Activités scientifiques
– Structure et transport dans les milieux poreux – Simulations moléculaires classiques et diffusion de neutrons
Structure and transport properties in porous media – Classical molecular simulations and neutron scattering
Bibliographie
[40] Rotenberg,B., Marry,V., Salanne,M., Jardat,M., Turq,P., Multiscale modelling of transport in clays from the molecular to the sample scale, Comptes Rendus Geoscience, 2014, 346, 298-306
[39] Martins, M.L., Gates, W.P., Michot, L., Ferrage, E., Marry,V., Bordallo, H.N., Neutron scattering, a powerful tool to study clay minerals, Appl. Clay Sci., 2014, 96, 22-35
[38] Ancian, B. et al., Pierre Turq, an inspirational scientist in charge and at interfaces, Mol. Phys., 2014, 112, 1213-1221
[37] Jeanmairet, G., Marry,V., Levesque,M., Rotenberg,B., Borgis,D., Hydration of clays at the molecular scale : the promising perspective of classical density functional theory, Mol. Phys., 2014, 112, 1320-1329
[36] Carof,A., Marry,V., Salanne,M., Hansen,J.-P., Turq,P., Rotenberg,B., Coarse graining the dynamics of nano-confined solutes : the case of ions in clays, Mol. Sim., 2014, 40, 237-244
[35] Botan,A., Marry,V., Rotenberg,B., Turq,P., Noetinger,B., How Electrostatics Influences Hydrodynamic Boundary Conditions : Poiseuille and Electro-osmostic Flows in Clay Nanopores, J. Phys. Chem. C, 2013, 117, 978-985
[34] Levesque,M., Marry,V., Rotenberg,B., Jeanmairet,G., Vuilleumier,R., Borgis,D., Solvation of complex surfaces via molecular density functional theory, J. Chem. Phys., 2012, 137, 224107
[33] Simonin,J-.P. and Marry,V., Local Composition for a Binary Mixture of Particles on a Three-Dimensional Ising Lattice, Ind. Eng. Chem. Res., 2012, 51, 15497-15502
[32] Tazi,S., Botan,A., Salanne,M., Marry,V., Turq,P., Rotenberg,B., Diffusion coefficient and shear viscosity of rigid water models, J. Phys. : Condens. Matter, 2012, 24, 284117
[31] Gates,W.P., Bordallo,H.N., Aldridge,L.P., Seydel,T., Jacobsen,H., Marry,V., Churchman,G.J., Neutron time-of-flight quantification of water desorption isotherms of montmorillonite, J. Phys. Chem. C, 2012, 116, 5558-5570
[30] Botan,A., Rotenberg,B., Marry,V., Turq,P., Noetinger,B., Hydrodynamics in clay nanopores, J. Phys. Chem. C, 2011, 115, 16109-16115.
[29] Marry,V., Dubois,E., Malikova,N., Durand-Vidal,S., Longeville,S., Breu,J., Water dynamics in hectorite clays : influence of temperature studied by coupling Neutron Spin Echo and Molecular Dynamics, Environmental Science and Technology, 2011, 45, 2850-2855.
[28] Botan,A., Rotenberg,B., Marry,V., Turq,P., Noetinger,B., Carbon dioxide molecules in sodium montmorillonite clay hydrates : thermodynamics, structure and transport from molecular simulation, J. Phys. Chem. C, 2010, 114, 14962-14969.
[27] Rotenberg,B., Marry,V., Malikova,N., Turq,P., Molecular simulation of aqueous solutions at clay interfaces, J. Phys. : Condens. Matter, 2010, 22, 284114.
[26] Malikova,N., Dubois,E., Marry,V., Rotenberg,B., Turq,P., Dynamics in Clays – Combining Neutron Scattering and Microscopic Simulation, Z. Phys. Chem., 2010, 224, 153-181.
[25] Dufrêche,J-F, Rotenberg,B., Marry,V., Turq,P., Bridging molecular and continuous descriptions : the case of dynamics in clays, An. Acad. Bras. Ciênc., 2010, 82, 61-68.
[24] Rotenberg,B., Morel,J-P., Marry,V., Turq,P., Morel-Desrosiers,N.,
On the driving force of cation exchange in clays : Insights from combined microcalorimetry experiments and molecular simulation, Geochimica et Cosmochimica Acta, 2009, 73, 4034-4044.
[23] Jardat,M., Dufrêche,J-F., Marry,V., Rotenberg,B., Turq,P., Salt exclusion in charged porous media : a coarse-graining strategy in the case of montmorillonite clays, Phys. Chem. Chem. Phys, 2009, 11, 2023-2033.
[22] Malikova,N., Longeville,S., Zanotti,J-M., Dubois,E., Marry,V., Turq,P., Ollivier,J., Signature of low-dimensional diffusion in complex systems, Phys. Rev. Lett., 2008, 101, 265901.
[21] Marry,V., Rotenberg,B., Turq,P., Structure and dynamics of water at a clay surface from molecular dynamics simulations, Phys. Chem. Chem. Phys, 2008, 10, 4802-4813.
