Molecular thermodynamics of adsorption using discrete-potential systems

Oil and Gas Science and Technology

Volumn 63, Issue 3, 2008, Pages 329-341

  Jimenez G ^a   Santillan S ^a   Avendano C ^a   Castro, M ^b   Gil Villegas, A ^a  

^a UNIVERSITY OF GUANAJUATO   (Mexico)

^b INSTITUTO MEXICANO DEL PETRÓLEO   (Mexico)

Author keywords

[No Author keywords available]

Indexed keywords

ADSORPTION; ADSORPTION ISOTHERMS; ATMOSPHERIC TEMPERATURE; CARBON DIOXIDE; DYNAMICS; PERTURBATION TECHNIQUES; PETROLEUM REFINERIES; THERMODYNAMICS; TWO DIMENSIONAL;

FLUID MODELING; MOLECULAR SIMULATIONS; MOLECULAR THERMODYNAMICS; OIL INDUSTRIES; POTENTIAL SYSTEMS; POTENTIAL THEORY (PT); SOLID SURFACES; STATISTICAL ASSOCIATING FLUID THEORY (SAFT); TWO-DIMENSIONAL (2D);

GAS ADSORPTION;

ADSORPTION; MOLECULAR ANALYSIS; OIL INDUSTRY; THERMODYNAMIC PROPERTY;

EID: 47949105599     PISSN: 12944475     EISSN: None     Source Type: Journal    
DOI: 10.2516/ogst:2008027     Document Type: Article

References (44)

