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Le code Gibbs a été utilisé et/ou enrichi dans les travaux décrits aux articles ci-dessous.

Note : Si vous connaissez d’autres articles non cités ici, n’hésitez pas à nous les communiquer par message à Jean-Marie Teuler

2015

1. Bourasseau, E. ; Malfreyt, P. ; Ghoufi, a. (2015) Surface tension and long range corrections of cylindrical interfaces Journal of Chemical Physics 143 : 234708-234708 [doi]

2. Coletta, Cecilia ; Cui, Zhenpeng ; Archirel, Pierre ; Pernot, Pascal ; Marignier, Jean Louis ; Remita, Samy (2015) Electron-induced growth mechanism of conducting polymers : A coupled experimental and computational investigation Journal of Physical Chemistry B 119 : 5282-5298 [doi]

3. Lachet, V ; Teuler, J ; Rousseau, B (2015) Classical Force Field for Hydrofluorocarbon Molecular Simulations . Application to the Study of Gas Solubility in Poly ( vinylidene fluoride ) Journal of Physical Chemistry A 119 : 140-151 [doi]

4. Lectez, S. ; Simon, J. ; Mousis, O. ; Picaud, S. ; Altwegg, K. ; Rubin, M. ; Salazar, J. M. (2015) A ∼32–70 K FORMATION TEMPERATURE RANGE FOR THE ICE GRAINS AGGLOMERATED BY COMET 67 P/CHURYUMOV–GERASIMENKO The Astrophysical Journal Letters 805 : 1-4 [doi]

5. Sarrasin, F. ; Memari, P. ; Klopffer, M.H. ; Lachet, V. ; Taravel Condat, C. ; Rousseau, B. ; Espuche, E. (2015) 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 Journal of Membrane Science 490 : 380-388 [doi]

6. Trinh, Thi-Kim-Hoang ; de Hemptinne, Jean-Charles ; Lugo, Rafael ; Ferrando, Nicolas ; Passarello, Jean-Philippe (2015) Hydrogen Solubility in Hydrocarbon and Oxygenated Organic Compounds Journal of Chemical & Engineering Data : acs.jced.5b00119-acs.jced.5b00119 [doi]

2014

1. Bourasseau, E. ; Filippini, G. ; Ghoufi, a. ; Malfreyt, P. (2014) Calculation of the surface tension of pure tin from atomistic simulations of liquid-vapour systems Molecular Physics 112 : 2654-2657 [doi]

2. Creton, Benoit ; De Bruin, Theodorus ; Le Roux, Dominique ; Duchet-Suchaux, Pierre ; Lachet, V ??ronique (2014) Impact of associated gases on equilibrium and transport properties of a CO2 stream : Molecular simulation and experimental studies International Journal of Thermophysics 35 : 256-276 [doi]

3. Filippini, G ; Bourasseau, E ; Ghoufi, A ; Goujon, F ; Malfreyt, P (2014) Communication : Slab thickness dependence of the surface tension : Toward a criterion of liquid sheets stability. The Journal of chemical physics 141 : 081103-081103 [doi]

4. Jeffroy, Marie ; Nieto-Draghi, Carlos ; Boutin, Anne (2014) Molecular simulation of zeolite flexibility Molecular Simulation 40 : 6-15 [doi]

5. Orozco, Gustavo A. ; Lachet, Véronique ; Mackie, Allan D. (2014) A molecular simulation study of aqueous solutions of amines and alkanolamines : mixture properties and structural analysis Molecular Simulation 40 : 123-133 [doi]

6. Orozco, Gustavo a. ; Nieto-Draghi, Carlos ; Mackie, Allan D. ; Lachet, Véronique (2014) Equilibrium and Transport Properties of Primary, Secondary and Tertiary Amines by Molecular Simulation Oil & Gas Science and Technology – Revue d’IFP Energies nouvelles [doi]

7. Pereira, C G ; Grandjean, L ; Betoulle, S ; Ferrando, N ; Féjean, C ; Lugo, R ; de Hemptinne, J C ; Mougin, P (2014) Phase equilibria of systems containing aromatic oxygenated compounds with CH4, CO2, H2, H2S, CO and NH3 : Experimental data and predictions Fluid Phase Equilibria 382 : 219-234 [doi]

2013

1. Bourasseau, Emeric ; Homman, Ahmed Amine ; Durand, Olivier ; Ghoufi, Aziz ; Malfreyt, Patrice (2013) Calculation of the surface tension of liquid copper from atomistic Monte Carlo simulations European Physical Journal B 86 : 251-251 [doi]

