PHENIX directory

PHENIX directory

Benjamin Rotenberg

DR, directeur de recherche

Phone: 33144272203

Email :

Office : Tour 42-43 2e étage, bureau 206

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CNRS Senior Research fellow
Section 13 – Physical, theoretical and analytical chemistry
Researcher ID : C-5490-2014

In short

PI of ERC consolidator SENSES (making Sense of Electrical Noise by Simulating Electrolyte Solutions).

If you are interested by a PhD or post-doc position, please contact me by email.

Research interests

The physical chemistry of electrolytes and charged interfaces is a field at the interface between scientific disciplines, between space and time scales, and between fundamental science and industrial applications. Examples include materials for energy production and storage, or the storage of toxic waste. The properties of interest depend on interactions at the molecular scale, but also result from collective effects between a large number of molecules (phase transitions, flows, etc.).

My research focuses on the multi-scale modeling of charged interfaces, at the interface between theoretical chemistry and classical statistical physics, at the molecular and mesoscopic scales (1-100 nm). I develop methodological tools for simulations at different scales and to upscale descriptions (coarse-graining), in order to tackle problems pertaining to the physical chemistry of interfaces, with a particular interest in transport phenomena. These analytical and numerical approaches enable me to study bulk ionic fluids (dilute to highly concentrated electrolytes, ionic liquids), at interfaces notably with electrodes, and confined in nanoporous materials.

Physical chemistry of nanoporous materials: molecular simulation

  • Clays
  • Electrode electrolyte-interfaces
  • Supercapacitors, blue energy and desalination

Multiscale modelling of electrokinetic phenomena

  • Mesoscopic lattice models

  • Multiscale approaches

Coarse-graining : from one scale to the next

  • Classical force fields from ab initio simulations

  • Coarse-grain force fields from all atoms models
  • Continuous solvent models from molecular simulations
  • From the pore scale to the macroscopic sample scale

Electrical fluctuations: a source of microscopic information

  • NMR relaxation time and electric field gradient fluctuations

  • Charge fluctuations in capacitors

Some past projects

PI of LENNS et “Blue energy” and desalination, PI FET NANOPHLOW, deputy coordinator of ETN NANOTRANS.


  1. Donnan equilibrium in charged slit-pores from a hybrid nonequilibrium Molecular Dynamics / Monte Carlo method with ions and solvent exchange
    J. Kim, B. Rotenberg (2024)
  2. Induced charges in a Thomas-Fermi metal: insights from molecular simulations
    S. Nair, G. Pireddu, B. Rotenberg (2024)
  3. RevelsMD: Reduced Variance Estimators of the Local Structure in Molecular Dynamics
    S.W. Coles, B.J. Morgan, B. Rotenberg (2023)
  4. Poisson-Nernst-Planck charging dynamics of an electric double layer capacitor: symmetric and asymmetric binary electrolytes
    I. Palaia, A.J. Asta, P.B. Warren, B. Rotenberg, E. Trizac (2023)
  5. Charging dynamics of electric double layer nanocapacitors in mean-field
    I. Palaia, A.J. Asta, P.B. Warren, B. Rotenberg, E. Trizac (2023)


