Bernard ROUSSEAU

63
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Publications

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Deuterium NMR in Chiral Polymer‐Based Bimesophasic Lyotropic Mixtures: From the Demixing Process to Analytical Applications

Thomas Julien , Boris Gouilleux , Bernard Rousseau , Michael Reggelin , Philippe Lesot
Chemistry–Methods, 2025, 5 (6), pp.e202500011. ⟨10.1002/cmtd.202500011⟩
Article dans une revue hal-05105756 v1
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Spatially Resolved Anisotropic Natural Abundance Deuterium 2D-NMR Spectroscopy Using Bimesophasic Lyotropic Chiral Systems

Thomas Julien , Boris Gouilleux , Bernard Rousseau , Stefan Immel , Michael Reggelin et al.
Journal of Physical Chemistry Letters, 2024, 15 (7), pp.2089-2095. ⟨10.1021/acs.jpclett.3c03302⟩
Article dans une revue hal-04471708 v1
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Modeling Method for Semi-crystalline Polymers Controlling Aspects of the Morphology at the Molecular Scale for the Study of Mechanical and Physicochemical Properties

Boris Belin , Marianna Yiannourakou , Véronique Lachet , Bernard Rousseau
Journal of Physical Chemistry B, 2022, ⟨10.1021/acs.jpcb.2c04571⟩
Article dans une revue hal-03854280 v1
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Molecular simulation of a reverse osmosis polyamide membrane layer. In silico synthesis using different reactant concentration ratios

Xuefan Song , Jean-Marie Teuler , Wafa Guiga , Claire Fargues , Bernard Rousseau
Journal of Membrane Science, 2022, ⟨10.1016/j.memsci.2021.120010⟩
Article dans une revue hal-03415171 v1
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Experimental Characterization of Commercial and Synthesized Aromatic Polyamide Films for Reverse Osmosis Membranes

Xuefan Song , Wafa Guiga , Bernard Rousseau , Anne Jonquieres , Raphaël Weil et al.
Industrial and engineering chemistry research, 2021, 60 (7), pp.2898-2910. ⟨10.1021/acs.iecr.0c05393⟩
Article dans une revue hal-03222083 v1
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Assessment of an anisotropic coarse-grained model for cis -1,4-polybutadiene: a bottom-up approach

Ioannis Tanis , Bernard Rousseau , Laurent Soulard , Claire Lemarchand
Soft Matter, 2020, 17 (3), pp.621-636. ⟨10.1039/d0sm01572e⟩
Article dans une revue hal-03035892 v1
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Vapor-liquid equilibrium and molecular simulation data for carbon dioxide (CO 2 ) + trans-1,3,3,3-tetrafluoroprop-1-ene (R-1234ze(E)) mixture at temperatures from 283.32 to 353.02 K and pressures up to 7.6 MPa

Siyi Wang , Rémi Fauve , Christophe Coquelet , Alain Valtz , Celine Houriez et al.
International Journal of Refrigeration, 2019, 98, pp.362-371. ⟨10.1016/j.ijrefrig.2018.10.032⟩
Article dans une revue hal-01968756 v1
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Investigation of the 3D crystalline network impact on the elastic properties of semi-crystalline polymers from a multi-scale modelling approach

E. Roguet , K. Akhan , N. Brusselle-Dupend , V. Le Corre , M. Sidhom et al.
Computational Materials Science, 2019, 167, pp.77-84. ⟨10.1016/j.commatsci.2019.05.006⟩
Article dans une revue hal-02179256 v1
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In Vitro Analysis of the Effects of ITER-Like Tungsten Nanoparticles: Cytotoxicity and Epigenotoxicity in BEAS-2B Cells

