Recherche - Archive ouverte HAL Accéder directement au contenu

Filtrer vos résultats

32 résultats

A theoretical study of uranyl solvation: explicit modelling of the second hydration sphere by quantum mechanical methods.

Bertrand Siboulet , C.J. Marsden , P. Vitorge
Chemical Physics, 2006, 326 (2-3), pp.289-296
Article dans une revue hal-00157592v1
Image document

Deformation of a liquid near an AFM tip: molecular dynamics approach

Lolita Hilaire , Bertrand Siboulet , Sophie Charton , René Ledesma-Alonso , Dominique Legendre , et al.
Langmuir, 2020, 36 (30), pp.8993-9004. ⟨10.1021/acs.langmuir.0c00023⟩
Article dans une revue hal-02924910v1

Water self-diffusion at the surface of silica glasses: effect of hydrophilic to hydrophobic transition

Bertrand Siboulet , J. Molina , Benoit Coasne , P. Turq , Jean-François Dufrêche
Molecular Physics, 2013, 111 (22-23), pp.3410-3417. ⟨10.1080/00268976.2013.861084⟩
Article dans une revue hal-02001440v1

Strontium selectivity in sodium nonatitanate Na4Ti9O20·xH2O

Arnaud Villard , Bertrand Siboulet , Guillaume Toquer , Aurélie Merceille , Agnès Grandjean , et al.
Journal of Hazardous Materials, 2015, 283, pp.432-438. ⟨10.1016/j.jhazmat.2014.09.039⟩
Article dans une revue hal-02000305v1
Image document

Specificity of ionic adsorption in silicas studied with molecular dynamics and potential of mean force

S. Hocine , Bertrand Siboulet , M. Duvail , Benoit Coasne , P. Turq , et al.
LowPerm 2015 - Low permeability media and nanoporous materials from characterisation to modelling, Jun 2015, Rueil Malmaison, France
Communication dans un congrès cea-02491621v1
Image document

Liquid-Liquid Flow at Nanoscale: Slip and Hydrodynamic Boundary Conditions

Lolita Hilaire , Bertrand Siboulet , Sophie Charton , Jean-François Dufrêche
Langmuir, 2023, 39 (6), pp.2260. ⟨10.1021/acs.langmuir.2c02856⟩
Article dans une revue hal-03984792v1

The Use of Models to Understand the Aqueous Chemistry of Uranium

Pierre Vitorge , Bertrand Siboulet , Colin J. Marsden , Thomas Vercoute
Gerhardt H. Wolfe. Uranium: Compounds, Isotopes and Applications, Nova publishers, pp.241-285, 2009, 978-1-60692-573-7
Chapitre d'ouvrage hal-00836863v1

A predictive model of reverse micelles solubilizing water for solvent extraction

Michael Bley , Bertrand Siboulet , Anwesa Karmakar , Thomas Zemb , Jean-François Dufrêche
Journal of Colloid and Interface Science, 2016, 479, pp.106-114. ⟨10.1016/j.jcis.2016.06.044⟩
Article dans une revue hal-02000058v1

Coalescence Initiation in Liquid–Liquid Systems: A Stochastic Model

Lolita Hilaire , Bertrand Siboulet , Sophie Charton , Jean-François Dufrêche
Langmuir, 2023, 39 (42), pp.14853-14858. ⟨10.1021/acs.langmuir.3c01403⟩
Article dans une revue hal-04483753v1
Image document

X-ray Standing Waves and Molecular Dynamics Studies of Ion Surface Interactions in Water at a Charged Silica Interface

Florent Malloggi , Soumaya Ben-Jabrallah , Luc Girard , Bertrand Siboulet , Kunyu Wang , et al.
Journal of Physical Chemistry C, 2019, 123, pp.30294-30304. ⟨10.1021/acs.jpcc.9b07676⟩
Article dans une revue cea-02381738v1
Image document