  1. Impedance of nanocapacitors from molecular simulations to understand the dynamics of confined electrolytes
    G. Pireddu, C. Fairchild, S. Niblett, S.J. Cox, B. Rotenberg
    PNAS, 121(18), e2318157121 (2024)
  2. Data-driven path collective variables
    A. France-Lanord, H. Vroylandt, M. Salanne, B. Rotenberg, A.M. Saitta, F. Pietrucci,
    J. Chem. Theo. Comput.20, 3069  (2024)
  3. On analytical theories for conductivity and self-diffusion in concentrated electrolytes
    O. Bernard, M. Jardat, B. Rotenberg, P. Illien,
    J. Chem. Phys., 159, 164105 (2023)
  4. Grand-canonical molecular dynamics simulations powered by a hybrid 4D nonequilibrium MD/MC method: Implementation in LAMMPS and applications to electrolyte solutions
    J. Kim, L. Belloni, B. Rotenberg,
    J. Chem. Phys., 159, 144802 (2023)
  5. Electrical noise in electrolytes: a theoretical perspective
    T. Hoang Ngoc Minh, J. Kim, G. Pireddu, I. Chubak, S. Nair, B. Rotenberg,
    Faraday Discuss., 246, 198 (2023)
  6. Ionic fluctuations in finite volumes: fractional noise and hyperuniformity
    T. Hoang Ngoc Minh, B. Rotenberg, S. Marbach,
    Faraday Discuss., 246, 225 (2023)
  7. Frequency-dependent impedance of nanocapacitors from electrode charge fluctuations as a probe of electrolyte dynamics
    G. Pireddu, B. Rotenberg,
    Phys. Rev. Lett., 130, 098001 (2023)
  8. Frequency and field-dependent response of confined electrolytes from Brownian dynamics simulations
    T. Hoang Ngoc Minh, G. Stoltz, B. Rotenberg,
    J. Chem. Phys., 158, 104103 (2023)
  9. Quadrupolar 23Na+ NMR Relaxation as a Probe of Subpicosecond Collective Dynamics in Aqueous Electrolyte Solutions
    I. Chubak, L. Alon, E. Silletta, G. Madelin, A. Jerschow, and B. Rotenberg,
    Nature Commun., 14, 84 (2023). Voir aussi ici.
  10. MetalWalls: Simulating electrochemical interfaces between polarizable electrolytes and metallic electrodes
    A. Coretti, C. Bacon, R. Berthin, A. Serva, L. Scalfi, I. Chubak, K. Goloviznina, M. Haefele, A. Marin-Laflèche, B. Rotenberg, S. Bonella, and M. Salanne.
    J. Chem. Phys., 157, 184801 (2022)
  11. Effects of surface rigidity and metallicity on dielectric properties and ion interactions at aqueous hydrophobic interfaces
    P. Loche, L. Scalfi, M.A. Amu, O. Schullian, D.J. Bonthuis, B. Rotenberg and R.R Netz,
    J. Chem. Phys.157, 094707 (2022)
  12. Likelihood-based non-Markovian models from molecular dynamics
    H. Vroylandt, L. Goudenège, P. Monmarché, F. Pietrucci and B. Rotenberg,
    PNAS119, e2117586119 (2022). Voir aussi ici.
  13. Microscopic Simulations of Electrochemical Double-Layer Capacitors
    G. Jeanmairet, B. Rotenberg, M. Salanne,
    Chem. Rev.122, 10860 (2022)
  14. Chemi-sorbed versus physi-sorbed surface charge and its impact on electrokinetic transport : carbon versus boron-nitride surface
    E. Mangaud, M.-L. Bocquet, L. Bocquet, B. Rotenberg,
    J. Chem. Phys.156, 044703 (2022)
  15. Microscopic origin of the effect of substrate metallicity on interfacial free energies
    L. Scalfi, B. Rotenberg,
    PNAS118 e2108769118 (2021)
  16. A molecular perspective on induced charges on a metallic surface
    G. Pireddu, L. Scalfi, B. Rotenberg,
    J. Chem. Phys.155, 204705 (2021)
  17. NMR Relaxation Rates of Quadrupolar Aqueous Ions from Classical Molecular Dynamics Using Force-Field Specific Sternheimer Factors
    I. Chubak, L. Scalfi, A. Carof, B. Rotenberg,
    J. Chem. Theory Comput.17, 6006 (2021)
  18. Lattice Boltzmann method for adsorption under stationary and transient conditions : Interplay between transport and adsorption kinetics in porous media
    Z. Zaafouri, G. Batôt, C. Nieto-Draghi, B. Rotenberg, D. Bauer, B. Coasne,
    Phys. Rev. E104, 015314 (2021)
  19. Effect of the metallicity on the capacitance of gold — aqueous sodium chloride interfaces
    A. Serva, L. Scalfi, B. Rotenberg, M. Salanne,
    J. Chem. Phys.155, 044703 (2021)