Chiara Uboldi , Marcos Sanles Sobrido , Elodie Bernard , Virginie Tassistro , Nathalie Herlin-Boime et al.
Nanomaterials, 2019, From Basic Research to New Tools and Challenges for the Genotoxicity Testing of Nanomaterials, 9 (9), pp.1233. ⟨10.3390/nano9091233⟩
Article dans une revue hal-02352628 v1
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European Space Agency experiments on thermodiffusion of fluid mixtures in space

M. Braibanti , P. -A. Artola , P. Baaske , Henri Bataller , Jean-Patrick Bazile et al.
European Physical Journal E: Soft matter and biological physics, 2019, 42 (7), ⟨10.1140/epje/i2019-11849-0⟩
Article dans une revue hal-02418855 v1

United atom forcefield for vapor-liquid equilibrium (VLE) properties of cyclic and polycyclic compounds from Monte Carlo simulations

M. Yiannourakou , Ph. Ungerer , V. Lachet , B. Rousseau , J.-M. Teuler
Fluid Phase Equilibria, 2019, 481, pp.28-43. ⟨10.1016/j.fluid.2018.07.001⟩
Article dans une revue hal-02354257 v1
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Thermodynamically consistent force field for coarse-grained modeling of aqueous electrolyte solution

Carlos Nieto-Draghi , Bernard Rousseau
Journal of Physical Chemistry B, 2019, 123 (10), pp.2424-2431. ⟨10.1021/acs.jpcb.8b11190⟩
Article dans une revue hal-02158903 v1
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Preventing iron( II ) precipitation in aqueous systems using polyacrylic acid some molecular insights

Pierre-Arnaud Artola , Bernard Rousseau , Carine Clavaguera , Marion Roy , Dominique You et al.
Physical Chemistry Chemical Physics, 2018, 20, pp.18056-18065. ⟨10.1039/c7cp02743e⟩
Article dans une revue cea-02418710 v1
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Simulations of interfacial tension of liquid-liquid ternary mixtures using optimized parameterization for coarse-grained models

David Steinmetz , Benoît Creton , Véronique Lachet , Bernard Rousseau , Carlos Nieto-Draghi
Journal of Chemical Theory and Computation, 2018, 14 (8), pp.4438 - 4454. ⟨10.1021/acs.jctc.8b00357⟩
Article dans une revue hal-01917730 v1
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Molecular simulation of the water-triolein-oleic acid mixture: Local structure and thermodynamic properties

Estelle Couallier , A. Riaublanc , E. David Briand , B. Rousseau
The Journal of Chemical Physics, 2018, 148 (18), ⟨10.1063/1.5021753⟩
Article dans une revue hal-01823874 v1
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Corrigendum to "Vapor-liquid equilibrium and molecular simulation data for carbon dioxide (CO 2 ) + trans-1,3,3,3-tetrafluoroprop-1-ene (R-1234ze(E)) mixture at temperatures from 283.32 to 353.02 K and pressures up to 7.6MPa

Rémi Fauve , Christophe Coquelet , Houriez Céline , Pierre-Arnaud Artola , Elise El Ahmar et al.
International Journal of Refrigeration, 2018, 98, ⟨10.1016/j.ijrefrig.2019.05.039⟩
Article dans une revue hal-02184056 v1
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Thermodiffusion in multicomponent n-alkane mixtures

Guillaume Galliero , Henri Bataller , Jean-Patrick Bazile , Joseph Diaz , Fabrizio Croccolo et al.
NPJ Microgravity, 2017, 3, pp.22. ⟨10.1038/s41526-017-0026-8⟩
Article dans une revue hal-01804368 v1

Computation of elastic constants of solids using molecular simulation: comparison of constant volume and constant pressure ensemble methods

Germain Clavier , Nicolas Desbiens , Emeric Bourasseau , Véronique Lachet , Nadège Brusselle-Dupend et al.
Molecular Simulation, 2017, 43 (17), pp.1413 - 1422. ⟨10.1080/08927022.2017.1313418⟩
Article dans une revue hal-01702896 v1
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Impact of Thermodiffusion on the Initial Vertical Distribution of Species in Hydrocarbon Reservoirs