Infrared Spectroscopy of Discrete Uranyl Anion Complexes

Gary S Groenewold , Anita K Gianotto , Michael E Mcilwain , Michael J van Stipdonk , Michael Kullman , et al.
Journal of Physical Chemistry A, 2008, 112 (3), pp.508-521. ⟨10.1021/jp077309q⟩
Article dans une revue cea-02353204v1

The Origin of Isotope Effects in Sonoluminescence Spectra of Heavy and Light Water

Abdoul Aziz Ndiaye , Rachel Pflieger , Bertrand Siboulet , Sergey I. Nikitenko
Angewandte Chemie International Edition, 2013, 52 (9), pp.2478-2481. ⟨10.1002/anie.201208891⟩
Article dans une revue istex hal-02001976v1

Stability and Instability of the Isoelectronic UO22+ and PaO2+ Actinyl Oxo-Cations in Aqueous Solution from Density Functional Theory Based Molecular Dynamics

Riccardo Spezia , Bertrand Siboulet , Sacha Abadie , Rodolphe Vuilleumier , Pierre Vitorge
Journal of Physical Chemistry B, 2011, 115 (13), pp.3560-3570. ⟨10.1021/jp111726b⟩
Article dans une revue hal-00616985v1

Nonequilibrium Vibrational Excitation of OH Radicals Generated During Multibubble Cavitation in Water

Abdoul Aziz Ndiaye , Rachel Pflieger , Bertrand Siboulet , John Molina , Jean-François Dufrêche , et al.
Journal of Physical Chemistry A, 2012, 116 (20), pp.4860-4867. ⟨10.1021/jp301989b⟩
Article dans une revue hal-02002133v1

Experimentally probing ionic solutions in single-digit nanoconfinement

D. Rebiscoul , Markus Baum , Kunyu Wang , S. Tardif , Vincent Larrey , et al.
Journal of Colloid and Interface Science, 2022, 614, pp.396-404. ⟨10.1016/j.jcis.2022.01.128⟩
Article dans une revue hal-03542325v1
Image document

Molecular dynamics simulation of ballistic effects in mesoporous silica

Yu Lou , Bertrand Siboulet , Sandrine Dourdain , Mohamed Ruwaid Rafiuddin , Xavier Deschanels , et al.
Journal of Non-Crystalline Solids, 2020, 549, pp.120346. ⟨10.1016/j.jnoncrysol.2020.120346⟩
Article dans une revue hal-03492450v1

Cation Adsorption in TiO2 Nanotubes: Implication for Water Decontamination

Atiđa Selmani , Bertrand Siboulet , Mario Špadina , Yann Foucaud , Goran Dražić , et al.
ACS Applied Nano Materials, 2023, 6 (14), pp.12711-12725. ⟨10.1021/acsanm.3c00916⟩
Article dans une revue hal-04483775v1

Sorption pH dependance of strontium/calcium by sodium nonatitanate

Arnaud Villard , Guillaume Toquer , Bertrand Siboulet , Philippe Trens , Agnès Grandjean , et al.
Chemosphere, 2018, 202, pp.33 - 39. ⟨10.1016/j.chemosphere.2018.02.017⟩
Article dans une revue hal-01789826v1

Preferential Adsorption in Mixed Electrolytes Confined by Charged Amorphous Silica

Max Döpke , Johannes Lützenkirchen , Othonas Moultos , Bertrand Siboulet , Jean-François Dufrêche , et al.
Journal of Physical Chemistry C, 2019, 123 (27), pp.16711-16720. ⟨10.1021/acs.jpcc.9b02975⟩
Article dans une revue hal-02379210v1

Hydrophobic Transition in Porous Amorphous Silica

Bertrand Siboulet , Benoit Coasne , Jean-François Dufrêche , Pierre Turq
Journal of Physical Chemistry B, 2011, 115, pp.7881-7886. ⟨10.1021/jp203193k⟩
Article dans une revue hal-00644778v1