  20. On the molecular correlations that result in field-dependent conductivities in electrolyte solutions
    D. Lesnikci, C.Y. Gao, D.T. Limmer, B. Rotenberg,
    J. Chem. Phys.155, 014507 (2021)
  21. Reduced variance analysis of molecular dynamics simulations by linear combination of estimators
    S.W. Coles, E. Mangaud, D. Frenkel, B. Rotenberg,
    J. Chem. Phys.154, 191101 (2021)
  22. Molecular Simulation of Electrode-Solution Interfaces
    L. Scalfi, M. Salanne, B. Rotenberg,
    Ann. Rev. Phys. Chem.72, 189 (2021)
  23. On the Gibbs-Thomson equation for the crystallization of confined fluids
    L. Scalfi, B. Coasne, B. Rotenberg,
    J. Chem. Phys.154, 114711 (2021)
  24. Printed Dielectrophoretic Electrode‐Based Continuous Flow Microfluidic Systems for Particles 3D‐Trapping
    L. Challier, J. Lemarchand, C. Deanno, C. Jauzein, G. Mattana, G. Mériguet, B. Rotenberg, V. Noël,
    Part. Part. Syst. Charact.38, 2000235 (2021)
  25. A semiclassical Thomas–Fermi model to tune the metallicity of electrodes in molecular simulations
    L. Scalfi, T. Dufils, K.G. Reeves, B. Rotenberg, M. Salanne,
    J. Chem. Phys.153, 174704 (2020)
  26. Use the force ! Reduced variance estimators for densities, radial distribution functions and local mobilities in molecular simulations
    B. Rotenberg,
    J. Chem. Phys.153, 150902 (2020)
  27. Structure and position-dependent properties of inhomogeneous suspensions of responsive colloids
    Y.-C. Lin, B. Rotenberg, J. Dzubiella,
    Phys. Rev. E102, 042602 (2020).
  28. MetalWalls : A classical molecular dynamics software dedicated to the simulation of electrochemical systems
    A. Marin-Laflèche, M. Haefele, L. Scalfi, A. Coretti, T. Dufils, G. Jeanmairet, S. Reed, A. Serva, R. Berthin, C. Bacon, S. Bonella, B. Rotenberg, P. Madden, M. Salanne,
    J. Open Source Software5, 2373 (2020)
  29. Sampling mobility profiles of confined fluids with equilibrium molecular dynamics simulations
    E. Mangaud, B. Rotenberg,
    J. Chem. Phys.153, 044125 (2020)
  30. Competitive salt precipitation/dissolution during free-water reduction in water-in-salt electrolyte
    R. Bouchal, Z. Li, S.A. Freunberger, S. Le Vot, R. Berthelot, B. Rotenberg, F. Favier, M. Salanne, O. Fontaine,
    Angew. Chem. Int. Ed.59, 15913 (2020)
  31. Field-dependent ionic conductivities from generalized fluctuation-dissipation relations
    D. Lesnicki, C.Y. Gao, B. Rotenberg, D.T. Limmer,
    Phys. Rev. Lett.124, 206001 (2020)
  32. Charge fluctuations from molecular simulations in the constant-potential ensemble
    L. Scalfi, D.T. Limmer, A. Coretti, S. Bonella, P.A. Madden, M. Salanne, B. Rotenberg,
    Phys. Chem. Chem. Phys.22, 10480 (2020)
  33. Mass-zero constrained molecular dynamics for electrode charges in simulations of electrochemical systems
    A. Coretti, L. Scalfi, C. Bacon, B. Rotenberg, R. Vuilleumier, G. Ciccotti, M. Salanne, S. Bonella,
    J. Chem. Phys.152, 194701 (2020)
  34. Correlation Length in Concentrated Electrolytes : Insights from All-Atom Molecular Dynamics Simulations
    S.W. Coles, C. Park, R. Nikam, M. Kanduc, J. Dzubiella, B. Rotenberg,
    J. Phys. Chem. B124, 1778 (2020)
  35. Transport Properties of Li-TFSI Water-in-Salt Electrolytes
    Z. Li, R. Bouchal, T. Mendez-Morales, A.-L. Rollet, C. Rizzi, S. Le Vot, F. Favier, B. Rotenberg, O. Borodin, O. Fontaine, M. Salanne,
    J. Phys. Chem. B123, 10514 (2019)
  36. Simulating Electrochemical Systems by Combining the Finite Field Method with a Constant Potential Electrode
    T. Dufils, G. Jeanmairet, B. Rotenberg, M. Sprik, M. Salanne,
    Phys. Rev. Lett.123, 195501 (2019)
  37. Study of a water-graphene capacitor with molecular density functional theory
    G. Jeanmairet, B. Rotenberg, D. Borgis, M. Salanne,
    J. Chem. Phys.151, 124111 (2019)
  38. Lattice Boltzmann electrokinetics simulation of nanocapacitors
    A. Asta, I. Palaia, E. Trizac, M. Levesque, B. Rotenberg,
    J. Chem. Phys.151, 114104 (2019)
  39. Effect of the carbon microporous structure on the capacitance of aqueous supercapacitors
