 2. Toward a precise coupling between molecular simulations and diffraction data, The Journal of Physical Chemistry C, vol.115, pp.1867-1881, 2011.
URL : https://hal.archives-ouvertes.fr/insu-00545005

I. Gaus, Role and impact of CO 2-rock interactions during CO 2 storage in sedimentary rocks, International Journal of Greenhouse Gas Control, vol.4, pp.73-89, 2010.

P. Giesting, S. Guggenheim, A. F. Koster-van-groos, and A. Busch, Interaction of carbon dioxide with Na-exchanged montmorillonite at pressures to 640 bars: Implications for CO 2 sequestration, International Journal of Greenhouse Gas Control, vol.8, pp.73-81, 2012.

P. Giesting, S. Guggenheim, A. F. Koster-van-groos, and A. Busch, X-ray diffraction study of K-and Ca-exchanged montmorillonites in CO 2 atmospheres, Environmental Science & Technology, vol.46, pp.5623-5630, 2012.

J. A. Greathouse and R. T. Cygan, Water structure and aqueous uranyl(VI) adsorption equilibria onto external surfaces of beidellite, montmorillonite, and pyrophyllite: Results from molecular simulations, Environmental Science & Technology, vol.40, pp.3865-3871, 2006.

A. Gupta, D. Coelho, and P. Adler, Universal electro-osmosis formulae for porous media, Journal of colloid and interface science, vol.319, pp.549-554, 2008.

A. K. Gupta, D. Coelho, and P. M. Adler, Electroosmosis in porous solids for high zeta potentials, Journal of colloid and interface science, vol.303, pp.593-603, 2006.

L. M. Hamm, I. C. Bourg, A. F. Wallace, and B. Rotenberg, Molecular simulation of CO 2-and CO 3-Brine-Mineral systems, Reviews in Mineralogy and Geochemistry, vol.77, pp.189-228, 2013.
URL : https://hal.archives-ouvertes.fr/hal-01078953

E. J. Hensen and B. Smit, Why clays swell, The Journal of Physical Chemistry B, vol.106, pp.12664-12667, 2002.

T. Hiemstra, P. Venema, and W. H. Riemsdijk, Intrinsic proton affinity of reactive surface groups of metal (hydr)oxides: The bond valence principle, Journal of Colloid and Interface Science, vol.184, pp.680-692, 1996.

M. Jardat, J. F. Dufrêche, V. Marry, B. Rotenberg, and P. Turq, Salt exclusion in charged porous media: a coarse-graining strategy in the case of montmorillonite clays, Physical Chemistry Chemical Physics, vol.11, pp.2023-2033, 2009.
URL : https://hal.archives-ouvertes.fr/hal-00369647

P. Levitz, Toolbox for 3D imaging and modeling of porous media: Relationship with transport properties, Cement and Concrete Research, vol.37, pp.351-359, 2007.

X. Liu, X. Lu, M. Sprik, J. Cheng, E. J. Meijer et al., Acidity of edge surface sites of montmorillonite and kaolinite, Geochimica et Cosmochimica Acta, vol.117, pp.180-190, 2013.

M. L. Machesky, M. Predota, D. J. Wesolowski, L. Vlcek, P. T. Cummings et al., Surface protonation at the rutile (110) interface: Explicit incorporation of solvation structure within the refined MUSIC model framework, Langmuir, vol.24, pp.12331-12339, 2008.

S. Marino, M. Shapiro, and P. Adler, Coupled transports in heterogeneous media, Journal of Colloid and Interface Science, vol.243, pp.391-419, 2001.

V. Marry, B. Rotenberg, and P. Turq, Structure and dynamics of water at a clay surface from molecular dynamics simulation, Physical Chemistry Chemical Physics, vol.10, pp.4802-4813, 2008.
URL : https://hal.archives-ouvertes.fr/hal-01917615

V. Marry, P. Turq, T. Cartailler, and D. Levesque, Microscopic simulation of structure and dynamics of water and counterions in a monohydrated montmorillonite, The Journal of Chemical Physics, vol.117, p.3454, 2002.
URL : https://hal.archives-ouvertes.fr/hal-00160601

