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Molecular Simulation Volume 30, 2004 - Issue 10
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Original Articles

Application of Gibbs Ensemble and NPT Monte Carlo Simulation to the Development of Improved Processes for H2S-rich Gases

Philippe Ungerer Institut Français du Pétrole, 1–4 avenue de Bois Préau, 92852, Rueil-Malmaison Cedex, France; Université de Paris Sud, laboratoire de Chimie Physique, bâtiment 349, 91405, Orsay Cedex, FranceCorrespondence[email protected]
,
Aurélie Wender Institut Français du Pétrole, 1–4 avenue de Bois Préau, 92852, Rueil-Malmaison Cedex, France
,
Grégoire Demoulin Institut Français du Pétrole, 1–4 avenue de Bois Préau, 92852, Rueil-Malmaison Cedex, France
,
Émeric Bourasseau Université de Paris Sud, laboratoire de Chimie Physique, bâtiment 349, 91405, Orsay Cedex, France
&
Pascal Mougin Institut Français du Pétrole, 1–4 avenue de Bois Préau, 92852, Rueil-Malmaison Cedex, France
Pages 631-648 | Received 01 Dec 2004, Accepted 01 Mar 2004, Published online: 31 Jan 2007

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Cemal Engin, Jadran Vrabec & Hans Hasse. (2011) On the difference between a point multipole and an equivalent linear arrangement of point charges in force field models for vapour–liquid equilibria; partial charge based models for 59 real fluids. Molecular Physics 109:16, pages 1975-1982.
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P. Ungerer, C. Nieto-Draghi, V. Lachet, A. Wender, A. di Lella, A. Boutin, B. Rousseau & A. H. Fuchs. (2007) Molecular simulation applied to fluid properties in the oil and gas industry. Molecular Simulation 33:4-5, pages 287-304.
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V. Dubois, E. Bourasseau & J.-B. Maillet. (2007) New potential model for molecular dynamic simulation of liquid HF. II – Parameter optimization for repulsion-dispersion potential. Molecular Physics 105:1, pages 125-135.
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E. Bourasseau, J.-B. Maillet, L. Mondelain & P.-M. Anglade. (2005) New potential model for molecular dynamic simulation of liquid HF. I—Parameter optimization for charge equilibration method. Molecular Simulation 31:10, pages 705-713.
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Li Yang, Lei Sun & Wei-Qiao Deng. (2019) Combination Rules and Accurate van der Waals Force Field for Gas Uptakes in Porous Materials. The Journal of Physical Chemistry A 123:36, pages 7847-7854.
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Chadwick R. Powell, Kearsley M. Dillon & John B. Matson. (2018) A review of hydrogen sulfide (H2S) donors: Chemistry and potential therapeutic applications. Biochemical Pharmacology 149, pages 110-123.
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Christian Waibel, Rolf Stierle & Joachim Gross. (2018) Transferability of cross-interaction pair potentials: Vapor-liquid phase equilibria of n-alkane/nitrogen mixtures using the TAMie force field. Fluid Phase Equilibria 456, pages 124-130.
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Yueqin Zheng, Bingchen Yu, Ladie Kimberly De La Cruz, Manjusha Roy Choudhury, Abiodun Anifowose & Binghe Wang. (2018) Toward Hydrogen Sulfide Based Therapeutics: Critical Drug Delivery and Developability Issues. Medicinal Research Reviews 38:1, pages 57-100.
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Rémi Fauve, Xavier Guichet, Véronique Lachet & Nicolas Ferrando. (2017) Prediction of H2S solubility in aqueous NaCl solutions by molecular simulation. Journal of Petroleum Science and Engineering 157, pages 94-106.
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John M. Stubbs. (2016) Molecular simulations of supercritical fluid systems. The Journal of Supercritical Fluids 108, pages 104-122.
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A.N. Owen, C. Desgranges & J. Delhommelle. (2015) A new force field for H2S and its binary and ternary mixtures with CO2 and CH4. Fluid Phase Equilibria 402, pages 69-77.
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Yueqin Zheng, Xingyue Ji, Kaili Ji & Binghe Wang. (2015) Hydrogen sulfide prodrugs—a review. Acta Pharmaceutica Sinica B 5:5, pages 367-377.
