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Publications

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K. SHIMIZU, A. S. PENSADO, P. MALFREYT, A. A. H. PÁDUA, J. N. CANONGIA LOPES 2D or not 2D : Structural and charge ordering at the solid-liquid interface of the 1-(2-hydroxyethyl)-3- methylimidazolium tetrafluoroborate ionic liquid. Faraday Discussions, 2012, 154, 155-169.

A. GHOUFI, P. MALFREYT Calculation of the surface tension and pressure components from a non-exponential perturbation method of the thermodynamic route. Journal of Chemical Physics, 2012, 136, 024104.

F. GOUJON, A. GHOUFI, P. MALFREYT, D. J. TILDESLEY Frictional forces in polyelectrolyte brushes : effects of sliding velocity, solvent quality and salt. Soft Matter, 2012, 8, 4635-4644.

J.-C. NEYT, A. WENDER, V. LACHET, P. MALFREYT* Modeling the Pressure Dependence of Acid Gas plus n-Alkane Interfacial Tensions Using Atomistic Monte Carlo Simulations. Journal of Physical Chemistry C, 2012, 116, 10563-10572.

G. FILIPPINI, C. BONAL, P. MALFREYT Why is the association of supramolecular assemblies different under homogeneous and heterogeneous conditions ? Physical Chemistry Chemical Physics, 2012, 14, 10122-10124.

G. FILIPPINI, C. BONAL, P. MALFREYT Methodological approaches for the free energy calculations in electroactive SAMs. Molecular Physics, 2012, 110, 1081-1095.

A. C. F. MENDONCA, A. A. H. PADUA, P. MALFREYT* Nonequilibrium Molecular Simulations of New Ionic Lubricants at Metallic Surfaces : Prediction of the Friction. Journal of Chemical Theory and Computation, 2013, 9, 1600-1610.

A. GHOUFI*, J. EMILE, P. MALFREYT* Recent advances in Many body Dissipative Particle Dynamics simulations of liquid-vapor interfaces. European Physical Journal E, 2013, 36 : 10.

F. GOUJON, A. GHOUFI, P. MALFREYT*, D. J. TILDESLEY The kinetic friction coefficient of neutral and charged polymer brushes. Soft Matter, 2013, 9, 2966-2972.

G. FILIPPINI, C. BONAL*, P. MALFREYT Atomistic and energetic descriptions of self-assembled monolayers of differently endgroup-functionalized alkanethiols adsorbed on the gold substrate by using molecular simulations. Soft Matter, 2013, 9, 5099-5109.

A. GHOUFI*, P. MALFREYT Local description of surface tension through thermodynamic and mechanical definitions. Molecular Simulation, 2013, 39, 603-611.

E. BOURASSEAU*, A.-A. HOMMAN, O. DURAND, A. GHOUFI, P. MALFREYT Calculation of the surface tension of liquid copper from atomistic Monte Carlo simulations. European Physical Journal B, 2013, 86, 251.

J.-C. NEYT, A. WENDER, V. LACHET, A. GHOUFI, P. MALFREYT* Prediction of the concentration dependence of the surface tension and density of salt solutions : atomistic simulations with polarizable and nonpolarizable models. Physical Chemistry Chemical Physics, 2013, 15, 11679-11690.

A. GHOUFI*, R. RENOU, A. SZYMCZIK*, H. ZHU, J.-C. NEYT, P. MALFREYT Nanoconfined Electrolyte Solutions in porous Hydrophilic Silica Membranes. Journal of Physical Chemistry C, 2013, 117, 11017-11027.

J.-C. NEYT, A. WENDER, V. LACHET, A. GHOUFI, P. MALFREYT Molecular modeling of the liquid-vapor interfaces of a multi-component mixture : Prediction of the coexisting densities and surface tensions at different pressures and gas compositions. Journal of Chemical Physics, 2013, 139, 024701.

P. OSWALD, A. DEQUIDT Yield torque sliding anchoring in nematic liquid crystals. Europhysics Letters, 2013, 103, 26002.

P. OSWALD, J. MILETTE, S. RELAIX, L. REVEN, A. DEQUIDT, L. LEJCEK Alloy hardening of a smectic A liquid crystal doped with gold nanoparticles. Europhysics Letters, 2013, 103, 46004.

A. GHOUFI, P. MALFREYT Microscopic insight into the nanocoalescence of a water droplet on a water bath. Europhysics Letters, 2013, 104, 46004.

S. VELIOGLU, X. YAO, J. DEVÉMY, M.G. AHUNBAY, S.B. TANTEKIN-ERSOLMAZ, A. DEQUIDT, M. F. COSTA GOMES, A. A. H. PÁDUA* Solvation of a cellulose microfibril in imidazolium acetate ionic liquids : Effect of a cosolvent. J. Phys. Chem. B, 2014, 118, 14860-14869.

