Vapor-liquid equilibria and interfacial tensions of associating fluids within a density functional theory

Industrial and Engineering Chemistry Research

Volumn 44, Issue 5, 2005, Pages 1120-1128

  Fu, Dong ^a   Wu, Jianzhong ^b  

^a NORTH CHINA ELECTRIC POWER UNIVERSITY   (China)

^b University of California Riverside   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

FLUID DYNAMICS; MOLECULAR WEIGHT; PHASE DIAGRAMS; PROBABILITY DENSITY FUNCTION;

ASSOCIATING FLUIDS; BULK PROPERTIES; MOLECULAR PARAMETERS; VAPOR-LIQUID EQUILIBRIA;

SURFACE TENSION;

ALKANOL; WATER;

INTERFACE; MATHEMATICAL ANALYSIS; MODEL; SURFACE TENSION; VAPOR-LIQUID EQUILIBRIUM;

ARTICLE; DENSITY FUNCTIONAL THEORY; LIQUID; MATHEMATICAL ANALYSIS; MOLECULAR DYNAMICS; MOLECULAR WEIGHT; PHASE TRANSITION; SURFACE TENSION; TEMPERATURE; VAPOR;

EID: 14344265647     PISSN: 08885885     EISSN: None     Source Type: Journal    
DOI: 10.1021/ie049788a     Document Type: Article

References (53)