2. Ferrando, Nicolas ; Gedik, Ibrahim ; Lachet, Véronique ; Pigeon, Laurent ; Lugo, Rafael (2013) Prediction of phase equilibrium and hydration free energy of carboxylic acids by Monte Carlo simulations Journal of Physical Chemistry B 117 : 7123-7132 [doi]

3. Lampre, Isabelle ; Marignier, Jean Louis ; Mirdamadi-Esfahani, Malaknaz ; Pernot, Pascal ; Archirel, Pierre ; Mostafavi, Mehran (2013) Oxidation of bromide ions by hydroxyl radicals : Spectral characterization of the intermediate BrOH ???- Journal of Physical Chemistry A 117 : 877-887 [doi]

4. Ma, Jun ; Archirel, Pierre ; Schmidhammer, Uli ; Teuler, Jean-Marie ; Pernot, Pascal ; Mostafavi, Mehran (2013) Reduction of earth alkaline metal salts in THF solution studied by picosecond pulse radiolysis. The journal of physical chemistry. A 117 : 14048-55 [doi]

5. Nala, Mqondisi ; Auger, Eric ; Gedik, Ibrahim ; Ferrando, Nicolas ; Dicko, Moussa ; Paricaud, Patrice ; Volle, Fabien ; Passarello, Jean Philippe ; de Hemptinne, Jean Charles ; Tobaly, Pascal ; Stringari, Paolo ; Coquelet, Christophe ; Ramjugernath, Deresh ; Naidoo, Paramespri ; Lugo, Rafael (2013) Vapour-liquid equilibrium (VLE) for the systems furan+n-hexane and furan+toluene. Measurements, data treatment and modeling using molecular models Fluid Phase Equilibria 337 : 234-245 [doi]

6. Neyt, J C ; Wender, A ; Lachet, V ; Ghoufi, A ; Malfreyt, P (2013) 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. The Journal of chemical physics 139 : 024701-024701 [doi]

7. Orozco, Gustavo a. ; Lachet, Véronique ; Nieto-Draghi, Carlos ; Mackie, Allan D. (2013) A Transferable Force Field for Primary, Secondary, and Tertiary Alkanolamines Journal of Chemical Theory and Computation 9 : 2097-2103 [doi]

8. Yiannourakou, Marianna ; Ungerer, Philippe ; Leblanc, Benoit ; Ferrando, Nicolas ; Teuler, Jean-Marie (2013) Overview of MedeA ® -GIBBS capabilities for thermodynamic property calculation and VLE behaviour description of pure compounds and mixtures : application to polar compounds generated from ligno-cellulosic biomass Molecular Simulation 39 : 1165-1211 [doi]

2012

1. Amrouche, Hedi ; Creton, Benoit ; Siperstein, Flor ; Nieto-Draghi, Carlos (2012) Prediction of thermodynamic properties of adsorbed gases in zeolitic imidazolate frameworks RSC Advances 2 : 6028-6028 [doi]

2. Ferrando, Nicolas ; De Hemptinne, Jean Charles ; Mougin, Pascal ; Passarello, Jean Philippe (2012) Prediction of the PC-SAFT associating parameters by molecular simulation Journal of Physical Chemistry B 116 : 367-377 [doi]

3. Ferrando, Nicolas ; Lachet, V ??ronique ; Boutin, Anne (2012) Transferable force field for carboxylate esters : Application to fatty acid methylic ester phase equilibria prediction Journal of Physical Chemistry B 116 : 3239-3248 [doi]

4. Lachet, V. ; Creton, B. ; de Bruin, T. ; Bourasseau, E. ; Desbiens, N. ; Wilhelmsen, Ø. ; Hammer, M. (2012) Equilibrium and transport properties of CO2+N2O and CO2+NO mixtures : Molecular simulation and equation of state modelling study Fluid Phase Equilibria 322-323 : 66-78 [doi]

5. Memari, Peyman ; Lachet, Véronique ; Klopffer, Marie-Hélène ; Flaconnèche, Bruno ; Rousseau, Bernard (2012) Gas mixture solubilities in polyethylene below its melting temperature : Experimental and molecular simulation studies Journal of Membrane Science 390-391 : 194-200 [doi]

6. Neyt, Jean-Claude ; Wender, Aurélie ; Lachet, Véronique ; Malfreyt, Patrice (2012) Modeling the Pressure Dependence of Acid Gas + n -Alkane Interfacial Tensions Using Atomistic Monte Carlo Simulations. The Journal of Physical Chemistry C 116 : 10563-10572 [doi]

