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

References

• Minkkinen, M, Benayoun, M, Bartel, M. (1994) “Procédé de pré-traitement d'un gaz naturel contenant de l'hydrogène sulfuré.” Patent no. 93/15765, France.
   Google Scholar
• Lecomte, F. (2001) “Procédé de prétraitement d'un gaz naturel contenant des composés acides.” Patent no. 01/06224, France.
   Google Scholar
• Culberson , OL . 1951 . Phase equilibria in hydrocarbon–water systems. The solubility of methane in water at pressures to 10,000 psi . AIME Petr. Trans. , 192 : 223 – 226 .
   Google Scholar
• Gillespie PC Wilson GM 1982 Vapor–liquid and liquid–liquid equilibria: water–methane, water–carbon dioxide, water–hydrogen sulfide, water–n-pentane, water–methane–n-pentane Research Report RR 48 Gas Processors Association Tulsa
   Google Scholar
• Carroll , JJ and Mather , A . 1989 . Phase equilibrium in the system water–hydrogen sulphide: experimental determination of the LLV locus . Can. J. Chem. Eng. , 67 : 468
   Google Scholar
• Kohn , JP and Kurata , F . 1959 . Volumetric behavior of the methane–hydrogen sulfide system at low temperatures and high pressures . J. Chem. Eng. Data , 4 : 33 – 36 .
   Google Scholar
• Kohn , JP and Kurata , F . 1959 . Heterogeneous phase equilibria of the methane–hydrogen sulfide system . AIChE J. , 4 : 211
   Google Scholar
• Economou , I . 2001 . Monte Carlo simulation of phase equilibria of aqueous systems . Fluid Phase Equilibria , 183–184 : 259 – 269 .
   Web of Science ®Google Scholar
• Errington , JR , Boulougouris , GC , Economou , IG , Panagiotopoulos , AZ and Theodorou , DN . 1998 . Molecular simulation of phase equilibria for water–methane and water–ethane mixtures . J. Phys. Chem. B , 102 : 8865
   Web of Science ®Google Scholar
• Errington , JR , Boulougouris , GC , Economou , IG , Panagiotopoulos , AZ and Theodorou , DN . 2000 . Molecular simulation of phase equilibria for water–n-butane and water–n-hexane mixtures . J. Phys. Chem. B , 104 : 4958
   Google Scholar
• Vorholz , J , Rumpf , B and Maurer , G . 2002 . Prediction of the vapor–liquid phase equilibrium of hydrogen sulfide, and the binary system water–hydrogen sulfide by molecular simulation . Phys. Chem. Chem. Phys. , 4 : 4449
   Google Scholar
• Panagiotopoulos , AZ . 1987 . Direct determination of phase coexistence properties of fluids by Monte Carlo simulation in a new ensemble . Mol. Phys. , 61 : 813 – 826 .
   Web of Science ®Google Scholar
• Allen MP Tildesley DJ 1987 Computer Simulation of Liquids Oxford Science Publications Oxford
   Google Scholar
• Frenkel D Smit B 1996 Understanding Molecular Simulation Academic Press San Diego
   Google Scholar
• Potoff , JJ , Errington , JR and Panagiotopoulos , AZ . 1999 . Molecular simulation of phase equilibria for mixtures of polar and non-polar components . Mol. Phys. , 97 : 1073
   Web of Science ®Google Scholar
• Bourasseau , E , Ungerer , P and Boutin , A . 2002 . Prediction of equilibrium properties of cyclic alkanes by Monte Carlo simulation—new anisotropic united atoms potential—new transfer bias method . J. Phys. Chem. B , 106 : 5483
   Web of Science ®Google Scholar
• Cracknell , RF , Nicholson , D and Parsonage , NG . 1990 . Rotational insertion bias: a novel method for simulating dense phases of structured particles, with particular application to water . Mol. Phys. , 71 : 931
   Web of Science ®Google Scholar
• Kong , CL . 1973 . Combining rules for intermolecular potential parameters. II. Rules for the Lennard–Jones (12–6) potential and the Morse potential . J. Chem. Phys. , 59 : 2464
   Web of Science ®Google Scholar
• Delhommelle , J and Millié , P . 2001 . Inadequacy of the Lorentz–Berthelot combining rules for accurate predictions of equilibrium properties by molecular simulation . Mol. Phys. , 99 : 619 – 625 .