1. Krantz, W. B., Wasan, D. T., Jain, R. K., Eds. Thin Liquid Film Phenomena; American Institute of Chemical Engineers: New York, 1986.
2. Wasan, D. T.; Payatakes, A. Interfacial Phenomena in Enhanced Oil Recovery; American Institute of Chemical Engineers: New York, 1982.
3. Wasan, D. T.; Ginn, M. E.; Shah, D. O. Surfactants in Chemical/Process Engineering; Marcel Dekker: New York, 1988.
4. Edwards, D. A.; Brenner, H., Wasan, D. T. Interfacial Transport Processes and Rheology; Butterworth-Heinemann: Boston, 1991.
5. Adamson, A. W.; Gast, A. P. Physical Chemistry of Surfaces; Wiley: New York, 1997.
6. Hiemenz, P. C.; Rajagopalan, R. Principles of Colloid and Surface Chemistry; Marcel Dekker: New York, 1997.
7. Nicholson, D.; Parsonage, N. G. Computer Simulation and the Statistical Mechanics of Adsorption; Academic Press: London 1982.
8. Davis, H. T. Statistical Mechanics of Phases, Interfaces, and Thin Films; VCH: New York, 1996.
9. Hohenberg, P.; Kohn, W. Phys. Rev. 1964, 136, B864.
10. Evans, R. Density functionals in the theory of nonuniform fluids. In Fundamentals of Inhomogeneous Fluids; Henderson, D., Ed.; Marcel Dekker: New York, 1992; p 85.
11. Lowen, H. Density functional theory: From statics to dynamics. J. Phys.: Condens. Matter 2003, 15, V1.
12. Oxtoby, D. W. Density functional methods in the statistical mechanics of materials. Annu. Rev. Mater. Res. 2002, 32, 39.
13. Yu, Y. X.; Wu, J. Z. A fundamental-measure theory for inhomogeneous associating fluids. J. Chem. Phys. 2002, 116, 7094.
14. Yu, Y. X.; Wu, J. Z. Structures of hard sphere fluids from a modified fundamental measure theory. J. Chem. Phys. 2002, 117, 10156.
15. Yu, Y. X.; Wu, J. Z. Density functional theory for inhomogeneous mixtures of polymeric fluids. J. Chem. Phys. 2002, 117, 2368.
16. Yu, Y. X.; Wu, J. Z. A Modified Fundamental Measure Theory for Spherical Particles in Microchannels. J. Chem. Phys. 2003, 119, 2288.
17. Yu, Y. X.; Wu, J. Z.; Gao, G. H. Density Functional Theory for Spherical Electrical Double Layers and Zeta Potentials of Colloidal Particles in Restricted-Primitive-Model Electrolyte Solutions. J. Chem. Phys. 2004, 120, 7223.
18. Yu, Y.-X.; Wu, J. Extended test-particle method for predicting the inter- and intramolecular correlation functions of polymeric fluids. J. Chem. Phys. 2002, 118, 3835.
19. Tang, Y. P.; Wu, J. Z. A new density functional theory of uniform and inhomogeneous Lennard-Jones fluids from the energy route. J. Chem. Phys. 2003, 109, 7388.
20. Tang, Y. P.; Wu, J. Z. Modeling Inhomogeneous van der Waals Systems Using an Analytical Direct Correlation Function. Phys. Rev. E 2004, 70, 018407.
21. Li, Z. D.; Wu, J. Z. Microstructures and Thermodynamic Properties of Colloidal Dispersions Mimicking Macromolecular Crowding. Phys. Rev. E, manuscript accepted.
22. Chapman, W. G.; Jackson, G.; Gubbins, K. E. Phase equilibria of associating fluids: Chain molecules with multiple bonding sites. Mol. Phys. 1988, 65, 1057.
23. Chapman, W. G.; Gubbins, K. E.; Jackson, G.; Radosz, M. SAFT: Equation-of-State Solution Model for Associating Fluids. Fluid Phase Equilib. 1989, 52, 31.
24. Segura, C. J.; Chapman, W. G. Shukla, K. P. Associating fluids with four bonding sites against a hard wall: density functional theory. Mol. Phys. 1997, 90, 759.
25. Segura, C. J.; Vakarin, E. V.; Chapman, W. G.; Holovko, M. F. A comparison of density functional and integral equation theories vs Monte Carlo simulations for hard sphere associating fluids near a hard wall. J. Chem. Phys. 1998, 108, 4837.
26. Tripathi, S.; Chapman, W. G. Density-functional theory for polar fluids at functionalized surfaces. I. Fluid-wall association. J. Chem. Phys. 2003, 119, 12611.
27. Tripathi, S.; Chapman, W. G. A density functional approach to chemical reaction equilibria in confined systems: Application to dimerization. J. Chem. Phys. 2003, 118, 7993.
28. Pizio, O.; Reszko-Zygmunt, J.; Patrykiejew, A. Sokolowski, S. Microscopic structure and properties of an interface between coexisting phases of an associating fluid adsorbed in slitlike pores. J. Colloid Interface Sci. 2003, 260, 126.
29. Alejandre, J.; Duda, Y. Sokolowski, S. Computer modeling of the liquid-vapor interface of an associating Lennard-Jones fluid. J. Chem. Phys. 2003, 118, 329.
30. Malo, B. M.; Pizio, O.; Patrykiejew, A.; Sokolowski, S. Adsorption and phase transitions in a two-site associating Lennard-Jones fluid confined to energetically heterogeneous slit-like pores: Application of the density functional method. J. Phys.: Condens. Matter 2001, 13, 1361.
31. Pizio, O.; Patrykiejew, A.; Sokolowski, S. Evaluation of liquid-vapor density profiles for associating fluids in pores from density-functional theory. J. Chem. Phys. 2000, 113, 10761.
32. Huerta, A.; Pizio, O.; Bryk, P.; Sokolowski, S. Application of the density functional method to study phase transitions in an associating Lennard-Jones fluid adsorbed in energetically heterogeneous slit-like pores. Mol. Phys. 2000, 98, 1859.
33. Malo, B. M.; Bryk, P.; Duda, Y.; Pizio, O. Application of the density functional method to study adsorption and phase transitions in two-site associating, Lennard-Jones fluids in cylindrical pores. J. Phys.: Condens. Matter 2000, 12, 8785.
34. Patrykiejew, A.; Salamacha, L.; Sokolowski, S.; Pizio, O. Wetting behavior of associating binary mixtures at attractive walls: A lattice Monte Carlo study. Phys. Rev. E, 2003, 67.
35. Bucior, K.; Patrykiejew, A.; Sokolowski, S.; Pizio, O. Liquid-liquid interface in a binary mixture of associating fluids exhibiting a closed-loop immiscibility. Mol. Phys. 2003, 101, 2233.
36. Talanquer, V.; Oxtoby, D. W. Gas-liquid nucleation in associating fluids. J. Chem. Phys. 2000, 112, 851.
37. Talanquer, V.; Oxtoby, D. W. A density-functional approach to nucleation in micellar solutions. J. Chem. Phys. 2000, 113, 7013.
38. Fu, D.; Wu, J. A self-consistent approach for modeling the interfacial properties and phase diagrams of Yukawa, Lennard-Jones and square-well fluids, Mol. Phys., manuscript submitted.
39. Roth, R.; Evans, R.; Lang, A.; Kahl, G. Fundamental measure theory for hard-sphere mixtures revisited: The White Bear Version. J. Phys.: Condens. Matter 2002, 14, 12063.
40. Rosenfeld, Y. Free-energy model for the inhomogeneous hard-sphere fluid mixture and density-functional theory of freezing. Phys. Rev. Lett. 1989, 63, 980.
41. Carnahan, N. F.; Starling, K. E. Equation of state for nonattracting rigid spheres. J. Chem. Phys. 1969, 51, 635.
42. Duh, D. M.; MierYteran, L. An analytical equation of state for the hard-core Yukawa fluid. Mol. Phys. 1997, 90, 373.
43. Tang, Y. P.; Lu, B. C. Y. On the mean spherical approximation for the Lennard-Jones fluid. Fluid Phase Equilib. 2001, 190, 149.
44. Tang, Y. P. On the first-order mean spherical approximation. J. Chem. Phys. 2003, 118, 4140.
45. Ebner, C.; Saam, W. F.; Stroud, D. Density-functional theory of simple classical fluids. I. Surfaces. Phys. Rev. A: Gen. Phys. 1976, 14, 2264.
46. White, J. A.; Zhang, S. Renormalization Group Theory for Fluids. J. Chem. Phys. 1993, 99, 2012.
47. White, J. A.; Zhang, S. Renormalization Theory of Non-universal Thermal Properties of Fluids. J. Chem. Phys. 1995, 103, 1922.
48. Lue, L.; Prausnitz, J. M. Renormalization-group corrections to an approximate free-energy model for simple fluids near to and far from the critical region. J. Chem. Phys. 1998, 108, 5529.
49. Jiang, J. W.; Prausnitz, J. M. Equation of state for thermodynamic properties of chain fluids near-to and far-from the vapor-liquid critical region. J. Chem. Phys. 1999, 111, 5964.
50. Tang, Y. P. Outside and inside the critical region of the Lennard-Jones fluid. J. Chem. Phys. 1998, 109, 5935.
51. Fu, D.; Li, Y. G.; Wu, J. Effect of the range of attractive interactions on crystallization, metastable phase transition and percolation in colloidal disperions. Phys. Rev. E 2003, 68, 011403.
52. Beaton, C. F.; Hewitt, G. F. Physical Property Data for the Design Engineer; Hemisphere Publishing Corp.: New York, 1989.
53. Jasper, J. J. The surface tension of pure liquid compounds. J. Phys. Chem. Ref. Data 1972, 1, 841.