Scrutinizing Electro-Osmosis and Surface Conductivity with Molecular Dynamics

Bertrand Siboulet , Sarah Hocine , Remco Hartkamp , Jean-François Dufrêche
Journal of Physical Chemistry C, 2017, 121 (12), pp.6756-6769. ⟨10.1021/acs.jpcc.7b00309⟩
Article dans une revue hal-02000032v1
Image document

Deciphering Second Harmonic Generation Signals

Y. Foucaud , Bertrand Siboulet , Magali Duvail , Alban Jonchere , Olivier Diat , et al.
Chemical Science, 2021, 12 (45), pp.15134-15142. ⟨10.1039/D1SC03960A⟩
Article dans une revue hal-03411692v1

Collective Ion Adsorption on Silica Surfaces Driven by Ion Pairs

Kunyu Wang , Bertrand Siboulet , Jean-François Dufrêche
Journal of Physical Chemistry C, 2023, 127 (45), pp.22315-22335. ⟨10.1021/acs.jpcc.3c05113⟩
Article dans une revue hal-04483747v1

What can quantum chemistry tell us about Pa(V) hydration and hydrolysis?

Bertrand Siboulet , Colin J. Marsden , Pierre Vitorge
New Journal of Chemistry, 2008, 32, pp.2080-2094. ⟨10.1039/B806407E⟩
Article dans une revue istex hal-00950307v1

How ion pair formation drives adsorption in the electrical double layer: Molecular dynamics of charged silica-water interfaces in the presence of divalent alkaline earth ions

Kunyu Wang , Bertrand Siboulet , Diane Rebiscoul , Jean-François Dufreche
Journal of Physical Chemistry C, 2021, 125, pp.20551-20569. ⟨10.1021/acs.jpcc.1c05570⟩
Article dans une revue cea-03468071v1
Image document

Ion-specific adsorption and electroosmosis in charged amorphous porous silica

Remco Hartkamp , Bertrand Siboulet , Jean-François Dufrêche , Benoit Coasne
Physical Chemistry Chemical Physics, 2015, 17 (38), pp.24683-24695. ⟨10.1039/C5CP03818A⟩
Article dans une revue hal-02000123v1

Luminescence of Trivalent Lanthanide Ions Excited by Single-Bubble and Multibubble Cavitations

Rachel Pflieger , Julia Schneider , Bertrand Siboulet , Helmuth Möhwald , Sergey I. Nikitenko
Journal of Physical Chemistry B, 2013, 117 (10), pp.2979-2984. ⟨10.1021/jp312067y⟩
Article dans une revue hal-02001964v1

Estimating the stabilities of actinide aqueous species. Influence of sulfoxy-anions on uranium(IV) geochemistry and discussion of Pa(V) first hydrolysis

Pierre Vitorge , Vannapha Phrommavanh , Bertrand Siboulet , Dominique You , Thomas Vercouter , et al.
Comptes Rendus. Chimie, 2007, 10 (10-11), pp.978-993. ⟨10.1016/j.crci.2007.04.015⟩
Article dans une revue hal-00975786v1

Modelling of mutual diffusion for associated electrolytes solution: ZnSO4 and MgSO4 aqueous solutions

Jean-François Dufrêche , Magali Duvail , Bertrand Siboulet , Jardat M. , Bernard O.
Molecular Physics, 2014, 112 (9-10), pp.1405 - 1417. ⟨10.1080/00268976.2014.903306⟩
Article dans une revue hal-01472416v1

Selective layer-free blood serum ionogram based on ion-specific interactions with a nanotransistor

R. Sivakumarasamy , R. Hartkamp , Bertrand Siboulet , Jean-François Dufrêche , K. Nishiguchi , et al.
Nature Materials, 2018, 17 (5), pp.464 - 470. ⟨10.1038/s41563-017-0016-y⟩
Article dans une revue cea-01883606v1