Dossier: Petroleum Industry Applications of Thermodynamics
Open Access
Issue
Oil & Gas Science and Technology - Rev. IFP
Volume 61, Number 3, May-June 2006
Dossier: Petroleum Industry Applications of Thermodynamics
Page(s) 387 - 403
DOI https://doi.org/10.2516/ogst:2006040a
Published online 01 January 2007
  • McQuarrie, D.A. (1976) Statistical Mechanics, Harper and Collins, New York. [Google Scholar]
  • Allen, M.P. and Tildesley, D.J. (1987) Computer Simulation of Liquids, Oxford Science Publications, Oxford. [Google Scholar]
  • Frenkel, D. and Smit, B. (1996) Understanding Molecular Simulation, Academic Press, San Diego. [Google Scholar]
  • Allen, W. and Rowley, R.L. (1997) Predicting the Viscosity of Alkanes Using Nonequilibrium Molecular Dynamics: Evaluation of Intermolecular Potential Models. J. Chem. Phys., 106, 10273. [CrossRef] [Google Scholar]
  • Rowley, R.L. and Ely, J.F. (1992) Non-Equilibrium Molecular Dynamics Simulations of Structured Molecules. II. Isomeric Effects on the Viscosity of Models for n-hexane, Cyclohexane and Benzene. Mol. Phys., 75, 713-730. [CrossRef] [Google Scholar]
  • Wang, B.Y. and Cummings, P.T. (1993) Non-Equilibrium Molecular Dynamics Calculation of the Shear Viscosity of Carbon Dioxide/Ethane Mixtures. Molecular Simulation, 10, 1-11. [CrossRef] [MathSciNet] [Google Scholar]
  • Fuchs, A.H. and Cheetham, A.K. (2001) Adsorption of Guest Molecules in Zeolitic Materials: Computational Aspects. J. Phys. Chem B, 105, 7375-7383. [CrossRef] [Google Scholar]
  • Panagiotopoulos, A.Z. (1987) Direct Determination of Phase Coexistence Properties of Fluids by Monte Carlo Simulation in a New Ensemble. Molecular Physics, 61, 813-826. [CrossRef] [Google Scholar]
  • Lagache, M.,Ungerer, P.,Boutin, A. and Fuchs, A.H. (2001) Prediction of Thermodynamic Derivative Properties of Fluids by Monte Carlo Simulation, Phys. Chem. Chem. Phys., 3, 4333-4339. [Google Scholar]
  • Lagache, M.,Ungerer, P. and 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. [CrossRef] [Google Scholar]
  • Jorgensen, W.L. and Madura, J.D. (1984) Optimized Intermolecular Potential Functions for Liquid Hydrocarbons. J. Am. Chem. Soc., 106, 6638. [Google Scholar]
  • Jorgensen, W.L.,Maxwell, D.S. and Tirado-Rives, J. (1996) Developing and Testing of the OPLS-AA Force Field on Conformational Energetics and Properties of Organic Liquids. J. Am. Chem. Soc., 118, 11225. [Google Scholar]
  • Sun, H. (1998) COMPASS: an Ab Initio Force-Field Optimized for Condensed Phase Applications - Overview with Details on Alkane and Benzene Compounds. J. Phys. Chem. B, 102, 7338-7364. [Google Scholar]
  • Smit, B., Karaborni, S. and Siepmann, J.I. (1995) Computer Simulation of Vapor-liquid Phase Equilibria of n-Alkanes. J. Chem. Phys., 102, 2126. [Google Scholar]
  • Martin, M.G. and Siepmann, J.I. (1998) Transferable Models for Phase Equilibria 1. United-atom Description of n-alkanes, J. Phys. Chem. B, 102, 2569. [CrossRef] [Google Scholar]
  • Nath, S.A.,Escobedo, F.A. and de Pablo, J.J. (1998) On the Simulation of Vapour-liquid Equilibria for Alkanes. J. Chem. Phys., 108, 9905. [CrossRef] [Google Scholar]
  • Toxvaerd, S. (1990) Molecular Dynamics Calculation of the Equation of State of Alkanes. J. Chem. Phys., 93, 4290. [Google Scholar]
  • Ungerer, P.,Beauvais, C.,Delhommelle, J.,Boutin, A.,Rousseau, B. and Fuchs, A.H. (2000) Optimization of the Anisotropic United Atoms Intermolecular Potential for n-Alkanes. J. Chem. Phys., 112, 5499-5510. [Google Scholar]
  • Toxvaerd, S. (1997) Equation of State for Alkanes II. J. Chem. Phys., 107, 5197. [Google Scholar]
  • Metropolis, N.,Rosenbluth, A.W.,Rosenbluth, M.N.,Teller, A.H. and Teller, E. (1953) Equation of State Calculations by Fast Computing Machines. J. Chem. Phys., 21, 1087. [NASA ADS] [CrossRef] [Google Scholar]