7. Orozco, Gustavo a. ; Nieto-Draghi, Carlos ; MacKie, Allan D. ; Lachet, Véronique (2012) Transferable force field for equilibrium and transport properties in linear and branched monofunctional and multifunctional amines. II. Secondary and tertiary amines Journal of Physical Chemistry B 116 : 6193-6202 [doi]

8. Peralta, David ; Barthelet, Karin ; Pérez-Pellitero, Javier ; Chizallet, Celine ; Chaplais, Gérald ; Simon-Masseron, Angélique ; Pirngruber, Gerhard D. (2012) Adsorption and Separation of Xylene Isomers : CPO-27-Ni vs HKUST-1 vs NaY The Journal of Physical Chemistry C 116 : 21844-21855 [doi]

9. Rozmus, Justyna ; de Hemptinne, Jean-Charles ; Ferrando, Nicolas ; Mougin, Pascal (2012) Long chain multifunctional molecules with GC-PPC-SAFT : Limits of data and model Fluid Phase Equilibria 329 : 78-85 [doi]

10. Saldana, Diego Alonso ; Starck, Laurie ; Mougin, Pascal ; Rousseau, Bernard ; Ferrando, Nicolas ; Creton, Benoit (2012) Prediction of Density and Viscosity of Biofuel Compounds Using Machine Learning Methods Energy & Fuels 26 : 2416-2426 [doi]

2011

1. Aguado, Sonia ; Bergeret, Gérard ; Titus, Marc Pera ; Moizan, Virginie ; Nieto-Draghi, Carlos ; Bats, Nicolas ; Farrusseng, David (2011) Guest-induced gate-opening of a zeolite imidazolate framework New J. Chem. 35 : 546-550 [doi]

2. Amrouche, Hedi ; Aguado, Sonia ; P ??rez-Pellitero, Javier ; Chizallet, C ??line ; Siperstein, Flor ; Farrusseng, David ; Bats, Nicolas ; Nieto-Draghi, Carlos (2011) Experimental and computational study of functionality impact on sodalite-zeolitic imidazolate frameworks for CO2 separation Journal of Physical Chemistry C 115 : 16425-16432 [doi]

3. Biscay, F. ; Ghoufi, a. ; Lachet, V. ; Malfreyt, P. (2011) Prediction of the surface tension of the liquid-vapor interface of alcohols from monte carlo simulations Journal of Physical Chemistry C 115 : 8670-8683 [doi]

4. Bourasseau, Emeric ; Maillet, Jean Bernard ; Desbiens, Nicolas ; Stoltz, Gabriel (2011) Microscopic calculations of hugoniot curves of neat triaminotrinitrobenzene (TATB) and of its detonation products Journal of Physical Chemistry A 115 : 10729-10737 [doi]

5. Bourasseau, Emeric ; Maillet, Jean-Bernard (2011) Coupling microscopic and mesoscopic scales to simulate chemical equilibrium between a nanometric carbon cluster and detonation products fluid. Physical chemistry chemical physics : PCCP 13 : 7060-7070 [doi]

6. El Ahmar, Elise ; Creton, Benoit ; Valtz, Alain ; Coquelet, Christophe ; Lachet, V ??ronique ; Richon, Dominique ; Ungerer, Philippe (2011) Thermodynamic study of binary systems containing sulphur dioxide : Measurements and molecular modelling Fluid Phase Equilibria 304 : 21-34 [doi]

7. Ferrando, Nicolas ; Lachet, V ??ronique ; P ??rez-Pellitero, Javier ; MacKie, Allan D. ; Malfreyt, Patrice ; Boutin, Anne (2011) A transferable force field to predict phase equilibria and surface tension of ethers and glycol ethers Journal of Physical Chemistry B 115 : 10654-10664 [doi]

8. Maillet, Jean-Bernard ; Bourasseau, Emeric ; Jomard, Gérald (2011) DFT simulations of CO2–HF mixture at extreme conditions : Thermodynamic and chemical properties Chemical Physics Letters 507 : 84-88 [doi]

9. Neyt, Jean-Claude ; Wender, Aurélie ; Lachet, Véronique ; Malfreyt, Patrice (2011) Prediction of the temperature dependence of the surface tension of SO2, N2, O2, and Ar by Monte Carlo molecular simulations. The journal of physical chemistry. B 115 : 9421-9430 [doi]