    N. Ganfoud, A. Sene, M. Haefele, A. Marin-Laflèche, B. Daffos, P.-L. Taberna, M. Salanne, P. Simon, B. Rotenberg,
    Energy Storage Materials 21, 190 (2019)
  40. Computing three-dimensional densities from force densities improves statistical efficiency
    S.W. Coles, D. Borigs, R. Vuilleumier, B. Rotenberg,
    J. Chem. Phys.151, 064124 (2019)
  41. Chasing Aqueous Biphasic Systems from Simple Salts by Exploring the LiTFSI/LiCl/H2O Phase Diagram
    N. Dubouis, C. Park, M. Deschamps, S. Abdelghani-Idrissi, M. Kanduc, A. Colin, M. Salanne, J. Dzubiella, A. Grimaud, B. Rotenberg,
    ACS Cent. Sci.5, 640 (2019)
  42. A molecular density functional theory approach to electron transfer reactions
    G. Jeanmairet, B. Rotenberg, M. Levesque, D. Borgis, M. Salanne,
    Chemical Science10, 2130 (2019)
  43. Performance of microporous carbon electrodes for supercapacitors : Comparing graphene with disordered materials
    T. Mendez-Morales, N. Ganfoud, Z. Li, M. Haefele, B.Rotenberg, M. Salanne,
    Energy Storage Material17, 88 (2019)
  44. Classical Polarizable Force Field To Study Hydrated Charged Clays and Zeolites
    S. Tesson, W. Louisfrema, M. Salanne, A. Boutin, E. Ferrage, B. Rotenberg, V. Marry,
    J. Phys. Chem. C122, 24690 (2018)
  45. Capacitive Performance of Water-in-Salt Electrolytes in Supercapacitors : A Simulation Study
    Z. Li, G. Jeanmairet, T. Mendez-Morales, B. Rotenberg, M. Salanne,
    J. Phys. Chem. C112, 23917 (2018)
  46. Mineral- and Ion-Specific Effects at Clay–Water Interfaces : Structure, Diffusion, and Hydrodynamics
    P. Simonnin, V. Marry, B. Noetinger, C. Nieto-Draghi, B. Rotenberg,
    J. Phys. Chem. C112, 18484 (2018)
  47. Blue Energy and Desalination with Nanoporous Carbon Electrodes : Capacitance from Molecular Simulations to Continuous Models
    M. Simoncelli, N. Ganfoud, A. Sene, M. Haefele, B. Daffos, P.-L. Taberna, M. Salanne, P. Simon, B. Rotenberg,
    Phys. Rev. X 8, 021024 (2018). Voir aussi ici et .
  48. Dripplons as localized and superfast ripples of water confined between graphene sheets
    H. Yoshida, K. Vojtech, B. Rotenberg, L. Bocquet,
    Nature Commun.9, 1496 (2018)
  49. Classical Polarizable Force Field to Study Hydrated Hectorite : Optimization on DFT Calculations and Validation against XRD Data
    R. Hande, V. Ramothe, S. Tesson, B. Dazas, E. Ferrage, B. Lanson, M. Salanne, B. Rotenberg, V. Marry,
    Mineral8, 205 (2018)
  50. Casimir force in dense confined electrolytes
    A.A. Lee, J.-P. Hansen, O. Bernard, B. Rotenberg,
    Mol. Phys.116(21-22), 3147 (2018)
  51. Moment propagation method for the dynamics of charged adsorbing/desorbing species at solid-liquid interfaces
    A. Asta, M. Levesque, B. Rotenberg,
    Mol. Phys.116(21-22), 2965 (2018)
  52. Daan Frenkel – An entropic career
    B. Evans, A. Galindo, G. Jackson, R. Lynden-Bell, B. Rotenberg,
    Mol. Phys.116(21-22), 2737 (2018)
  53. Ion-ion correlations across and between electrified graphene layers
    T. Mendez-Morales, M. Burbano, M. Haeffele, B. Rotenberg, M. Salanne,
    J. Chem. Phys.148, 193812 (2018)
  54. Underscreening in ionic liquids : a first principles analysis
    B. Rotenberg, O. Bernard, J.-P. Hansen,
    J. Phys. Condens. Matter30, 054005 (2018)
  55. Ca2+ – Cl association in water revisited : the role of cation hydration
    M. Salanne, S. Tazi, R. Vuilleumier, B. Rotenberg,
    Chem. Phys. Chem.18, 2807 (2017)
  56. Solvation in atomic liquids : Connection between Gaussian field theory and Density Functional Theory
    V. Sergiievskyi, M. Levesque, B. Rotenberg, D. Borgis,
    Condens. Matter Phys.20, 33005 (2017)
  57. Transient hydrodynamic finite-size effects in simulations under periodic boundary conditions
    A.J. Asta, M. Levesque, R. Vuilleumier, B. Rotenberg,
    Phys. Rev. E95, 061301 (2017)
  58. Diffusion under confinement : hydrodynamic finite-size effects in simulation,