   Web of Science ®Google Scholar
• Jorgensen , WL . 1986 . Optimized intermolecular potential functions for liquid alcohols . J. Phys. Chem. , 90 : 1276 – 1284 .
   Web of Science ®Google Scholar
• Lagache , M , Ungerer , P , Boutin , A and Fuchs , AH . 2001 . Prediction of themodynamic derivative properties of fluids by Monte Carlo simulation . Phys. Chem. Chem. Phys. , 3 : 4333 – 4339 .
   Web of Science ®Google Scholar
• Reid RC Prausnitz JM Poling BE 1987 The Properties of Gases and Liquids McGraw Hill New York
   Google Scholar
• Escobedo , FA and Chen , Z . 2001 . Simulation of isoenthalps and Joule–Thomson inversion curves of pure fluids and mixtures . Mol. Simul. , 26 : 395 – 416 .
   Web of Science ®Google Scholar
• Möller , D , Oprzynski , J , Müller , A and Fischer , J . 1992 . Prediction of thermodynamic properties of fluid mixtures by molecular dynamics simulations: methane–ethane . Mol. Phys. , 75 : 363
   Web of Science ®Google Scholar
• Neubauer , B , Tavitian , B , Boutin , A and Ungerer , P . 1999 . Molecular simulations on volumetric properties of natural gas . Fluid Phase Equilibria , 161 : 45 – 62 .
   Web of Science ®Google Scholar
• Errington , JR and Panagiotopoulos , AZ . 1998 . Phase equilibria of the modified Buckingham exp-6 potential from Hamiltonian scaling grand canonical Monte Carlo . J. Chem. Phys. , 109 : 1093
   Web of Science ®Google Scholar
• Kristof , T and Liszi , J . 1997 . Effective Intermolecular potential for fluid hydrogen sulfide . J. Phys. Chem. B , 101 : 5480 – 5483 .
   Web of Science ®Google Scholar
• Goodwin RD 1983 Hydrogen Sulfide Provisional Thermophysical Properties from 188 to 700 K at Pressure to 75 MPa National Bureau of Standards Boulder, CO
   Google Scholar
• Jorgensen , WL , Chandrasekhar , J and Madura , JD . 1983 . Comparison of simple potential functions for simulating liquid water . J. Chem. Phys. , 79 : 926 – 935 .
   Web of Science ®Google Scholar
• Pablo , JJD and Prausnitz , JM . 1989 . Phase equilibria for fluid mixtures from Monte Carlo simulation . Fluid Phase Equilibria , 53 : 177
   Google Scholar
• Jedlovszky , P and Vallauri , R . 2001 . Thermodynamic and structural properties of liquid water around the temperature of maximum density in a wide range of pressures: a computer simulation study with a polarizable potential model . J. Chem. Phys. , 115 : 3750
   Web of Science ®Google Scholar
• Kiyohara , K , Gubbins , KE and Panagiotopoulos , AZ . 1998 . Phase coexistence properties of polarizable water models . Mol. Phys. , 94 : 803
   Web of Science ®Google Scholar
• Guillot , B and Guissani , T . 2001 . How to build a better pair potential for water . J. Chem. Phys. , 114 : 6720
   Web of Science ®Google Scholar
• Vorholz , J , Harismiadis , VI , Rumpf , B , Panagiotopoulos , AZ and Maurer , G . 2000 . Vapor + liquid equilibrium of water, carbon dioxide, and the binary system, water + carbon dioxide, from molecular simulation . Fluid Phase Equilibria , 170 : 203
   Web of Science ®Google Scholar
• Lisal , M , Smith , WR and Nezbeda , I . 2001 . Accurate vapour–liquid equilibrium calculations for complex systems using the reaction Gibbs ensemble Monte Carlo method . Fluid Phase Equilibria , 181 : 127
   Web of Science ®Google Scholar
• Lisal , M , Kolafa , J and Nezbeda , I . 2002 . An examination of the five-site potential (TIP5P) for water . J. Chem. Phys. , 117 : 8892
   Web of Science ®Google Scholar
• Harris , JG and Yung , KH . 1995 . Carbon dioxide's liquid–vapor coexistence curve and critical properties as predicted by a simple molecular model . J. Phys. Chem. , 99 : 12021 – 12024 .