10. Orozco, Gustavo a ; Nieto-Draghi, Carlos ; Mackie, Allan D ; Lachet, Véronique (2011) Transferable force field for equilibrium and transport properties in linear, branched, and bifunctional amines I. Primary amines. The journal of physical chemistry. B 115 : 14617-25 [doi]

2010

1. Creton, Benoit ; De Bruin, Theodorus ; Lachet, V ??ronique ; Nieto-Draghi, Carlos (2010) Extension of a charged anisotropic united atoms model to polycyclic aromatic compounds Journal of Physical Chemistry B 114 : 6522-6530 [doi]

2. Ferrando, N. ; Defiolle, D. ; Lachet, V. ; Boutin, a. (2010) Ethanoled gasoline bubble pressure determination : Experimental and Monte Carlo modeling Fluid Phase Equilibria 299 : 132-140 [doi]

3. Ferrando, Nicolas ; Lachet, Véronique ; Boutin, Anne (2010) Monte Carlo simulations of mixtures involving ketones and aldehydes by a direct bubble pressure calculation Journal of Physical Chemistry B 114 : 8680-8688 [doi]

4. Memari, Peyman ; Lachet, Véronique ; Rousseau, Bernard (2010) Molecular simulations of the solubility of gases in polyethylene below its melting temperature Polymer 51 : 4978-4984 [doi]

5. Pérez-Pellitero, Javier ; Amrouche, Hedi ; Siperstein, Flor R. ; Pirngruber, Gerhard ; Nieto-Draghi, Carlos ; Chaplais, Gérald ; Simon-Masseron, Angélique ; Bazer-Bachi, Delphine ; Peralta, David ; Bats, Nicolas (2010) Adsorption of CO2, CH4, and N2 on Zeolitic Imidazolate Frameworks : Experiments and Simulations Chemistry – A European Journal 16 : 1560-1571 [doi]

2009

1. Biscay, F. ; Ghoufi, a. ; Goujon, F. ; Lachet, V. ; Malfreyt, P. (2009) Calculation of the surface tension from Monte Carlo simulations : Does the model impact on the finite-size effects ? Journal of Chemical Physics 130 : 184710-184710 [doi]

2. Biscay, F. ; Ghoufi, a. ; Lachet, V. ; Malfreyt, P. (2009) Monte Carlo calculation of the methane-water interfacial tension at high pressures Journal of Chemical Physics 131 : 124707-124707 [doi]

3. Biscay, F. ; Ghoufi, a. ; Lachet, V. ; Malfreyt, P. (2009) Monte cario simulations of the pressure dependence of the water-acid gas interfacial tensions Journal of Physical Chemistry B 113 : 14277-14290 [doi]

4. Desbiens, Nicolas ; Bourasseau, Emeric ; Maillet, Jean Bernard ; Soulard, Laurent (2009) Molecular based equation of state for shocked liquid nitromethane Journal of Hazardous Materials 166 : 1120-1126 [doi]

5. Ferrando, Nicolas ; Lachet, V ??ronique ; Teuler, Jean Marie ; Boutin, Anne (2009) Transferable force field for alcohols and polyalcohols Journal of Physical Chemistry B 113 : 5985-5995 [doi]

6. Lachet, Véronique ; de Bruin, Theodorus ; Ungerer, Philippe ; Coquelet, Christophe ; Valtz, Alain ; Hasanov, Vladimir ; Lockwood, Frederick ; Richon, Dominique (2009) Thermodynamic behavior of the CO2+SO2 mixture : Experimental and Monte Carlo simulation studies Energy Procedia 1 : 1641-1647 [doi]

7. Maillet, Jean-Bernard ; Bourasseau, Emeric ; Soulard, Laurent ; Clérouin, Jean ; Stoltz, Gabriel (2009) Constant entropy sampling and release waves of shock compressions Physical Review E 80 : 021135-021135 [doi]

8. Tran, T K S ; Nguyen-Huynh, Dong ; Ferrando, N ; Passarello, J.-Philippe ; de Hemptinne, Jean-Charles ; Tobaly, Pascal (2009) Modeling VLE of H2 + Hydrocarbon Mixtures Using a Group Contribution SAFT with a kij Correlation Method Based on London’s Theory Energ. Fuel. 23 : 2658-2663 [doi]

2008

1. Abrioux, C. ; Coasne, B. ; Maurin, G. ; Henn, F. ; Boutin, a. ; Di Lella, a. ; Nieto-Draghi, C. ; Fuchs, a. H. (2008) A molecular simulation study of the distribution of cation in zeolites Adsorption 14 : 743-754 [doi]