    P. Simonnin, B. Noetinger, C. Nieto-Draghi, V. Marry, B. Rotenberg,
    J. Chem. Theory Comput.13, 2881 (2017)
  59. Classical Polarizable Force Field To Study Dry Charged Clays and Zeolites
    S. Tesson, W. Louisfrema, M. Salanne, A. Boutin, B. Rotenberg, V. Marry,
    J. Phys. Chem. C121, 9833 (2017)
  60. Collective water dynamics in the first solvation shell drive the NMR relaxation of aqueous quadrupolar cations
    A. Carof, M. Salanne, T. Charpentier, B. Rotenberg,
    J. Chem. Phys.145, 124508 (2016).
  61. Cation Migration and Structural Deformations upon Dehydration of Nickel-Exchanged NaY Zeolite : A Combined Neutron Diffraction and Monte Carlo Study
    W. Louisfrema, J.-L. Paillaud, F. Porcher, E. Perrin, T. Onfroy, P. Massiani, A. Boutin, B. Rotenberg,
    J. Phys. Chem. C120, 18115 (2016).
  62. Vers des supercondensateurs plus performants : Quand expériences et simulations permettent d’élucider les mécanismes à l’échelle nanométrique
    B. Rotenberg, M. Salanne, P. Simon,
    Actual. Chim.413, 48 (2016).
  63. Multi-scale modelling of supercapacitors : From molecular simulations to a transmission line model
    C. Péan, B. Rotenberg, P. Simon, M. Salanne,
    J. Power Sources326, 680 (2016).
  64. Stockage de charge dans les carbones nanoporeux : L’origine moléculaire de la supercapacité
    C. Merlet, C. Péan, M. Salanne, B. Rotenberg,
    Actual. Chim.408-409, 43 (2016).
  65. Upscaling Electrokinetic transport in clays with Lattice Boltzmann and Pore Network Models
    A. Obliger, M. Jardat, D. Coelho, S. Békri, B. Rotenberg,
    The Clay Minerals Society Workshop Lectures Series21, Chap. 10, 129–135 (2016).
  66. Efficient storage mechanisms for building better supercapacitors
    M. Salanne, B. Rotenberg, K. Naoi, K. Kaneko, P.-L. Taberna, C.P. Grey, B. Dunn, P. Simon,
    Nature Energy1, 16070 (2016).
  67. Understanding the different (dis)charging steps of supercapacitors : influence of potential and solvation
    C. Péan, B. Rotenberg, P. Simon, M. Salanne,
    Electrochim. Acta206, 504 (2016).
  68. Molecular Hydrodynamics from Memory Kernels
    D. Lesnicki, R. Vuilleumier, A. Carof, B. Rotenberg,
    Phys. Rev. Lett.116, 147804 (2016).
  69. A Classical Polarizable Force Field for Clays : Pyrophyllite and Talc
    S. Tesson, M. Salanne, B. Rotenberg, S. Tazi, V. Marry,
    J. Phys. Chem. C120, 3749 (2016).
  70. Modeling the transport of water and ionic tracers in a micrometric clay sample
    P. Bacle, J.-F. Dufrêche, B. Rotenberg, I.C. Bourg, V. Marry,
    App. Clay. Sci.123, 18 (2016).
  71. Structural Transitions at Ionic Liquid Interfaces
    B. Rotenberg, M. Salanne,
    J. Phys. Chem. Lett.6, 4978 (2015).
  72. On the microscopic fluctuations driving the NMR relaxation of quadrupolar ions in water
    A. Carof, M. Salanne, T. Charpentier, B. Rotenberg,
    J. Chem. Phys.143, 194504 (2015).
  73. Confinement, desolvation and electrosorption effects on the diffusion of ions in nanoporous carbon electrodes
    C. Péan, B. Daffos, B. Rotenberg, P. Levitz, M. Haefele, P.-L. Taberna,
    P. Simon, M. Salanne, J. Am. Chem. Soc.137, 12627 (2015).
  74. Diffusion in bulk liquids : finite-size effects in anisotropic systems
    A. Botan, V. Marry and B. Rotenberg,
    Mol. Phys.113, 2363 (2015).
  75. Stochastic Rotation Dynamics simulation of electro-osmosis
    D.R. Ceratti, A. Obliger, M. Jardat, B. Rotenberg and V. Dahirel,
    Mol. Phys.113, 2476 (2015).
  76. Jean-Pierre Hansen – a stimulating history of simulating fluids
    B. Rotenberg, G. Jackson and D. Frenkel, Mol. Phys.113, 2363 (2015).
  77. Cation redistribution upon dehydration of Na58Y faujasite zeolite : a joint neutron diffraction and molecular simulation study
    W. Louisfrema, B. Rotenberg, F. Porcher, J.-L. Paillaud, P. Massiani and A. Boutin,
    Mol. Simul.41(16-17), 1371 (2015).
  78. Unexpected coupling between flow and adsorption in porous media
    J.-M. Vanson, F.-X. Coudert, B. Rotenberg, M. Levesque, C. Tardivat, M. Klotz and A. Boutin,