R. RENOU, M. DING, H. ZHU, A. SZYMCZYK, P. MALFREYT, A. GHOUFI* Concentration Dependence of the Dielectric Permittivity, Structure, and Dynamics of Aqueous NaCl Solutions : Comparison between the Drude Oscillator and Electronic Continuum Models. Journal of Physical Chemistry B, 2014, 118, 3931–3940.

A.-A. HOMMAN, E. BOURASSEAU, G. STOLTZ, P. MALFREYT, L. STRAFELLA, A. GHOUFI* Surface tension of spherical drops from surface of tension. Journal of Chemical Physics, 2014, 140, 034110.

G. FILIPPINI, F. GOUJON, C. BONAL*, P. MALFREYT Host–Guest Complexation in the Ferrocenyl Alkanethiols–Thio β-Cyclodextrin Mixed Self-Assembled Monolayers. Journal of Physical Chemistry C, 2014, 118, 3102–3109.

P. MALFREYT Calculation of the surface tension of planar interfaces by molecular simulations : from Lennard-Jones fluids to binary mixtures. Molecular Simulation, 2014, 40, 106-114.

J.-C. NEYT, A. WENDER, V. LACHET, A. SZYMCZYK, A. GHOUFI, P. MALFREYT* How does the electronic continuum model perform in the prediction of the surface tension of salt solutions ? Chemical Physics Letters, 2014, 595–596, 209-213.

M. DING, A. SZYMCZYK, F. GOUJON, A. SOLDERA, A. GHOUFI* Structure and dynamics of water confined in a polyamide reverse-osmosis membrane : A molecular-simulation study. Journal of Membrane Science, 2014, 458, 236-244.

G. FILIPPINI, C. BONAL*, P. MALFREYT How does the dehydration change the host-guest association process in homogeneous and heterogeneous conditions ? Physical Chemistry, Chemical Physics, 2014, 16, 8667-8674.

J.-C. NEYT, A. WENDER, V. LACHET, A. GHOUFI, P. MALFREYT* Quantitative prediction of the interface tension of liquid-liquid interfaces through atomistic and coarse-grained models. Journal of Chemical Theory and Computation, 2014, 10, 1887-1899.

E. BOURASSEAU*, G. FILIPPINI, A. GHOUFI, P. MALFREYT Calculation of the surface tension of pure tin from atomistic simulations of liquid-vapour systems. Molecular Physics, 2014, 112, 2654-2657.

A.-A. HOMMAN, E. BOURASSEAU, G. STOLTZ, P. MALFREYT, L. STRAFELLA, A. GHOUFI* Surface tension of spherical drops from surface of tension. Journal of Chemical Physics, 2014, 140, 034110.

F. GOUJON*, P. MALFREYT, D. J. TILDESLEY The gas-liquid surface tension of argon : a reconciliation between experiment and simulation. Journal of Chemical Physics, 2014, 140, 244710.

G. FILIPPINI, E. BOURASSEAU*, A. GHOUFI, F. GOUJON, P. MALFREYT Slab thickness dependence of the surface tension : Toward a criterion of liquid sheets stability. Journal of Chemical Physics, 2014, 141, 081103.

L. HENNOUS, A. R. ABDEL HAMID, R. LEFORT, D. MORINEAU, P. MALFREYT, A. GHOUFI* Crossover in structure and dynamics of a primary alcohol induced by hydrogen-bonds dilution. Journal of Chemical Physics, 2014, 141, 204503.

M. A. CORTES, F. DORSON, M. PREVOT, A. GHOUFI*, B. FONTAINE, F. GOUJON, R. GAUTIER, V. CIRCU, C. MERIADEC, F. ARTZNER, H. FOLLIOT, S. CORDIER, Y. MOLARD* Thermotropic luminescent clustomesogen showing a nematic phase : a combination of experimental and molecular simulation studies. Chemistry a European Journal, 2014, 20, 8561-8565.

G. MAUREL, F. GOUJON, B. SCHNELL, P. MALFREYT* Calculation of structural and thermomechanical properties of polymers from multiscale simulations. RSC Advances, 2015, 5, 14065-14073.

F. GOUJON*, P. MALFREYT, D. J. TILDESLEY Response to “Comment on The gas-liquid surface tension of argon : a reconciliation between experiment and simulation” [J. Chem. Phys. 142, 107101 (2015)]. Journal of Chemical Physics, 2015, 142, 107102.

G. MAUREL, F. GOUJON, B. SCHNELL, P. MALFREYT* Multiscale modeling of the polymer-silica surface interaction : from atomistic to mesoscopic simulations. J. Phys. Chem. C, 2015, 119, 4817-4826.

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