2. Biscay, F. ; Ghoufi, a. ; Goujon, F. ; Lachet, V. ; Malfreyt, P. (2008) Surface tensions of linear and branched alkanes from Monte Carlo simulations using the anisotropic united atom model Journal of Physical Chemistry B 112 : 13885-13897 [doi]

3. Biscay, F. ; Ghoufi, a. ; Goujon, F. ; Lachet, V. ; Malfreyt, P. (2008) Surface tensions of linear and branched alkanes from Monte Carlo simulations using the anisotropic united atom model Journal of Physical Chemistry B 112 : 13885-13897 [doi]

4. Bourasseau, Emeric ; Lachet, Veronique ; Desbiens, Nicolas ; Maillet, Jean-Bernard ; Teuler, Jean-Marie ; Ungerer, Philippe (2008) Thermodynamic behavior of the CO2 + NO2/N2O4 mixture : a Monte Carlo simulation study. The journal of physical chemistry. B 112 : 15783-15792 [doi]

5. Ghoufi, a. ; Goujon, F. ; Lachet, V. ; Malfreyt, P. (2008) Expressions for local contributions to the surface tension from the virial route Physical Review E - Statistical, Nonlinear, and Soft Matter Physics 77 : 1-4 [doi]

6. Ghoufi, a. ; Goujon, F. ; Lachet, V. ; Malfreyt, P. (2008) Surface tension of water and acid gases from Monte Carlo simulations Journal of Chemical Physics 128 : 1-16 [doi]

7. Ghoufi, a ; Goujon, F ; Lachet, V ; Malfreyt, P (2008) Multiple histogram reweighting method for the surface tension calculation. The Journal of chemical physics 128 : 154718-154718 [doi]

8. Hadj-Kali, Mohamed Kamel ; Gerbaud, Vincent ; Joulia, Xavier ; Lacaze-Dufaure, Corinne ; Mijoule, Claude ; Ungerer, Philippe (2008) Optimized intermolecular potential for nitriles based on Anisotropic United Atoms model Journal of Molecular Modeling 14 : 571-580 [doi]

9. Hervouët, Anaïs ; Desbiens, Nicolas ; Bourasseau, Emeric ; Maillet, Jean-Bernard B (2008) Microscopic approaches to liquid nitromethane detonation properties. TL - 112 The journal of physical chemistry. B 112 VN - : 5070-5078 [doi]

10. Nieto-Draghi, Carlos ; Bocahut, Anthony ; Creton, Benoît ; Have, Pascal ; Ghoufi, Aziz ; Wender, Aurélie ; Boutin, Anne ; Rousseau, Bernard ; Normand, Laurent (2008) Optimisation of the dynamical behaviour of the anisotropic united atom model of branched alkanes : application to the molecular simulation of fuel gasoline Molecular Simulation 34 : 211-230 [doi]

11. Pérez-Pellitero, J. ; Ungerer, P. ; Mackie, A. D. (2008) Near Critical Coexistence for an AUA Model of Thiophenes Oil & Gas Science and Technology - Revue de l’IFP 63 : 277-282 [doi]

12. Pérez-Pellitero, Javier ; Bourasseau, Emeric ; Demachy, Isabelle ; Ridard, Jacqueline ; Ungerer, Philippe ; Mackie, Allan D (2008) Anisotropic united-atoms (AUA) potential for alcohols. The journal of physical chemistry. B 112 : 9853-63 [doi]

2007

1. Bourasseau, Emeric ; Dubois, Vincent ; Desbiens, Nicolas ; Maillet, Jean Bernard (2007) Molecular simulations of Hugoniots of detonation product mixtures at chemical equilibrium : Microscopic calculation of the Chapman-Jouguet state Journal of Chemical Physics 127 : 084513-084513 [doi]

2. Desbiens, N ; Bourasseau, E ; Maillet, J.-B. (2007) Potential optimization for the calculation of shocked liquid nitromethane properties Molecular Simulation 33 : 1061-1070 [doi]

3. Faure, Fran ??ois ; Rousseau, Bernard ; Lachet, V ??ronique ; Ungerer, Philippe (2007) Molecular simulation of the solubility and diffusion of carbon dioxide and hydrogen sulfide in polyethylene melts Fluid Phase Equilibria 261 : 168-175 [doi]

4. Ferrando, N. ; Ungerer, P. (2007) Hydrogen/hydrocarbon phase equilibrium modelling with a cubic equation of state and a Monte Carlo method Fluid Phase Equilibria 254 : 211-223 [doi]

