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Accueil du site > Productions scientifiques > Publications > 2010 > Equipe Modélisation et Dynamique Multi-échelles

Equipe Modélisation et Dynamique Multi-échelles

par Benjamin Rotenberg - 21 janvier 2010

- Carbon Dioxide in Montmorillonite Clay Hydrates : Thermodynamics, Structure, and Transport from Molecular Simulation
A. Botan, B. Rotenberg, V. Marry, P. Turq and B. Noetinger, J. Phys. Chem. C, 114, 14962 (2010)

- Recent advances in the modelling and simulation of electrokinetic effects : bridging the gap between atomistic and macroscopic descriptions
I. Pagonabarraga, B. Rotenberg and D. Frenkel, Phys. Chem. Chem. Phys, 12, 9566, Perspective article (2010)

- Molecular simulation of aqueous solutions at clay surfaces
B. Rotenberg, V. Marry, N. Malikova and P. Turq, J. Phys. Cond. Matt., 22, 284114 (2010)

- From Localized Orbitals to Material Properties : Building Classical Force Fields for Nonmetallic Condensed Matter Systems
B. Rotenberg, M. Salanne, C. Simon and R. Vuilleumier, Phys. Rev. Lett. 104, 138301 (2010)

- Coarse-grained simulations of charge, current and flow in heterogeneous media
B. Rotenberg, I. Pagonabarraga and D. Frenkel, Faraday Discussions, 144, 223 (2010).

- Characterization of humic substances and polyacrylic acid : A high precision conductimetry study
G.M. Roger, S. Durand-Vidal, O. Bernard, G. Mériguet, S. Altmann, P. Turq Colloids Surf. A : Physicochem. Eng. Aspects 356(1-3) 51 (2010)

- What can be learnt from the comparison of multiscale brownian dynamics simulations, nuclear magnetic resonance and light scattering experiments on charged micelles ?
V. Dahirel, B. Ancian, M. Jardat, G. Mériguet, P. Turq and O. Lequin, Soft Matter 6, 517 (2010)

- Thermodynamics of binary and ternary solutions of multivalent electrolytes with formation of 1:1 and 1:2 complexes, within the mean spherical approximation.
J. Torres-Arenas, J.P. Simonin, O. Bernard, A. Ruas et P. Moisy, Ind. Eng. Chem. Res. 49, 1937-1946 (2010)

- Coarse-Grained Lanthanoid Chloride aqueous solutions
J. Molina, M. Duvail, P. Guilbaud, J.-F. Dufrêche, J. Mol. Liq., 153, 107-111 (2010)

- Dynamics in clays combining neutron scattering and microscopic simulation
N. Malikova, E. Dubois, V. Marry, B. Rotenberg, P. Turq, Zeit. Phys. Chem. 224, 153 (2010)

- Characterization of humic substances and polyacrylic acid : A high precision conductimetry study
G.M. Roger, S. Durand-Vidal, O. Bernard, G. Mériguet, S. Altmann and Pierre Turq, Colloid and Surfaces A 356,51-57 (2010)

- Thermodynamics of binary and ternary solutions of multivalent electrolytes with formation of 1:1 and 1:2 complexes, within the mean spherical approximation
J. Torres-Arenas, J.P. Simonin, O. Bernard, A. Ruas et P. Moisy, Ind. Eng. Chem. Res., 49, 1937-1946 (2010).

- Nitric acid : modeling osmotic coefficients and acid-base dissociation using the BIMSA theory
A. Ruas, P. Pochon, J.P. Simonin, Ph. Moisy, Dalton Transactions 39, 10148-10153 (2010).