L. J. Michot, E. Ferrage, M. Jimnez-ruiz, M. Boehm, and A. Delville, Anisotropic features of water and ion dynamics in synthetic Na-and Ca-smectites with tetrahedral layer charge. A combined quasi-elastic neutron-scattering and molecular dynamics simulations study, The Journal of Physical Chemistry C, vol.116, pp.16619-16633, 2012.
URL : https://hal.archives-ouvertes.fr/hal-00819855

C. Moyne and M. A. Murad, A two-scale model for coupled electro-chemo-mechanical phenomena and Onsager's reciprocity relations in expansive clays: I homogenization analysis, Transport in Porous Media, vol.62, pp.333-380, 2006.
DOI : 10.1007/s11242-005-1290-8

C. Moyne and M. A. Murad, A two-scale model for coupled electro-chemo-mechanical phenomena and Onsager's reciprocity relations in expansive clays: II computational validation, Transport in Porous Media, vol.63, pp.13-56, 2006.
DOI : 10.1007/s11242-005-1291-7

E. M. Myshakin, W. A. Saidi, V. N. Romanov, R. T. Cygan, and K. D. Jordan, Molecular dynamics simulations of carbon dioxide intercalation in hydrated Na-montmorillonite, The Journal of Physical Chemistry C, vol.117, pp.11028-11039, 2013.

A. Obliger, M. Duvail, M. Jardat, D. Coelho, S. Békri et al., Numerical homogenization of electrokinetic equations in porous media using lattice-Boltzmann simulations, Physical Review E, vol.88, p.13019, 2013.
URL : https://hal.archives-ouvertes.fr/hal-01078978

A. Obliger, M. Jardat, D. Coelho, S. Békri, and B. Rotenberg, Pore network model of electrokinetic transport through charged porous media, 2014.
DOI : 10.1103/physreve.89.043013
URL : https://hal.archives-ouvertes.fr/hal-01025807

, Physical Review E, vol.89, p.43013

I. Pagonabarraga, F. Capuani, and D. Frenkel, Mesoscopic lattice modeling of electrokinetic phenomena, Computer physics communications, vol.169, pp.192-196, 2005.
DOI : 10.1016/j.cpc.2005.03.043
URL : https://dspace.library.uu.nl/bitstream/1874/12153/1/frenkel_05_mesoscopic_modeling_electrokinetic.pdf

I. Pagonabarraga, B. Rotenberg, and D. Frenkel, Recent advances in the modelling and simulation of electrokinetic effects: bridging the gap between atomistic and macroscopic descriptions, Physical Chemistry Chemical Physics, vol.12, pp.9566-9580, 2010.
URL : https://hal.archives-ouvertes.fr/hal-00531720

P. Porion, A. M. Faugère, and A. Delville, Multiscale water dynamics within dense clay sediments probed by 2 H multiquantum NMR relaxometry and two-time stimulated echo NMR spectroscopy, The Journal of Physical Chemistry C, vol.117, pp.26119-26134, 2013.
DOI : 10.1021/jp4093354

S. Pride, Governing equations for the coupled electromagnetics and acoustics of porous media, Physical Review B, vol.50, pp.15678-15696, 1994.

J. C. Robinet, P. Sardini, D. Coelho, J. C. Parneix, D. Prêt et al., Effects of mineral distribution at mesoscopic scale on solute diffusion in a clay-rich rock: Example of the Callovo-Oxfordian mudstone, Water Resources Research, vol.48, p.5554, 2012.
URL : https://hal.archives-ouvertes.fr/hal-00827642

B. Rotenberg, V. Marry, J. F. Dufrêche, E. Giffaut, and P. Turq, A multiscale approach to ion diffusion in clays: Building a two-state diffusion-reaction scheme from microscopic dynamics, Journal of Colloid and Interface Science, vol.309, pp.289-295, 2007.
URL : https://hal.archives-ouvertes.fr/hal-01917520

B. Rotenberg, V. Marry, J. F. Dufrêche, N. Malikova, E. Giffaut et al., Modelling water and ion diffusion in clays: a multiscale approach, Comptes Rendus Chimie, vol.10, pp.1108-1116, 2007.
DOI : 10.1016/j.crci.2007.02.009