5. Nieto-Draghi, C. ; Bonnaud, P. ; Ungerer, P. (2007) Anisotropic United Atom Model Including the Electrostatic Interactions of Methylbenzenes. II. Transport Properties Journal of Physical Chemistry C 111 : 15942-15951 [doi]

6. Nieto-Draghi, Carlos ; de Bruin, Theodorus ; Pérez-Pellitero, Javier ; Bonet Avalos, Josep ; Mackie, Allan D (2007) Thermodynamic and transport properties of carbon dioxide from molecular simulation. The Journal of chemical physics 126 : 064509-064509 [doi]

7. Perez-Pellitero, J ; Ungerer, P ; Mackie, A D (2007) Effective critical point location : application to thiophenes MOLECULAR SIMULATION 33 : 777-785 [doi]

8. Pérez-Pellitero, Javier ; Ungerer, Philippe ; Mackie, Allan D (2007) An anisotropic united atoms (AUA) potential for thiophenes. The journal of physical chemistry. B 111 : 4460-6 [doi]

9. Ungerer, P. ; Nieto-Draghi, C. ; Lachet, V. ; Wender, A. ; di Lella, A. ; Boutin, A. ; Rousseau, B. ; Fuchs, a. H. (2007) Molecular simulation applied to fluid properties in the oil and gas industry Molecular Simulation 33 : 287-304 [doi]

10. Ungerer, Philippe ; Nieto-Draghi, Carlos ; Rousseau, Bernard ; Ahunbay, Göktug ; Lachet, Véronique (2007) Molecular simulation of the thermophysical properties of fluids : From understanding toward quantitative predictions Journal of Molecular Liquids 134 : 71-89 [doi]

11. Wender, a. ; Barreau, A. ; Lefebvre, C. ; Di Lella, A. ; Boutin, A. ; Ungerer, P. ; Fuchs, a. H. (2007) Adsorption of n-alkanes in faujasite zeolites : Molecular simulation study and experimental measurements Adsorption 13 : 439-451 [doi]

2006

1. Di Lella, Angela ; Desbiens, Nicolas ; Boutin, Anne ; Demachy, Isabelle ; Ungerer, Philippe ; Bellat, Jean-Pierre ; Fuchs, Alain H (2006) Molecular simulation studies of water physisorption in zeolites. Physical chemistry chemical physics : PCCP 8 : 5396-406 [doi]

2. Fuchs, a. M. ; Boutin, A. ; Teuler, J. M. ; Di Leila, A. ; Wender, A. ; Tavitian, B. ; Ungerer, P. (2006) Development and application of molecular simulation methods for the screening of industrial zeolite adsorbents Oil and Gas Science and Technology 61 : 571-578 [doi]

3. Nieto-Draghi, Carlos ; Ungerer, Philippe ; Rousseau, Bernard (2006) Optimization of the anisotropic united atoms intermolecular potential for n-alkanes : improvement of transport properties. The Journal of chemical physics 125 : 44517-44517 [doi]

4. Pérez-Pellitero, Javier ; Ungerer, Philippe ; Orkoulas, Gerassimos ; Mackie, Allan D. (2006) Critical point estimation of the Lennard-Jones pure fluid and binary mixtures Journal of Chemical Physics 125 : 1-9 [doi]

5. Ungerer, P. ; Lachet, V. ; Tavitian, B. (2006) Applications of Molecular Simulation in Oil and Gas Production and Processing Oil & Gas Science and Technology - Revue de l’IFP 61 : 387-403 [doi]

6. Wender, Aurélie ; Barreau, Alain ; Lefebvre, Catherine ; Di Lella, Angela ; Boutin, Anne ; Ungerer, Philippe ; Fuchs, Alain (2006) Adsorption of n-Alkanes in Faujasite Zeolites : Molecular Simulation Study and Experimental Measurements Adsorption Science & Technology 24 : 713-735 [doi]

2005

1. Ahunbay, M. Göktuǧ ; Perez-Pellitero, Javier ; Contreras-Camacho, R. Oliver ; Teuler, Jean-Marie ; Ungerer, Philippe ; Mackie, Allan D. ; Lachet, Véronique (2005) Optimized Intermolecular Potential for Aromatic Hydrocarbons Based on Anisotropic United Atoms. III. Polyaromatic and Naphthenoaromatic Hydrocarbons The Journal of Physical Chemistry B 109 : 2970-2976 [doi]

