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Accueil du site > Productions scientifiques > Publications > 2012 > Equipe Modélisation et Dynamique Multiéchelles

Equipe Modélisation et Dynamique Multiéchelles

par Benjamin Rotenberg - 16 mars 2012

- A transferable ab-initio based force field for aqueous ions
S. Tazi, J. Molina, B. Rotenberg, P. Turq, R. Vuilleumier et M. Salanne, J. Chem. Phys., 136, 114507 (2012)

- Including many-body effects in models for ionic liquids
M. Salanne, B. Rotenberg, S. Jahn, R. Vuilleumier, C. Simon and P. Madden, Theo. Chem. Acc., 131, 1143 (2012)

- On the molecular origin of supercapacitance in nanoporous carbon electrodes
C. Merlet, B. Rotenberg, P.A. Madden, P.-L. Taberna, P. Simon, Y. Gogotsi et M. Salanne, Nature Mater., 11, 306 (2012)

- Absolute acidity of clay edge sites from ab-initio simulations
S. Tazi, B. Rotenberg, M. Salanne, M. Sprik and M. Sulpizi, Geochimica et Cosmochimica Acta, 94, 1 (2012).

- Diffusion coefficient and shear viscosity of rigid water models
S. Tazi, A. Botan, M. Salanne, V. Marry, P. Turq et B. Rotenberg, J. Phys. Cond. Matter, 24, 284117 (2012)

- New Coarse-Grained Models of Imidazolium Ionic Liquids for Bulk and Interfacial Molecular Simulations
C. Merlet, M. Salanne et B. Rotenberg, J. Phys. Chem. C, 116, 7687 (2012)

- [Solutions of alkylammonium cations and bulky anions salts. Description of osmotic coefficients within the Binding Mean Spherical Approximation]
N. Papaiconomou, J.P. Simonin, O. Bernard, Ind. Eng. Chem. Res., acceptée.