  • Cracknell, R.F.,Nicholson, D. and Parsonage, N.G. (1990) Rotational Insertion Bias: a Novel Method for Simulating Dense Phases of Structured Particles, with Particular Application to Water. Molecular Physics, 71, 931. [Google Scholar]
  • de Pablo, J.J.,Laso, M. and Suter, U.W. (1992) Estimation of the Chemical Potential of Chain Molecules by Simulation. J. Chem. Phys., 96, 6157. [CrossRef] [Google Scholar]
  • Macedonia, M.D. and Maginn, E.J. (1999) A Biased Grand Canonical Monte Carlo Method for Simulating Adsorption Using All-Atom and Branched United Atom Models. Molecular Physics, 96, 1375-1390. [Google Scholar]
  • Widom, B. (1963) Some Topics in the Theory of Fluids. J. Chem. Phys., 39, 2808-2812. [Google Scholar]
  • Ungerer, P., Tavitian, B. and Boutin, A. (2005) Applications of Molecular Simulation in the Oil and Gas Industry - Monte Carlo Methods. Editions Technip, Paris. [Google Scholar]
  • Yan, Q. and de Pablo, J.J. (1999) Hyper-Parallel Tempering Monte Carlo Application to the Lennard-Jones Fluid and the Restricted Primitive Model. J. Chem. Phys., 111, 9509. [CrossRef] [Google Scholar]
  • Dysthe, D.,Fuchs, A.H. and Rousseau, B. (1999) Fluid Transport Properties by Equilibrium Molecular Dynamics. I. Methodology at Extreme Fluid States. J. Chem. Phys., 110, 4047. [Google Scholar]
  • Dysthe, D.,Fuchs, A.H. and Rousseau, B. (1999) Fluid Transport Properties by Equilibrium Molecular Dynamics. II. Multicomponent Systems. J. Chem. Phys., 110, 4060. [Google Scholar]
  • Dysthe, D.,Fuchs, A.H. and Rousseau, B. (2000) Fluid Transport Properties by Equilibrium Molecular Dynamics. III. Evaluation of United Atom Interaction Potential Models for Pure Alkanes. J. Chem. Phys., 112, 7581. [Google Scholar]
  • Nosé, S. (1984) A Unified Formulation of the Constant Temperature Molecular Dynamics Methods. J. Chem. Phys., 81, 511. [NASA ADS] [CrossRef] [Google Scholar]
  • Hoover, W.G. (1985) Canonical Dynamics: Equilibrium Phase-Space Distributions. Phys. Rev. A, 31, 1695. [CrossRef] [PubMed] [Google Scholar]
  • Evans, D.J. and Morris, G.P. (1983) Isothermal-Isobaric Molecular Dynamics. Chem. Phys., 77, 63. [CrossRef] [Google Scholar]
  • Bourasseau, E.,Ungerer, P.,Boutin, A. and 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. [CrossRef] [Google Scholar]
  • Rowley, R.L., Wilding, W.V., Oscarson, J.L., Zundel, N.A., Marshall, T.L., Daubert, T.E. and Danner, R.P. (2002) DIPPR ® Data Compilation of Pure Compound Properties. Design Institute for Physical Properties, AIChE, New York. [Google Scholar]
  • Bourasseau, E.,Sawaya, T.,Mokbel, I.,Jose, J. and 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. [Google Scholar]
  • Kortekaas, W.G., Peters, C.J. and Arons, J.d.S. (1997) Joule-Thomson Expansion of High Pressure High Temperature Gas Condensates. Fluid Phase Equilibria, 139, 205. [Google Scholar]
  • Ungerer, P.,Wender, A.,Demoulin, G.,Bourasseau, E. and Mougin, P. (2004) Thermodynamic Properties of H2S-rich Systems by Monte Carlo Simulation. Molecular Simulation, 30, 631-648. [Google Scholar]
  • Nieto-Draghi, C.,Mackie, A.D. and Bonet-Avalos, J. (2005) Transport Coefficients and Dynamic Properties of Hydrogen Sulphide. J. Chem. Phys., 123, 014505. [CrossRef] [PubMed] [Google Scholar]
  • Kristof, T. and Liszi, J. (1997) Effective Intermolecular Potential for Fluid Hydrogen Sulfide. J. Phys. Chem. B, 101, 5480-5483. [CrossRef] [Google Scholar]
  • Leu, A.D.,Carroll, J.J. and Robinson, D.B. (1992) The Equilibrium Phase Properties of the Methanol-Hydrogen Sulfide Binary System. Fluid Phase Equilibria, 72, 163. [CrossRef] [Google Scholar]
  • Leeuwen, M.E.V. and Smit, B. (1995) Molecular Simulation of the Vapor-liquid Coexistence Curve of Methanol. J. Phys. Chem., 99, 1831. [CrossRef] [Google Scholar]
  • Lisal, M.,Smith, W.R. 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. [CrossRef] [Google Scholar]