2. Boutard, Y. ; Ungerer, Ph ; Teuler, J. M. ; Ahunbay, M. G. ; Sabater, S. F. ; P ??rez-Pellitero, J. ; MacKie, a. D. ; Bourasseau, E. (2005) Extension of the anisotropic united atoms intermolecular potential to amines, amides and alkanols : Application to the problems of the 2004 fluid simulation challenge Fluid Phase Equilibria 236 : 25-41 [doi]

3. Pascual, Pierre ; Kirsch, Hélène ; Boutin, Anne ; Paillaud, Jean-Louis ; Soulard, Michel ; Tavitian, Bernard ; Faye, Delphine ; Fuchs, Alain H. (2005) Adsorption of various hydrocarbons in siliceous zeolites : a molecular simulation study Adsorption 11 : 379-382 [doi]

2004

1. Ahunbay, M. Goktug ; Kranias, Spyridon ; Lachet, V ??ronique ; Ungerer, Philippe (2004) Prediction of thermodynamic properties of heavy hydrocarbons by Monte Carlo simulation Fluid Phase Equilibria 224 : 73-81 [doi]

2. Bourasseau, E ; Sawaya, T ; Mokbel, I ; Jose, J ; Ungerer, P (2004) Measurement and prediction of vapour pressures of 2,6,10,14-tetramethylpentadecane (pristane) : Experimental and Monte Carlo simulation results Fluid Phase Equilibria 225 : 49-57 [doi]

3. Contreras-Camacho, R. Oliver ; Ungerer, Philippe ; Ahunbay, M. Goktug ; Lachet, V ??ronique ; Perez-Pellitero, Javier ; Mackie, Allan D. (2004) Optimized intermolecular potential for aromatic hydrocarbons based on anisotropic United Atoms. 2. Alkylbenzenes and styrene Journal of Physical Chemistry B 108 : 14115-14123 [doi]

4. Lagache, M. H. ; Ridard, J. ; Ungerer, P. ; Boutin, A. (2004) Force Field Optimization for Organic Mercury Compounds The Journal of Physical Chemistry B 108 : 8419-8426 [doi]

5. Lagache, M. H. ; Ungerer, Ph ; Boutin, A. (2004) Prediction of thermodynamic derivative properties of natural condensate gases at high pressure by Monte Carlo simulation Fluid Phase Equilibria 220 : 211-223 [doi]

6. Pascual, P. ; Boutin, A. (2004) Adsorption of hydrocarbons in zeolites from molecular simulations. The alkane ?ferrierite system revisited Physical Chemistry Chemical Physics 6 : 2015-2015 [doi]

7. Pascual, Pierre ; Boutin, Anne ; Ungerer, Philippe ; Tavitian, Bernard ; Fuchs, Alain H (2004) Adsorption of Linear Alkanes in Zeolite Ferrierite from Molecular Simulations Molecular Simulation 30 : 593-599 [doi]

8. Ungerer, Philippe ; Wender, Aurélie ; Demoulin, Grégoire ; Bourasseau, Émeric ; Mougin, Pascal (2004) Application of Gibbs Ensemble and NPT Monte Carlo Simulation to the Development of Improved Processes for H 2 S-rich Gases Molecular Simulation 30 : 631-648 [doi]

2003

1. Bourasseau, Emeric ; Haboudou, Mehalia ; Boutin, Anne ; Fuchs, Alain H. ; Ungerer, Philippe (2003) New optimization, method for intermolecular potentials : Optimization of a new anisotropic united atoms potential for olefins : Prediction of equilibrium properties Journal of Chemical Physics 118 : 3020-3034 [doi]

2. Kranias, Spyridon ; Pattou, Denis ; Lévy, Bernard ; Boutin, Anne (2003) An optimized potential for phase equilibria calculation for ketone and aldehyde molecular fluids Physical Chemistry Chemical Physics 5 : 4175-4175 [doi]

3. Pascual, Pierre ; Ungerer, Philippe ; Tavitian, Bernard ; Pernot, Pascal ; Boutin, Anne (2003) Development of a transferable guest ?host force field for adsorption of hydrocarbons in zeolites Physical Chemistry Chemical Physics 5 : 3684-3684 [doi]

2002

1. Bourasseau, E ; Ungerer, P ; Boutin, a ; Fuchs, a H (2002) Monte Carlo Simulation of Branched Alkanes and Long Chain N-Alkanes with Anisotropic United Atoms Intermolecular Potential Molecular Simulation 28 : 317-336 [doi]

2. Bourasseau, Emeric ; Ungerer, Philippe ; Boutin, Anne (2002) Prediction of equilibrium properties of cyclic alkanes by Monte Carlo simulation - New anisotropic united atoms intermolecular potential : New transfer bias method Journal of Physical Chemistry B 106 : 5483-5491 [doi]