    Soft Matter11, 6125 (2015).
  79. Single electrode capacitances of porous carbons in neat ionic liquid electrolyte at 100°C : a combined experimental and modeling approach
    C. Péan, B. Daffos, C. Merlet, B. Rotenberg, P.-L. Taberna, P. Simon and M. Salanne,
    J. Electrochem. Soc.162, A5091 (2015).
  80. Accurate Quadrupolar NMR Relaxation Rates of Aqueous Cations from Classical Molecular Dynamics
    A. Carof, M. Salanne, T. Charpentier et B. Rotenberg,
    J. Phys. Chem. B118, 13252 (2014).
  81. Water in clay nanopores
    B. Rotenberg,
    MRS Bulletin39, 1074 (2014).
  82. Multiscale modelling of transport in clays, from the molecular to the sample scale
    B. Rotenberg, V. Marry, M. Salanne, M. Jardat et P. Turq,
    C.R. Geoscience346, 298 (2014).
  83. Plus d’électricité dans les carbones
    M. Salanne, B. Rotenberg et P. Simon,
    La Recherche491, 52 (2014).
  84. The Electric Double Layer Has a Life of Its Own
    C. Merlet, D.T. Limmer, M. Salanne, R. van Roij, P.A. Madden, D. Chandler et B. Rotenberg,
    J. Phys. Chem. C118, 12891 (2014). Cet article fait la couverture du volume et l’objet d’un Editorial par A. Kornyshev et R. Qiao.
  85. Structure of tetraalkylammonium ionic liquids in the interlayer of modified Montmorillonite
    D. Duarte, M. Salanne, B. Rotenberg, M.A. Bizeto et L.J.A. Siqueira,
    J. Phys. : Condens. Matter26, 284107 (2014).
  86. Numerical study of density functional theory with mean spherical approximation for ionic condensation in highly charged confined electrolytes
    R. Joubaud, O. Bernard, P. Turq, A. Delville et A. Ern,
    Phys. Rev. E89, 062302 (2014).
  87. Hydration of Clays at the Molecular Scale : The Promising Perspective of Classical Density Functional Theory
    G. Jeanmairet, V. Marry, M. Levesque, B. Rotenberg et D. Borgis,
    Mol. Phys.112, 1320 (2014).
  88. Salt-induced effective interactions and phase separation of an ultrasoft model of polyelectrolytes
    B. Rotenberg, O. Bernard et J.-P. Hansen
    Mol. Phys.112, 1313 (2014).
  89. Pierre Turq, a scientist in charge and at interfaces
    B. Ancian et al.
    Mol. Phys.112, 1213 (2014).
  90. Pore network model of electrokinetic transport through charged porous media
    A. Obliger, M. Jardat, D. Coelho, S. Bekri et B. Rotenberg,
    Phys. Rev. E89, 043013 (2014).
  91. Physico-chimie des interfaces chargées : modélisation multi-échelle et applications pour l’énergie,
    B. Rotenberg,
    Actual. Chim.384, 21 (2014).
  92. Two algorithms to compute projected correlation functions in molecular dynamics simulations
    A. Carof, R. Vuilleumier et B. Rotenberg,
    J. Chem. Phys.140, 124103 (2014).
  93. On the dynamics of charging in nanoporous carbon-based supercapacitors
    C. Péan, C. Merlet, B. Rotenberg, P.A. Madden, P.L. Taberna, B. Daffos, M. Salanne et P. Simon,
    ACS Nano8 1576 (2014).
  94. Computation of pair distribution functions and three-dimensional densities with a reduced variance principle
    D. Borgis, R. Assaraf, B. Rotenberg et R. Vuilleumier,
    Mol. Phys.111, 3486 (2013).
  95. Coarse graining the dynamics of nano-confined solutes : the case of ions in clays
    A. Carof, V. Marry, M. Salanne, J.P. Hansen, P. Turq et B. Rotenberg,
    Mol. Simul.40, 237 (2013).
  96. Molecular Simulation of CO2– and CO3-Brine-Mineral Systems
    L.H. Hamm, I.C. Bourg, A.F. Wallace et B. Rotenberg,
    Rev. Mineral. Geochem.77, 189 (2013).
  97. Highly confined ions store charge more efficiently in supercapacitors
    C. Merlet, C. Péan, B. Rotenberg, P.A. Madden, B. Daffos, P.-L. Taberna, P. Simon et M. Salanne,
    Nature Comm.4, 2701 (2013).
  98. Computer simulations of ionic liquids at electrochemical interfaces
    C. Merlet, B. Rotenberg, P.A. Madden et M. Salanne,
    Phys. Chem. Chem. Phys.15, 15781 (2013).
  99. Charge Fluctuations in Nanoscale Capacitors
    D.T. Limmer, C. Merlet, M. Salanne, D. Chandler, P.A. Madden, R. van Roij et B. Rotenberg,