Guillaume Galliero , Henri Bataller , Fabrizio Croccolo , Romain Vermorel , P.-A. Artola et al.
Microgravity Science and Technology, 2016, 28 (2), pp.79-86. ⟨10.1007/s12217-015-9465-6⟩
Article dans une revue hal-01804384 v1

A general guidebook for the theoretical prediction of physicochemical properties of chemicals for regulatory purposes

Carlos Nieto-Draghi , Guillaume Fayet , Benoît Creton , Xavier Rozanska , Patricia Rotureau et al.
Chemical Reviews, 2015, 115 (24), pp.13093-13164. ⟨10.1021/acs.chemrev.5b00215⟩
Article dans une revue ineris-01855187 v1
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Gas Permeation in Semicrystalline Polyethylene as Studied by Molecular Simulation and Elastic Model

Peyman Memari , Véronique Lachet , Bernard Rousseau
Oil & Gas Science and Technology - Revue d'IFP Energies nouvelles, 2015, 70 (2), pp.227-235. ⟨10.2516/ogst/2012074⟩
Article dans une revue hal-01149415 v1

Influence of high spressures on CH4, CO2 and H2S solubility in polyethylene: Experimental and molecular simulation approaches for pure gas and gas mixtures. Modelling of the sorption isotherms

F. Sarrasin , Peyman Memari , Marie-Hélène Klopffer , Véronique Lachet , C. Taravel-Condat et al.
Journal of Membrane Science, 2015, 490, pp.380-388. ⟨10.1016/j.memsci.2015.04.040⟩
Article dans une revue hal-01174242 v1

Parameterization of a mesoscopic model for the self-assembly of linear sodium alkyl sulfates

Zhaohuan Mai , Estelle Couallier , Mohammed Rakib , Bernard Rousseau
The Journal of Chemical Physics, 2014, 140 (20), ⟨10.1063/1.4875515⟩
Article dans une revue hal-01444722 v1
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Erratum to: Rational Formulation of Alternative Fuels using QSPR Methods: Application to Jet Fuels

D.A. Saldana , B. Creton , P. Mougin , N. Jeuland , B. Rousseau et al.
Oil & Gas Science and Technology - Revue d'IFP Energies nouvelles, 2014, 69 (3), pp.499-499. ⟨10.2516/ogst/2014012⟩
Article dans une revue hal-01933389 v1

Limit of Miscibility and Nanophase Separation in Associated Mixtures

P. A. Artola , A. Raihane , C. Crauste-Thibierge , D. Merlet , Mélanie Emo et al.
Journal of Physical Chemistry B, 2013, 117 (33), pp.9718-9727. ⟨10.1021/jp3124499⟩
Article dans une revue hal-01494098 v1
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Rational Formulation of Alternative Fuels using QSPR Methods: Application to Jet Fuels

D.A. Saldana , B. Creton , P. Mougin , N. Jeuland , B. Rousseau et al.
Oil & Gas Science and Technology - Revue d'IFP Energies nouvelles, 2013, 68 (4), pp.651-662. ⟨10.2516/ogst/2012034⟩
Article dans une revue hal-01936179 v1
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Optimisation of the dynamical behaviour of the Anisotropic United Atom Model of branched alkanes. Application to the molecular simulation of fuel gasoline

Carlos Nieto-Draghi , Anthony Bocahut , Benoît Creton , Pascal Have , Aziz Ghoufi et al.
Molecular Simulation, 2008, 34 (02), pp.211-230. ⟨10.1080/08927020801993370⟩
Article dans une revue hal-00515029 v1

A new model for thermal diffusion: Kinetic approach

P.A. Artola , B. Rousseau , Guillaume Galliero
Journal of the American Chemical Society, 2008, 130 (33), pp.10963. ⟨10.1021/ja800817f⟩
Article dans une revue istex hal-00322161 v1