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Saleh Riahi & Christopher N. Rowley. (2013) A Drude Polarizable Model for Liquid Hydrogen Sulfide. The Journal of Physical Chemistry B 117:17, pages 5222-5229.
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Véronique Savary, Gilles Berger, Michel Dubois, Jean-Claude Lacharpagne, Alain Pages, Sylvain Thibeau & Marc Lescanne. (2012) The solubility of CO2+H2S mixtures in water and 2M NaCl at 120°C and pressures up to 35MPa. International Journal of Greenhouse Gas Control 10, pages 123-133.
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Jean-Claude Neyt, Aurélie Wender, Véronique Lachet & Patrice Malfreyt. (2012) Modeling the Pressure Dependence of Acid Gas + n -Alkane Interfacial Tensions Using Atomistic Monte Carlo Simulations. . The Journal of Physical Chemistry C 116:19, pages 10563-10572.
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Robert Hellmann, Eckard Bich, Eckhard Vogel & Velisa Vesovic. (2011) Ab initio intermolecular potential energy surface and thermophysical properties of hydrogen sulfide. Physical Chemistry Chemical Physics 13:30, pages 13749.
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Gabriela Guevara-Carrion, Hans Hasse & Jadran Vrabec. 2012. Multiscale Molecular Methods in Applied Chemistry. Multiscale Molecular Methods in Applied Chemistry 201 249 .
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Anthony R. H. Goodwin & Stanley I. Sandler. 2010. Applied Thermodynamics of Fluids. Applied Thermodynamics of Fluids 84 134 .
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Nicolas Ferrando, Véronique Lachet & Anne Boutin. (2010) Monte Carlo Simulations of Mixtures Involving Ketones and Aldehydes by a Direct Bubble Pressure Calculation. The Journal of Physical Chemistry B 114:26, pages 8680-8688.
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F. Biscay, A. Ghoufi, V. Lachet & P. Malfreyt. (2009) Monte Carlo calculation of the methane-water interfacial tension at high pressures. The Journal of Chemical Physics 131:12.
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Javier Pérez-Pellitero, Emeric Bourasseau, Isabelle Demachy, Jacqueline Ridard, Philippe Ungerer & Allan D. Mackie. (2008) Anisotropic United-Atoms (AUA) Potential for Alcohols. The Journal of Physical Chemistry B 112:32, pages 9853-9863.
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Guillaume GallieroCarlos Nieto-DraghiChristian BonedJosep B. AvalosAllan D. MackieAntoine BaylaucqFrançois Montel. (2007) Molecular Dynamics Simulation of Acid Gas Mixtures:  A Comparison between Several Approximations. Industrial & Engineering Chemistry Research 46:15, pages 5238-5244.
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Thorsten Schnabel, Jadran Vrabec & Hans Hasse. (2007) Unlike Lennard–Jones parameters for vapor–liquid equilibria. Journal of Molecular Liquids 135:1-3, pages 170-178.
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N. Ferrando & P. Ungerer. (2007) Hydrogen/hydrocarbon phase equilibrium modelling with a cubic equation of state and a Monte Carlo method. Fluid Phase Equilibria 254:1-2, pages 211-223.
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Philippe Ungerer, Carlos Nieto-Draghi, Bernard Rousseau, Göktug Ahunbay & Véronique Lachet. (2007) Molecular simulation of the thermophysical properties of fluids: From understanding toward quantitative predictions. Journal of Molecular Liquids 134:1-3, pages 71-89.
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Ganesh Kamath & Jeffrey J. Potoff. (2006) Monte Carlo predictions for the phase behavior of H2 S+n-alkane, H2 S+CO2, CO2+CH4 and H2 S+CO2+CH4 mixtures. Fluid Phase Equilibria 246:1-2, pages 71-78.
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Ganesh Kamath, Nusrat Lubna & Jeffrey J. Potoff. (2005) Effect of partial charge parametrization on the fluid phase behavior of hydrogen sulfide. The Journal of Chemical Physics 123:12.
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Y. Boutard, Ph. Ungerer, J.M. Teuler, M.G. Ahunbay, S.F. Sabater, J. Pérez-Pellitero, A.D. Mackie & E. Bourasseau. (2005) Extension of the anisotropic united atoms intermolecular potential to amines, amides and alkanols. Fluid Phase Equilibria 236:1-2, pages 25-41.
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