    Phys. Rev. Lett.111, 106102 (2013).
  100. Numerical homogenization of electrokinetic equations in porous media using lattice-Boltzmann simulations
    A. Obliger, M. Duvail, M. Jardat, D. Coelho, S. Békri et B. Rotenberg,
    Phys. Rev. E88, 013019 (2013).
  101. Accounting for adsorption and desorption in lattice Boltzmann simulations
    M. Levesque, M. Duvail, I. Pagonabarraga, D. Frenkel et B. Rotenberg,
    Phys. Rev. E88, 013308 (2013). Article choisi pour le PRE Kaleidoscope.
  102. Electrokinetics : insights from simulation on the microscopic scale (Topical Review),
    B. Rotenberg et I. Pagonabarraga,
    Mol. Phys.111, 827 (2013). Voir aussi l’éditorial.
  103. Influence of solvation on the structural and capacitive properties of electrical double layer capacitors
    C. Merlet, M. Salanne, B. Rotenberg et P. Madden,
    Electrochimica Acta101, 262 (2013)
  104. Molecular diffusion between walls with adsorption and desorption
    M. Levesque, O. Benichou et B. Rotenberg,
    J. Chem. Phys.138, 034107 (2013)
  105. Simulating Supercapacitors : Can We Model Electrodes As Constant Charge Surfaces ?
    C. Merlet, C. Péan, B. Rotenberg, P.A. Madden, P. Simon and M. Salanne,
    J. Phys. Chem. Lett.4, 264 (2013)
  106. How Electrostatics Influences Hydrodynamic Boundary Conditions : Poiseuille and Electro-osmostic Flows in Clay Nanopores.
    A. Botan, V. Marry, B. Rotenberg, P. Turq, and B. Noetinger,
    J. Phys. Chem. C117, 978 (2013)
  107. Solvation of complex surfaces via molecular density functional theory
    M. Levesque, V. Marry, B. Rotenberg, G. Jeanmairet, R. Vuilleumier and D. Borgis,
    J. Chem. Phys.137, 224107 (2012)
  108. Taylor dispersion with adsorption and desorption
    M. Levesque, O. Benichou, R. Voituriez and B. Rotenberg,
    Phys. Rev. E86, 036316 (2012)
  109. Absolute acidity of clay edge sites from ab-initio simulations
    S. Tazi, B. Rotenberg, M. Salanne, M. Sprik and M. Sulpizi,
    Geochimica et Cosmochimica Acta94, 1 (2012).
  110. 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. Matter24, 284117 (2012)
  111. New Coarse-Grained Models of Imidazolium Ionic Liquids for Bulk and Interfacial Molecular Simulations
    C. Merlet, M. Salanne et B. Rotenberg,
    J. Phys. Chem. C116, 7687 (2012)
  112. 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)
  113. 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)
  114. 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)
  115. Molecular explanation for why talc surfaces can be both hydrophilic and hydrophobic
    B. Rotenberg, A.J. Patel, D. Chandler,
    J. Am. Chem. Soc.133, 20521 (2011). On en parle ici et la.
  116. Imidazolium Ionic Liquid Interfaces with Vapor and Graphite : Interfacial Tension and Capacitance from Coarse-Grained Molecular Simulations
    C. Merlet, M. Salanne, B. Rotenberg and P. Madden,
    J. Phys. Chem. C115, 16613 (2011)
  117. Hydrodynamics in Clay Nanopores
    A. Botan, B. Rotenberg, V. Marry, P. Turq, and B. Noetinger,
    J. Phys. Chem. C115, 16109 (2011)
  118. 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. C114, 14962 (2010)
  119. 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. Phys12, 9566, Perspective article (2010)
  120. Molecular simulation of aqueous solutions at clay surfaces
    B. Rotenberg, V. Marry, N. Malikova and P. Turq,
    J. Phys. : Condens. Matter22, 284114 (2010)
  121. 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)
  122. Dynamics in Clays – Combining Neutron Scattering and Microscopic Simulation
    N. Malikova, E. Dubois, V. Marry, B. Rotenberg and P. Turq,
    Z. Phys. Chem. 244, 153 (2010)
  123. Coarse-grained simulations of charge, current and flow in heterogeneous media
    B. Rotenberg, I. Pagonabarraga and D. Frenkel,
    Faraday Discussions144, 223 (2010). Cet article fait la couverture du volume 144 “Multiscale Modelling of Soft
  124. On the driving force of cation exchange in clays : Insights from combined microcalorimetry experiments and molecular simulation