Molecular simulation applied to fluid properties in the oil and gas industry

P. Ungerer , C. Nieto-Draghi , V. Lachet , Aurélie Wender , A. Di-Lella et al.
Mol. Sim., 2007, 33 (4-5), pp.287-304
Article dans une revue hal-00180973 v1

Influence of the adjustable parameters of the DPD on the global and local dynamics of a polymer melt

F. Lahmar , B. Rousseau
Polymer, 2007, 48, pp.3584-3592
Article dans une revue hal-00152843 v1

Molecular simulations of the n-alkane liquid-vapor interface : interfacial properties and their long range corrections

C. Ibergay , Aziz Ghoufi , F. Goujon , P. Ungerer , A. Boutin et al.
Physical Review E : Statistical, Nonlinear, and Soft Matter Physics, 2007, 75, pp.051602
Article dans une revue hal-00145222 v1

Transfer coefficients for evaporation of a system with a Lennard-Jones long-range spline potential

Jialin Ge , Signe Kjelstrup , Dick Bedeaux , Jean-Marc Simon , Bernard Rousseau
Physical Review E : Statistical, Nonlinear, and Soft Matter Physics, 2007, 75 (1-10), pp.061604
Article dans une revue hal-00454054 v1

Molecular simulation of the thermophysical properties of fluids: From understanding toward quantitative predictions

P. Ungerer , C. Nieto-Draghi , B. Rousseau , G. Ahunbay , V. Lachet
Journal of Molecular Liquids, 2007, 134 (1-3), pp.71-89
Article dans une revue hal-00123969 v1

Microscopic interpretation of a pure chemical contribution to the soret effect

P.A. Artola , B. Rousseau
Physical Review Letters, 2007, 98, pp.125901
Article dans une revue hal-00148054 v1

On a variational approach to the Soret coefficient

J. Farago , B. Rousseau , P.A. Artola
The Journal of Chemical Physics, 2006, 125 (16), pp.164508
Article dans une revue hal-00149817 v1

Optimization of the anisotropic united atoms intermolecular potential for n-alkanes: Improvement of transport properties

C. Nieto-Draghi , P. Ungerer , B. Rousseau
The Journal of Chemical Physics, 2006, 125(4), pp.Art. No. 044517 JUL 28 2006
Article dans une revue hal-00102549 v1

Low-temperature vapor-liquid equilibria from parallelized molecular dynamics simulations. Application to 1-and 2-methylnaphthalene

M. Lisal , I. Nezbeda , P. Ungerer , J. M. Teuler , B. Rousseau
Journal of Physical Chemistry B, 2006, 110 (24), pp.12083-12088
Article dans une revue hal-00102568 v1

Computing the Soret coefficient in aqueous mixtures using boundary driven nonequilibrium molecular dynamics

C. Nieto-Draghi , J.B. Avalos , B. Rousseau
The Journal of Chemical Physics, 2005, 122 (11), pp.Art. No. 114503
Article dans une revue hal-00126078 v1

Monte Carlo versus molecular dynamics simulations in heterogeneous systems: an application to the n-pentane liquid-vapor interface

Florent Goujon , Patrice Malfreyt , Jean Marc Simon , Anne Boutin , Bernard Rousseau et al.
The Journal of Chemical Physics, 2004, 121, pp.12559-12571
Article dans une revue hal-00342617 v1
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Molecular Simulations As a Tool for Predicting Phase Equilibria and Transport Properties of Fluids

A. Fuchs , A. Boutin , B. Rousseau
Revue de l'Institut Français du Pétrole, 1998, 53 (3), pp.329-333. ⟨10.2516/ogst:1998028⟩
Article dans une revue hal-02078984 v1
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Grain boundary premelting in crystalline benzene as studied by proton N.M.R.