[20] Marry,V., Malikova,N., Cadène,A., Dubois,E., Durand-Vidal,S., Turq,P., Breu,J., Longeville,S., Zanotti,J-M., Water diffusion in a synthetic hectorite by neutron scattering : beyond the isotropic translational model, J. Phys. : Condens. Matter, 2008, 20, 104205.
[19] Malikova,N., Cadène,A., Dubois,E., Marry,V., Durand-Vidal,S., Turq,P., Breu,J., Longeville,S., Zanotti,J-M., Water diffusion by quasi-elastic neutron scattering in a synthetic hectorite – a model clay system, J. Phys. Chem. C, 2007, 111, 17603-17611.
[18] Rotenberg,B., Marry,V., Vuilleumier,R., Malikova,N., Simon,S., Turq, Water and ions in clays : Unraveling the interlayer/micropore exchange using molecular dynamics, Geochimica et Cosmochimica Acta, 2007, 71, 5089-5101.
[17] Rotenberg,B., Marry,V., Dufrêche,J-F., Malikova,N., Giffaut,E., Turq,P., Modeling water and ion diffusion in clays : A multiscale approach, Comptes Rendus Chimie, 2007, 10, 1108-1116.
[16] Morel,J-P., Marry,V., Turq,P., Morel-Desrosiers,N., Effect of temperature on the retention of Cs+ by Na-montmorillonite : microcalorimetric investigation, J. Mater. Chem, 2007, 17, 2812-2817.
[15] Rotenberg,B., Marry,V., Dufrêche,J-F., Giffaut,E., Turq,P., A multiscale approach to ion diffusion in clays : Building a two-state diffusion-reaction scheme from microscopic dynamics, J. Coll. and Interf. Sci., 2007, 309 (2), 289-295.
[14] Marry,V. et Ciccotti,G., Trotter derived algorithms for molecular dynamics with constraints : Velocity Verlet revisited, J. Comput. Phys., 2007, 222, 428-440.
[13] Malikova,N., Cadène,A., Marry,V., Dubois,E., Turq,P., Diffusion of water in clays on the microscopic scale : Modeling and experiment, J. Phys. Chem. B, 2006, 110, 3206-3214.
[12] Marry,V., Malikova,N., Turq,P., Giffaut,E., Transport dans les argiles : une étude microscopique, L’Actualité Chimique, 2005, 285, 82-87.
[11] Malikova,N., Cadène,A., Marry,V., Dubois,E., Turq,P., Zanotti,J-M., Longeville,S., Diffusion of water in clays : microscopic simulation and neutron scattering, Chem. Phys., 2005, 317, 226-235.
[10] Dufrêche,J-F.,Marry,V., Malikova,N., Turq,P., Molecular hydrodynamics for electro-osmosis in clays : From Kubo to Schmoluchowski, J. Mol. Liq., 2005, 118, 145-153.
[9] Malikova,N., Marry,V., Dufrêche,J-F., Simon,C., Turq,P., Giffaut,E., Temperature effect in a montmotillonite clay at low hydration : microscopic simulation, Mol. Phys., 2004, 102, 1965-1977.
[8] Malikova,N., Marry,V., Dufrêche,J-F., Turq,P., Na/Cs montmorillonite : temperature activation of diffusion by simulation, Curr. Opin. in Colloid Interface Sci., 2004, 9, 124-127.
[7] Marry,V., Dufrêche,J-F., Jardat,M., Turq,P., Equilibrium and electrokinetic phenomena in charged porous media from microscopic and mesoscopic models : electroosmosis in montmorillonite, Mol. Phys., 2003, 101, 3111-3119.
[6] Marry,V. et Turq,P., Microscopic simulations of interlayer structure and dynamics in bihydrated heteroionic montmorillonites, J. Phys. Chem. B, 2003, 107, 1832-1839.
[5] Marry,V., Dufrêche,J-F., Jardat,M., Mériguet.G, Turq,P., Grün,F., Dynamics and transport in charged porous media, Coll. and Surf. A, 2003, 222, 147-153.
[4] Marry,V., Turq,P., Cartailler,T., Levesque,D., Microscopic simulation for structure and dynamics of water and counterions in a monohydrated montmorillonite, J. Chem. Phys., 2002, 117, 3454-3463.
[3] Marry,V., Grün,F., Simon,C., Jardat,M., Turq,P., Amatore,C., Structure and dynamics in colloidal and porous charged media, J. Phys. : Condens. Matter, 2002, 14, 9207-9221.
[2] Dufrêche,J-F., Marry,V., Bernard,O., Turq,P., Models for electrokinetic phenomena in montmorillonite, Coll. and Surf. A, 2001, 195, 171-180.
[1] Fournier,D., Gleyzes,P., Lafosse,A., Marry,V., Plichon,V., Electrolytic flux imaging on band electrodes by interferometric microscopy, Electrochimica Acta, 1998, 44, 287-297.