    B. Rotenberg, J.-P. Morel, V. Marry, P. Turq and N. Morel-Desrosiers,
    Geochimica et Cosmochimica Acta73, 4034 (2009)
  125. Salt exclusion in charged porous media : a coarse-graining strategy in the case of montmorillonite clays
    M. Jardat, J.-F. Dufrêche, V. Marry, B. Rotenberg and P. Turq,
    Phys. Chem. Chem. Phys.11, 2023 (2009)
  126. Dispersion of charged tracers in charged porous media
    B. Rotenberg, I. Pagonabarraga and D. Frenkel,
    Europhys. Lett.83, 34004 (2008)
  127. Structure and dynamics of water at a clay surface from molecular dynamics simulation
    V. Marry, B. Rotenberg and P. Turq,
    Phys. Chem. Chem. Phys.10, 4802 (2008)
  128. Modelling water and ion diffusion in clays : A multiscale approach
    B. Rotenberg, V. Marry, J.-F. Dufrêche, N. Malikova, E. Giffaut and P. Turq,
    Comptes Rendus Chimie10, 1108 (2007)
  129. Water and ions in clays : Unraveling the interlayer/micropore exchange using molecular dynamics
    B. Rotenberg, V. Marry, R. Vuilleumier, N. Malikova, C. Simon and P. Turq,
    Geochim. Cosmochim. Acta71, 5089 (2007)
  130. A multiscale approach to ion diffusion in clays : Building a two-state diffusion-reaction scheme from microscopic dynamics
    B. Rotenberg, V. Marry, J.-F. Dufrêche, E. Giffaut and P. Turq,
    J. Coll. Interf. Sci.309 (2), 289-295 (2007)
  131. Second-order Lattice Fokker-Planck algorithm from the trapezoidal rule
    B. Rotenberg and D. Moroni,
    Phys. Rev. E74, 037701 (2006)
  132. Solving the Fokker-Planck kinetic equation on a lattice
    D. Moroni, B. Rotenberg, J.-P. Hansen, S. Succi and S. Melchionna,
    Phys. Rev. E73, 066707 (2006)
  133. Ion dynamics in compacted clays : Derivation of a two-state diffusion-reaction scheme from the lattice Fokker-Planck equation
    B. Rotenberg, J.-F. Dufrêche, B. Bagchi, E. Giffaut, J.-P. Hansen and P. Turq,
    J. Chem. Phys.124, 154701-154712 (2006)
  134. Dielectric Spectroscopy as a probe for dynamic properties of compacted smectites
    A. Cadène, B. Rotenberg, S. Durand-Vidal, J.-C. Badot and P. Turq,
    Phys. Chem. Earth31 (10-14) 505-510 (2006)
  135. Preparation of doublet, triangular, and tetrahedral clusters by controlled emulsification
    D. Zerrouki, B. Rotenberg, S. Abramson, J. Baudry, C. Goubault, F.L. Calderon, D. Pine and J. Bibette,
    Langmuir22, 57-62 (2006)
  136. Frequency-dependent dielectric permittivity of salt-free charged lamellar systems
    B. Rotenberg, J.-F. Dufrêche and P. Turq,
    J. Chem. Phys.123, 154902-154913 (2005)
  137. An analytical model for probing ion dynamics in clays with Broadband Dielectric Spectroscopy
    B. Rotenberg, A. Cadène, J.-F. Dufrêche, S. Durand-Vidal, J.-C. Badot and P. Turq,
    J. Phys. Chem. B109, 15548-15557 (2005)
  138. Encapsulation of magnetic and fluorescent nanoparticles in emulsion droplets
    S. Mandal, N. Lequeux, B. Rotenberg, M. Tramier, J. Fattaccioli, J. Bibette and B. Dubertret,
    Langmuir21 (9) 4175-4179 (2005)
  139. An integral equation approach to effective interactions between polymers in solution
    V. Krakoviack, B. Rotenberg and J.-P. Hansen,
    J. Phys. Chem B108 (21) 6697-6706 (2004)
  140. Thermodynamic perturbation theory of the phase behavior of colloid / interacting polymer mixtures
    B. Rotenberg, J. Dzubiella, J.-P. Hansen and A. A. Louis,
    Mol. Phys.102 (1) 1-11 (2004)
  141. Effect of polymer-polymer interactions on the surface tension of colloid-polymer mixtures
    A. Moncho-Jorda, B. Rotenberg and A. A. Louis,
    J. Chem. Phys.119 (23) 12667-12672 (2003)
  142. H2+ in intense laser field pulses : ionization versus dissociation whitin moving nuclei simulations
    B. Rotenberg, R. Taieb, V. Véniard and A. Maquet,
    J. Phys. B35 (17), L397-L402 (2002)

Autres publications

  1. Chapitres clefs de la vie d’un physicien : Jean-Pierre Hansen,
    B. Rotenberg et D. Guthleben,
    à paraître dans Histoire de la Recherche Contemporaine (2023)