1. Chapman W.G., Gubbins K.E., Jackson G., Radosz M. (1989) SAFT: Equation of State Solution Model for Associating Fluids, Fluid Phase Equilibr. 52, 31.
2. Chapman W.G., Gubbins K.E., Jackson G., Radosz M. (1990) New Reference Equation of State for Associating Liquids, Ind. Eng. Chem. Res. 29, 1709.
3. Wertheim M.S. (1984) Fluids with Highly Directional Attractive Forces, I. Statistical Thermodynamics, J. Stat. Phys. 35, 19.
4. Wertheim M.S. (1984) Fluids with Highly Directional Attractive Forces, II. Thermodynamic Perturbation Theory and Integral Equations, J. Stat. Phys. 35, 35.
5. Wertheim M.S. (1986) Fluids with Highly Directional Attractive Forces, III. Multiple Attraction Sites, J. Stat. Phys. 42, 459.
6. Wertheim M.S. (1986) Fluids with Highly Directional Attractive Forces, IV. Equilibrium Polimerization, J. Stat. Phys. 42, 477.
7. Wertheim M.S. (1986) Fluids of Dimerizing Hard Spheres, Fluid Mixtures of Hard Spheres and Dispheres, J. Chem. Phys. 85, 2929.
8. Wertheim M.S. (1987) Thermodynamic Perturbation Theory of Polimerization, J. Chem. Phys. 87, 7323.
9. Gloor G.J., Blas F.J., del Río E.M., de Miguel E., Jackson G. (2002) A SAFT-DFT approach for the vapour-liquid interface of associating fluids, Fluid Phase Equilibr. 194-197, 521.
10. Muller E.A., Gubbins K.E. (2001) Molecular-Based Equations of State for Associating Fluids: A Review of SAFT and related approaches, Ind. Eng. Chem. Res. 40, 2193.
11. Paricaud P., Galindo A., Jackson G. (2002) Recent Advances in the use of the SAFT approach in describing electrolytes, interfaces, liquid crystals and polymers, Fluid Phase Equilibr. 194-197, 87.
12. Chapela G.A., Scriven L.E., Davies H.T. (1989) Molecular Dynamics for Discontinuous potential. IV. Lennard-Jonesium, J. Chem. Phys. 91, 4307
13. Del Pino L., Benavides A.L., Gil-Villegas A. (2003) Gibbs Ensemble Simulation for a Confined Square-Well Fluid, Mol. Simulat. 29, 345.
14. Benavides A.L., del Pino L., Gil-Villegas A., Sastre F. (2006) Thermodynamic and Structure Properties of Confined Discrete-Potential Fluids, J. Chem. Phys. 125, 204715.
15. Benavides A.L., Gil-Villegas A. (1999) The Thermodynamics of Molecules with Discrete Potentials, Mol. Phys. 97, 1225.
16. Vidales A., Benavides A.L., Gil-Villegas A. (2001) Perturbation theory for mixtures of discrete potential fluids, Mol. Phys. 99, 703.
17. Benavides A.L., Gil-Villegas A. (2003) Modelling thermodynamic properties of fluids with discrete potentials, in Developments in Mathematical and Experimental Physics, Vol. B, p. 235, Kluwer Publishers.
18. Ortega-Rodríguez A. (2004) Thermodynamics of Asphaltene Precipitation in Petroleum Mixtures, Ph.D. Thesis, Universidad Nacional de México.
19. Cervantes L.A., Benavides A.L., del Río F. (2007) Theoretical Prediction of Multiple Fluid-Fluid Transitions in Monocomponent Fluids, J. Chem. Phys. 126, 084507.
20. Mejía-Rosales S.J., Gil-Villegas A., Ivlev B.I., Ruíz-García J. (2002) Computer simulations of confined colloidal systems at the air/water interface, J. Phys. Condens. Matter 14, 4795.
21. Mejía-Rosales S.J., Gil-Villegas A., Ivlev B.I., Ruíz-García J. (2006) Predicting the Phase Diagram of 2D Colloidal Systems with Long-Range Interactions, J. Phys. Chem. B 110, 22230.
22. Ruíz-García J., Ivlev B.I. (1998) Formation of Colloidal Clusters and Chains at the Air/Water Interface, Mol. Phys. 95, 371.
23. Sinanoglu O., Pitzer K.S. (1960) Interactions between Molecules Adsorbed on a Surface, J. Chem. Phys. 32, 1279.
24. Gil-Villegas A., Galindo A., Whitehead P.J., Mills S.J., Jackson G., Burgess A.N. (1997) Statistical Associating Fluid Theory for Chain Molecules with Attractive Potentials of Variable Range, J. Chem. Phys. 106, 4168.
25. Galindo A., Davies A.L., Gil-Villegas A., Jackson G. (1998) The Thermodynamics of Mixtures and the Corresponding Mixing Rules in the SAFT-VR Approach, Mol. Phys. 93, 241.
26. Del Rìo F., Gil-Villegas A. (1991) Monolayer Adsorption of the Square-Well Fluid of Variable Range, J. Phys. Chem. 95, 788.
27. Martínez A., Castro M., McCabe C., Gil-Villegas A. (2007) Predicting Adsorption Isotherms Using a Two-Dimensional Statistical Associating Fluid Theory, J. Chem. Phys. 126, 074707.
28. Barker J.A., Henderson D. (1967) Perturbation Theory and Equation of State for Fluids: The Square-Well Potential, J. Chem. Phys. 47, 2856.
29. Alder B.J., Young D.A., Mark M.A. (1972) Studies in Molecular Dynamics. X. Corrections to the Augmented van der Waals Theory for the Square Well Fluid, J. Chem. Phys. 56, 3013.
30. Panagiotopoulos A.Z. (1987) Adsorption and Capillary Condensation of Fluid in Cylindrical Pores by Monte Carlo Simulation in the Gibbs Ensemble, Mol. Phys. 62, 701.
31. Sudibandriyo M., Pan Z., Fitzgerald J.E., Robinson Jr. R.L., Gasem K.A.M. (2003) Adsorption of Methane, Nitrogen, Carbon Dioxide, and Their Binary Mixtures on Dry Activated Carbon at 318.2 K and Pressures up to 13.6 MPa, Langmuir 19, 5323.
32. Colina C.M., Galindo A., Blas F.J., Gubbins K.E. (2004) Phase Behavior of Carbon Dioxide Mixtures with n-Alkanes and N-Perfluoroalkanes, Fluid Phase Equilibr. 222-223, 77.
33. Morishige K. (1993) The structure of a monolayer film of carbon dioxide adsorbed on graphite, Mol. Phys. 78, 1203.
34. Gilgen R., Kleinrahm R., Wagner W. (1992) Supplementary measurements of the (pressure, density, temperature) relation of carbon dioxide in the homogeneous region at temperatures from 220 K to 360 K and pressures up to 13 MPa, J. Chem. Thermodyn. 24, 1243.
35. Benavides A.L., Guevara Y., Estrada-Alexanders A.F. (2000) A Theoretical Equation of State for Real Quadrupolar Fluids, J. Chem. Thermodyna. 32, 945.
36. Wu J., Prausnitz J.M., Firoozabadi A. (1998) Molecular Thermodynamic Framework for Asphaltene-Oil Equilibria, AIChE J. 44, 1188.
37. Wu J., Prausnitz J.M., Firoozabadi A. (2000) Molecular Thermodynamics of Asphaltene Precipitation in Reservoir Fluids, AIChE J. 46, 197.
38. Ortega-Rodríguez A., Cruz S.A., Gil-Villegas A., Guevara-Rodríguez F., Lira-Galeana C. (2003) Molecular View of the Asphaltene Aggregation Behavior in Asphaltene-Resin Mixtures, Energ. Fuel. 17, 1100.
39. Buenrostro-González E., Lira-Galeana C., Gil-Villegas A., Wu J. (2004) Asphaltene Precipitation in Crude Oils: Theory and Experiments, AIChE J. 50, 2552.
40. Gil-Villegas A., dei Río F., Benavides A.L. (1996) Deviations from Corresponding-States Behavior in the vapor-liquid equilibrium of the Square-Well Fluid, Fluid Phase Equilibr. 119, 97.
41. Docherty H., Galindo A. (2006) A Study of Wertheim's Thermodynamic Perturbation Theory (TPT1) for Associating Fluids with Dispersive Interactions: The Importance of the Assovciation Range, Mol. Phys. 104, 3551.
42. Piña E. (1983) A New Parametrization of the Rotation Matrix, Am. J. Phys. 51, 375.
43. Henderson D. (1975) A Simple Equation of State for Hard Disks, Mol. Phys. 30, 971.
44. Frenkel D., Smit B. (2002) Understanding Molecular Simulation, From Algorithms to Applications, Computational Science Series, Vol. 1, Academic Press.