   Web of Science ®Google Scholar
• Vrabec , J , Stoll , J and Hasse , H . 2001 . A set of molecular models for symmetric quadrupolar fluids . J. Phys. Chem. B , 105 : 12126 – 12133 .
   Web of Science ®Google Scholar
• Graham , C , Imrie , DA and Raab , RE . 1998 . Measurement of the electric quadrupole moments of CO2, 2, 3 . Mol. Phys. , 93 : 49 – 56 .
   Web of Science ®Google Scholar
• Delhommelle , J , Boutin , A and Fuchs , AH . 1999 . Molecular simulation of vapour–liquid coexistence curves for hydrogen sulfide–alkane and carbon dioxide–alkane mixtures . Mol. Sun. , 22 : 351
   Web of Science ®Google Scholar
• Bourasseau , E , Haboudou , M , Boutin , A , Fuchs , AH and Ungerer , P . 2003 . New optimization method for intermolecular potentials—Optimization of a new anisotropic united atoms potential for olefins—Prediction of equilibrium properties . J. Chem. Phys. , 118 : 3020
   Web of Science ®Google Scholar
• Lide DR 1992 Handbook of Chemistry and Physics CRC Press Boca Raton, FL
   Google Scholar
• Peng , DY and Robinson , DB . 1976 . A new two-constant equation of state . Ind. Chem. Eng. Fundam. , 15 : 59 – 64 .
   Web of Science ®Google Scholar
• Dhima , A , de Hemptinne , JC and Moracchini , G . 1998 . Solubility of light hydrocathons and their mixtures in pure water under high pressure . Fluid Phase Equilibria , 145 : 129 – 150 .
   Web of Science ®Google Scholar
• Soave , G . 1972 . Equilibrium constants from a modified Redlich–Kwong equation of state . Chem. Eng. Sci. , 27 : 1197 – 1203 .
   Web of Science ®Google Scholar
• Huron , MJ and Vidal , J . 1979 . New mixing rules in simple equations of state for representing vapor–liquid equilibria of strongly non-ideal mixtures . Fluid Phase Equilibria , 1 : 247 – 265 .
   Google Scholar
• Kellermann SJ Stouffer CE Eubank PT Holste JC Hall KR Gammon BB Marsh KN 1995 Thermodynamic properties of CO_{2, 2}S mixtures, RR-141 Gas Processors Association Tulsa
   Google Scholar
• Soave , G . 1995 . A noncubic equation of state for the treatment of hydrocarbon fluids at reservoir conditions . Ind. Eng. Chem. Res. , 34 : 3981
   Google Scholar
• Gray CG Gubbins KE 1984 Theory of Molecular Fluids Oxford Science Oxford
   Google Scholar
• Nieto-Draghi , C , Avalos , JB and Rousseau , B . 2003 . Dynamic and structural behavior of different rigid nonpolarizable models of water . J. Chem. Phys. , 118 : 7954 – 7964 .
   Web of Science ®Google Scholar
• Angus S Armstrong B Reuck KMD Altunin VV Gadetskii OG Chapela GA Rowlinson JS 1973 International Thermodynamic Tables of the Fluid State—Carbon dioxide Pergamon Oxford
   Google Scholar