B. Rotenberg, V. Marry, N. Malikova, and P. Turq, Molecular simulation of aqueous solutions at clay surfaces, Journal of Physics: Condensed Matter, vol.22, 2010.
DOI : 10.1088/0953-8984/22/28/284114
URL : https://hal.archives-ouvertes.fr/hal-00531718

B. Rotenberg, V. Marry, R. Vuilleumier, N. Malikova, C. Simon et al., Water and ions in clays: Unraveling the interlayer/micropore exchange using molecular dynamics, Geochimica et Cosmochimica Acta, vol.71, pp.5089-5101, 2007.
DOI : 10.1016/j.gca.2007.08.018
URL : https://hal.archives-ouvertes.fr/hal-00369627

B. Rotenberg, J. P. Morel, V. Marry, P. Turq, and N. Morel-desrosiers, On the driving force of cation exchange in clays: Insights from combined microcalorimetry experiments and molecular simulation, Geochimica et Cosmochimica Acta, vol.73, pp.4034-4044, 2009.
URL : https://hal.archives-ouvertes.fr/hal-00391354

B. Rotenberg and I. Pagonabarraga, Electrokinetics: insights from simulation on the microscopic scale, Molecular Physics, vol.111, pp.827-842, 2013.
DOI : 10.1080/00268976.2013.791731
URL : https://hal.archives-ouvertes.fr/hal-01916530

B. Rotenberg, I. Pagonabarraga, D. Frenkel, B. Rotenberg, I. Pagonabarraga et al., Coarse-grained simulations of charge, current and flow in heterogeneous media, Europhysics Letters), vol.83, pp.223-243, 2008.
URL : https://hal.archives-ouvertes.fr/hal-00531704

B. Rotenberg, A. J. Patel, and D. Chandler, Molecular explanation for why talc surfaces can be both hydrophilic and hydrophobic, Journal of the American Chemical Society, vol.133, pp.20521-20527, 2011.
URL : https://hal.archives-ouvertes.fr/hal-01897604

G. Sposito, N. T. Skipper, R. Sutton, S. H. Park, A. K. Soper et al., Surface geochemistry of the clay minerals, Proceedings of the National Academy of Sciences, vol.96, pp.3358-3364, 1999.

M. R. Stukan, P. Ligneul, J. P. Crawshaw, and E. S. Boek, Spontaneous imbibition in nanopores of different roughness and wettability, Langmuir, vol.26, pp.13342-13352, 2010.

M. Sulpizi and M. Sprik, Acidity constants from DFT-based molecular dynamics simulations, Journal of Physics: Condensed Matter, vol.22, p.284116, 2010.

J. L. Suter, E. S. Boek, and M. Sprik, Adsorption of a sodium ion on a smectite clay from constrained ab initio molecular dynamics simulations, The Journal of Physical Chemistry C, vol.112, pp.18832-18839, 2008.

S. Tazi, B. Rotenberg, M. Salanne, M. Sprik, and M. Sulpizi, Absolute acidity of clay edge sites from ab-initio simulations, Geochimica et Cosmochimica Acta, vol.94, pp.1-11, 2012.
URL : https://hal.archives-ouvertes.fr/hal-01917859

B. J. Teppen and D. M. Miller, Hydration energy determines isovalent cation exchange selectivity by clay minerals, Soil Science Society of America Journal, vol.70, p.31, 2006.

C. Tournassat, E. Ferrage, C. Poinsignon, and L. Charlet, The titration of clay minerals: II. Structure-based model and implications for clay reactivity, Journal of Colloid and Interface Science, vol.273, pp.234-246, 2004.
URL : https://hal.archives-ouvertes.fr/hal-00109235

C. Tournassat, S. Grangeon, P. Leroy, and E. Giffaut, Modeling specific pH dependent sorption of divalent metals on montmorillonite surfaces. A review of pitfalls, recent achievements and current challenges, American Journal of Science, vol.313, pp.395-451, 2013.
URL : https://hal.archives-ouvertes.fr/hal-01027680

M. Tyagi, T. Gimmi, and S. V. Churakov, Multi-scale micro-structure generation strategy for up-scaling transport in clays, Advances in Water Resources, vol.59, pp.181-195, 2013.

G. N. White and L. W. Zelazny, Analysis and implications of the edge structure of dioctahedral phyllosilicates, Clays and Clay Minerals, vol.36, pp.141-146, 1988.