  • Gillespie, P.C. and Wilson, G.M. (1982) Vapor-Liquid and Liquid-liquid Equilibria: Water-Methane, Water-Carbon Dioxide, Water-Hydrogen Sulfide, Water-n-Pentane, Water- Methane-n-Pentane. Gas Processors Association, Tulsa, Research Report RR 48. [Google Scholar]
  • Jorgensen, W.L.,Chandrasekhar, J. and Madura, J.D. (1983) Comparison of Simple Potential Functions for Simulating Liquid Water. J. Chem. Phys., 79, 926-935. [NASA ADS] [CrossRef] [Google Scholar]
  • Prausnitz, J.M., Lichtenthaler, R.N. and Azevedo, E.G.D. (1986) Molecular Thermodynamics of Fluid-Phase Equilibria. Prentice-Hall, Englewood Cliffs, New Jersey, USA. [Google Scholar]
  • Harris, J.G. and Yung, K.H. (1995) Carbon Dioxide's Liquid-Vapor Coexistence Curve and Critical Properties as Predicted by a Simple Molecular Model. J. Phys. Chem., 99, 12021-12024. [CrossRef] [Google Scholar]
  • Sato, Y., Fujiwara, K., Takikawa, T., Sumarno,Takishima, S. and Masuoka, H. (1999) Solubilities and Diffusion Coefficients of Carbon Dioxide and Nitrogen in Polypropylene, High-Density Polyethylene and Polystyrene under High Pressures and Temperatures. Fluid Phase Equilibria, 162, 261. [CrossRef] [Google Scholar]
  • Chaudhary, B.I. and Johns, A.I. (1998) Solubilities of Nitrogen, Isobutane and Carbon Dioxide in Polyethylene. Journal of Cellular Plastics, 34, 312. [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. Molecular Physics, 75, 363. [CrossRef] [Google Scholar]
  • Lisal, M.,Smith, W.R. and Nezbeda, I. (2000) Molecular Simulation of Multicomponent Reaction and Phase Equilibria in MTBE Ternary System. AIChE Journal, 46, 4. [CrossRef] [Google Scholar]
  • Bourasseau, E. (2003) Prédiction de propriétés d'équilibre de phases par simulation moléculaire - Développement d'algorithmes et optimisation de potentiels. PhD thesis, Université de Paris Sud, Orsay, France. [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, 5483-5491. [CrossRef] [Google Scholar]
  • Bourasseau, E.,Haboudou, M.,Boutin, A.,Fuchs, A.H. 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, 3020-3034. [CrossRef] [Google Scholar]
  • Contreras-Camacho, R.O.,Ungerer, P.,Boutin, A. and Mackie, A.D. (2004) Optimized Intermolecular Potential for Aromatic Hydrocarbons Based on Anisotropic United Atoms. I. Benzene. J. Phys. Chem. B, 108, 14109-14114. [CrossRef] [Google Scholar]
  • Contreras-Camacho, R.O.,Lachet, V.,Ahunbay, M.G.,Perez, J.,Ungerer, P.,Boutin, A. and Mackie, A.D. (2004) Optimized Intermolecular Potential for Aromatic Hydrocarbons Based on Anisotropic United Atoms. II. Alkylbenzenes and Styrene. J. Phys. Chem. B, 108, 14115-14123. [CrossRef] [Google Scholar]
  • Ahunbay, M.G.,Perez-Pellitero, J.,Contreras-Camacho, R. O.,Teuler, J.M.,Ungerer, P. and Mackie, A.D. (2005) Optimized Intermolecular Potential for Aromatic Hydrocarbons Based on Anisotropic United Atoms. III. Polyaromatics and Naphthenoaromatics. J. Phys. Chem. B, 109, 2970-2976. [CrossRef] [PubMed] [Google Scholar]
  • Reamer, H.H.,Sage, B.H. and Lacey, W.N. (1953) Phase Equilibria in Hydrocarbon Systems. Volumetric and Phase Behavior of n-Pentane - Hydrogen Sulfide System. Ind. Eng. Chem., 45, 1805-1809. [CrossRef] [Google Scholar]
  • Laugier, S. and Richon, D. (1995) Vapor-Liquid Equilibria for Hydrogen Sulfide + Hexane, + Cyclohexane, + Benzene, + Pentadecane, and (hexane + Pentadecane). J. Chem. Eng. Data, 40, 153-159. [CrossRef] [Google Scholar]

Current usage metrics show cumulative count of Article Views (full-text article views including HTML views, PDF and ePub downloads, according to the available data) and Abstracts Views on Vision4Press platform.

Data correspond to usage on the plateform after 2015. The current usage metrics is available 48-96 hours after online publication and is updated daily on week days.

Initial download of the metrics may take a while.