3. Buttefey, Séverine ; Boutin, Anne ; Fuchs, Alain H. (2002) Cation distribution in faujasite-type zeolites : A test of semi-empirical force fields for Na cations Molecular Simulation 28 : 1049-1062 [doi]

2001

1. Buttefey, Séverine ; Boutin, Anne ; Mellot-Draznieks, Caroline ; Fuchs, Alain H. (2001) A simple model for predicting the Na+ distribution in anhydrous NaY and NaX zeolites Journal of Physical Chemistry B 105 : 9569-9575 [doi]

2. Lachet, Ve´ronique ; Buttefey, Se´verine ; Boutin, Anne ; Fuchs, Alain H. (2001) Molecular simulation of adsorption equilibria of xylene isomer mixtures in faujasite zeolites. A study of the cation exchange effect on adsorption selectivity Physical Chemistry Chemical Physics 3 : 80-86 [doi]

3. Lagache, M. ; Ungerer, P. ; Boutin, A. ; Fuchs, a. H. (2001) Prediction of thermodynamic derivative properties of fluids by Monte Carlo simulation Physical Chemistry Chemical Physics 3 : 4333-4339 [doi]

4. Mellot-Draznieks, C ; Buttefey, S ; Boutin, A ; Fuchs, a H (2001) Placement of cations in NaX faujasite-type zeolite using (N,V,T) Monte Carlo simulations. Chemical communications (Cambridge, England) : 2200-2201 [doi]

2000

1. Delhommelle, Philippe MilliÉ, Alain, JÉrÔme (2000) On the role of the definition of potential models in Gibbs ensemble phase equilibria simulations of the H 2 S-pentane mixture Molecular Physics 98 : 1895-1905 [doi]

1999

1. Delhommelle, Jérôme ; Boutin, Anne ; Fuchs, Alain H (1999) Molecular Simulation of Vapour-Liquid Coexistence Curves for Hydrogen Sulfide-Alkane and Carbon Dioxide-Alkane Mixtures Molecular Simulation 22 : 351-368 [doi]

2. Delhommelle, Jérôme ; Boutin, Anne ; Tavitian, Bernard ; Mackie, Allan D. ; Fuchs, Alain H. (1999) Vapour-liquid coexistence curves of the united-atom and anisotropic united-atom force fields for alkane mixtures Molecular Physics 96 : 1517-1524 [doi]

3. Lachet, Véronique ; Boutin, Anne ; Tavitian, Bernard ; Fuchs, Alain H. (1999) Molecular Simulation of p -Xylene and m -Xylene Adsorption in Y Zeolites. Single Components and Binary Mixtures Study Langmuir 15 : 8678-8685 [doi]

4. Neubauer, A. Boutin, B. Tavitian, A, B. (1999) Gibbs ensemble simulations of vapour-liquid phase equilibria of cyclic alkanes Molecular Physics 97 : 769-776 [doi]

5. Neubauer, B. ; Tavitian, B. ; Boutin, A. ; Ungerer, P. (1999) Molecular simulations on volumetric properties of natural gas Fluid Phase Equilibria 161 : 45-62 [doi]

6. Neubauer, B ; Delhommelle, J ; Boutin, A ; Tavitian, B ; Fuchs, A H (1999) Monte Carlo simulations of squalane in the Gibbs ensemble Fluid Phase Equilibria 155 : 167-176 [doi]

7. Ungerer, Philippe ; Boutin, Anne ; Fuchs, Alain H. (1999) Direct calculation of bubble points by Monte Carlo simulation Molecular Physics 97 : 523-539 [doi]

1998

1. Lachet, V ; Boutin, A ; Tavitian, B ; Fuchs, A H (1998) Computational study of p-xylene/m-xylene mixtures adsorbed in NaY zeolite Journal of Physical Chemistry B 102 : 9224-9233 [doi]

1997

1. Lachet, Véronique ; Boutin, Anne ; Tavitian, Bernard ; Fuchs, Alain H. (1997) Grand canonical Monte Carlo simulations of adsorption of mixtures of xylene molecules in faujasite zeolites Faraday Discussions 106 : 307-323 [doi]

2. Mackie, Allan D ; Tavitian, Bernard ; Boutin, Anne ; Fuchs, Alain H (1997) Vapour-Liquid Phase Equilibria Predictions of Methane–Alkane Mixtures by Monte Carlo Simulation Molecular Simulation 19 : 1-15 [doi]