C.J. Craven , G. Dosseh , B. Rousseau , Alain H. Fuchs
Journal de Physique, 1990, 51 (21), pp.2489-2499. ⟨10.1051/jphys:0199000510210248900⟩
Article dans une revue istex jpa-00212546 v1

The phases and dynamics of succinonitrile: An NMR absorption line study

Catherine Fressigné , Gilberte Dosseh , Bernard Rousseau , Nigel Wilding , A.H. Fuchs
Journal de Chimie Physique, 1990, pp.1821-1833
Article dans une revue hal-02357251 v1
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Dynamic disorder in stable and metastable thiophene. - II. Non Lorentzian nuclear relaxation and glass transition

C. Bessada , Alain H. Fuchs , J. Gallier , B. Rousseau
Journal de Physique, 1989, 50 (8), pp.855-859. ⟨10.1051/jphys:01989005008085500⟩
Article dans une revue istex jpa-00210964 v1
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Dynamic disorder in stable and metastable thiophene. - I. N. M. R. lineshape study and structurally based interpretations

D. André , C. Bessada , Alain H. Fuchs , B. Rousseau , H. Szwarc
Journal de Physique, 1988, 49 (2), pp.281-288. ⟨10.1051/jphys:01988004902028100⟩
Article dans une revue istex jpa-00210694 v1

Prediction of Anisotropic NMR Parameters in a PBLG based Chiral Liquid Crystal A comparison between Experiments and Molecular Dynamics Simulations

Bernard Rousseau , Ambre Courteaud , Philippe Lesot
CHIRAFUN, GdR Chirafun, Sep 2024, Orsay, France
Communication dans un congrès hal-04928867 v1

Membrane filtration of organic molecules in water: from the compounds organisation to the process performances

Estelle Couallier , Z Mai , M. Rabiller-Baudry , Anthony Szymczyk , E Clavijo Rivera et al.
Workshop on Applications of Multi-scale Approaches in Environmental chemistry (AMARE 2019), Apr 2019, Rennes, France
Communication dans un congrès hal-02344663 v1

Simulation d'une interface entre un mélange trioléine-acide oléique et l'eau: analyse de la tension interfaciale et de l'organisation des lipides.

Estelle Couallier , Bernard Rousseau
Journées Scientifiques de l'Université de Nantes - travaux scientifiques basés sur le calcul intensif, Jun 2018, Nantes, France
Communication dans un congrès hal-02345614 v1
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INVESTIGATION OF THE THERMOPHYSICAL PROPERTIES OF THE R744 + R1234YF BINARY SYSTEM

P-A Artola , B Rousseau , J-N Jaubert , Patrice Paricaud , A Chapoy et al.
Fifth IIR Conférence on Thermophysical Properties and Transfer Processes of Refrigerants (TPTPR2017), Apr 2017, SEOUL, South Korea. ⟨10.18462/iir.tptpr.2017.0008⟩
Communication dans un congrès hal-01518918 v1

Theoretical prediction of physico-chemical properties of chemicals for regulatory purposes

Carlos Nieto-Draghi , Guillaume Fayet , Benoît Creton , Xavier Rozanska , Patricia Rotureau et al.
17. International Workshop on Quantitative Structure-Activity Relationship in Environmental and Health Sciences (QSAR 2016), Jun 2016, Miami, United States. pp.65
Communication dans un congrès ineris-01854240 v1

Prédiction des propriétés physico-chimiques dans le cadre du projet PREDIMOL

Patricia Rotureau , Michel Fayet , Vinca Prana , Carlos Nieto-Draghi , Carlo Adamo et al.
Séminaire IFPEN - SFGP "Données thermodynamiques : production, cohérence et impact sur le dimensionnement des procédés industriels", Apr 2016, Rueil-Malmaison, France
Communication dans un congrès ineris-01853063 v1

