Publications

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Journal Article
Coasne BA, Galarneau A, Gerardin C, Fajula F, Villemot F.  2013.  Molecular simulation of adsorption and transport in hierarchical porous materials. Langmuir. 29(25):7864–7875.
Long Y, Palmer JC, Coasne BA, Sliwinska-Bartkowiak M, Jackson G, Mueller EA, Gubbins KE.  2013.  On the molecular origin of high-pressure effects in nanoconfinement: The role of surface chemistry and roughness. Journal of Chemical Physics. 139
Levitz PE, Bonnaud PA, Cazade P-A, Pellenq RJean-Marc, Coasne BA.  2013.  Molecular intermittent dynamics of interfacial water: probing adsorption and bulk confinement. Soft Matter. 9(36):8654-8663.
Epicoco P., Coasne BA, Gioia A., Papet P., Cabodi I., Gaubil M..  2013.  Mesoscopic Monte Carlo simulations of microstructure and conductivity of zirconia-based ceramics. J. Eur. Ceram. Soc.. 61(13):5018-5025.
Alabarse FG, Rouquette J, Coasne BA, Haidoux A, Paulmann C, Cambon O, Haines J.  2015.  Mechanism of H2O Insertion and Chemical Bond Formation in AlPO 4-54·x H2O at High Pressure. Journal of the American Chemical Society. 137(2):584-587.
Ayral A, Calas-Etienne S, Coasne BA, Deratani A, Grande D, Quemener D, Rossignol S.  2015.  Les matériaux poreux : un domaine scientifique et technologique pluridisciplinaire au futur radieux. Matériaux & Techniques. 103(7):701.
Long Y, Palmer JC, Coasne BA, Sliwinska-Bartkowiak M, Jackson G, Mueller EA, Gubbins KE.  2013.  Large pressure enhancements in confined phases: effect of surface chemistry and roughness. J. Chem. Phys.. 139
Hartkamp R, Siboulet B, Dufreche J-F, Coasne BA.  2015.  Ion-specific adsorption and electroosmosis in charged amorphous porous silica. Phys. Chem. Chem. Phys.. 17(38):24683-24695.
Ori G, Villemot F, Viau L, Vioux A, Coasne BA.  2014.  Ionic liquid confined in silica nanopores: molecular dynamics in the isobaric-isothermal ensemble. Molecular Physics. 112:1350-1361.
Hocine S, Hartkamp R, Siboulet B, Duvail M, Coasne BA, Turq P., Dufreche J-F.  2016.  How Ion Condensation Occurs at a Charged Surface: A Molecular Dynamics Investigation of the Stern Layer for Water–Silica Interfaces. The Journal of Physical Chemistry C. 120(2):963-973.
Ho LNgoc, Clauzier S, Schuurman Y, Farrusseng D, Coasne BA.  2013.  Gas uptake in solvents confined in mesopores: adsorption versus enhanced solubility. The Journal of Physical Chemistry Letters. 4(14):2274–2278.
Obliger A, Pellenq RJean-Marc, Ulm F-J, Coasne BA.  2016.  Free Volume Theory of Hydrocarbon Mixture Transport in Nanoporous Materials. The Journal of Physical Chemistry Letters. 7(19):3712-3717.
Celino M., Le Roux S., Ori G, Coasne BA, Bouzid A., Boero M., Massobrio C.  2013.  First-principles molecular dynamics study of glassy GeS2: Atomic structure and bonding properties. Physical Review B. 88
Clauzier S, Ho LNgoc, Pera-Titus M., Farrusseng D, Coasne BA.  2014.  Enhanced H-2 Uptake of n-Alkanes Confined in Mesoporous Materials. Journal of Physical Chemistry C . 118(20):10720-10727.
Falk KI, Coasne BA, Pellenq RJean-Marc.  2014.  Effect of temperature on adsorption of mixtures in porous materials. Molecular Simulation. 40(1-3 Special Issue: SI):45-51.
Coasne BA.  2015.  Effect of Surface Texture on Freezing in Nanopores: Surface-Induced versus Homogeneous Crystallization. Langmuir. 31(9):2706-2713.
Manga ED, Blasco H, Da-Costa J. P, Drobek M, Ayral A, Le Clezio E, Despaux G, Coasne BA, Julbe A.  2014.  Effect of Gas Adsorption on Acoustic Wave Propagation in MFI Zeolite Membrane Materials: Experiment and Molecular Simulation. Langmuir. 30(34):10336-10343.
Falk KI, Pellenq RJean-Marc, Ulm F-J, Coasne BA.  2015.  Effect of Chain Length and Pore Accessibility on Alkane Adsorption in Kerogen. Energy & Fuels. 29(12):7889-7896.
Secret E, Wu C-C, Chaix A, Galarneau A, Gonzalez P, Cot D, Sailor MJ, Jestin J, Zanotti J-M, Cunin F et al..  2015.  Control of the Pore Texture in Nanoporous Silicon via Chemical Dissolution. Langmuir. 31(29):8121-8128.
Brochard L, Hantal G, Laubie H, Ulm F-J, Pellenq RJean-Marc, Coasne BA.  2015.  Capturing material toughness by molecular simulation: accounting for large yielding effects and limits. International Journal of Fracture. 194(2):149-167.
Deliere L, Coasne BA, Topin S, Gréau C, Moulin C, Farrusseng D.  2016.  Breakthrough in Xenon Capture and Purification Using Adsorbent-Supported Silver Nanoparticles. Chemistry - A European Journal. 22(28):9660-9666.
Botan A, Ulm F-J, Pellenq RJean-Marc, Coasne BA.  2015.  Bottom-up model of adsorption and transport in multiscale porous media.. Phys Rev E Stat Nonlin Soft Matter Phys. 91(3):ArticleNumber:032133.
Hantal G, Brochard L, Laubie H, Ebrahimi D, Pellenq RJean-Marc, Ulm F-J, Coasne BA.  2014.  Atomic-scale modelling of elastic and failure properties of clays. Molecular Physics. 112(9-10):1294-1305.
Bender JS, Coasne BA, Fourkas JT.  2015.  Assessing Polarizability Models for the Simulation of Low-Frequency Raman Spectra of Benzene. The Journal of Physical Chemistry B. 119(29):9345-9358.
Barboiu M, Le Duc Y, Gilles A, Cazade P-A, Michau M, Legrand Y-M, Van Der Lee A, Coasne BA, Parvizi P, Post J et al..  2014.  An artificial primitive mimic of the Gramicidin-A channel. Nature Communications. 5

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