Prédiction des propriétés physico-chimiques dans le cadre du projet PREDIMOL

Patricia Rotureau , Guillaume Fayet , Vinca Prana , C. Nieto-Draghi , Carlo Adamo et al.
Congrès annuel de la Société Française de Toxicologie "Les Nouvelles Approches en Evaluation du Risque : TTC, MOA, MOS, MOE, WOE, QSAR, et Read Across", Nov 2013, Paris, France
Communication dans un congrès ineris-00971235 v1

Prédiction des propriétés physico-chimiques dans le cadre du projet PREDIMOL

Patricia Rotureau , Guillaume Fayet , Vinca Prana , C. Nieto-Draghi , Carlo Adamo et al.
14. Congrès de la Société Française de Génie des Procédés "Les sciences du génie des procédés pour une industrie durable" (SFGP 2013), Oct 2013, Lyon, France
Communication dans un congrès ineris-00971257 v1

Prediction of physico-chemical properties in the context of the French PREDIMOL project

Patricia Rotureau , Guillaume Fayet , Vinca Prana , C. Nieto-Draghi , Carlo Adamo et al.
15. International Workshop on Quantitative Structure-Activity Relationships in Environmental and Health Sciences (QSAR 2012), Jun 2012, Tallinn, Estonia
Communication dans un congrès ineris-00971007 v1
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Mechanisms of RO Membrane Fouling by Surfactants: a Combination of Experiments and Simulation Studies

Zhaohuan Mai , Estelle Couallier , Haochen Zhu , Bernard Rousseau , Mohammed Rakib
Euromembrane Conference 2012, Sep 2012, Londres, France. pp.1751-1752, ⟨10.1016/j.proeng.2012.08.935⟩
Communication dans un congrès hal-00789729 v1

Atomistic model of two commercial reverse osmosis membranes

Roland Kieffer , Olivier Vitrac , Bernard Rousseau , Claire Fargues , Marie-Laure Lameloise
International Workshop "Molecular Modeling and Simulation for Industrial Applications", Mar 2010, Würzburg, Germany
Communication dans un congrès hal-01594404 v1
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Atomistic models of polyamide thin films used for the recycling of water in agrofood industries by reverse osmosis

Roland Kieffer , Olivier Vitrac , Bernard Rousseau , Claire Fargues , Marie-Laure Lameloise
12ème Congrès de la Société Française de Génie des Procédés (SFGP 2009) "Pour relever les défis industriels du XXIème siècle", Société Française de Génie des Procédés (SFGP). FRA., Oct 2009, Marseille, France
Communication dans un congrès hal-01594503 v1

New theoretical model for thermal diffusion : prigogine's approach revisited

P.A. Artola , B. Rousseau , Guillaume Galliero
8th International Meeting on Thermodiffusion, Jun 2008, Bonn, Germany. pp.227-282
Communication dans un congrès hal-00357733 v1

Calculation of the surface tension of n-alkanes using molecular simulations: operational expressions and long range corrections.

Cyrille Ibergay , Aziz Ghoufi , Florent Goujon , Patrice Malfreyt , Philippe Ungerer et al.
Molecular simulation of equilibrium properties, A seminar celebrating the 10 th anniversary of the GIBBS Software, Mar 2006, Rueil-Malmaison, France
Communication dans un congrès hal-00342636 v1

Self-diffusion of n-alkanes in MFI-type zeolites: A Molecular Dynamics study and a comparison to Quasi-Elastic Neutron Scattering experiments

F. Leroy , H. Jobic , B. Rousseau , Alain H. Fuchs
Diffusion Fundamentals, 2005, Leipzig, Germany. 22-24 septembre
Communication dans un congrès hal-00013534 v1
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SCCO: Thermodiffusion for the Oil and Gas Industry

Guillaume Galliero , Henri Bataller , Jean-Patrick Bazile , Joseph Diaz , Fabrizio Croccolo et al.
Physical Science Under Microgravity: Experiments on Board the SJ-10 Recoverable Satellite, pp.171-190, 2019, ⟨10.1007/978-981-13-1340-0_8⟩
Chapitre d'ouvrage hal-02354282 v1