Molecular thermodynamic model of multicomponent chainlike fluid mixtures based on a lattice model

Industrial and Engineering Chemistry Research

Volumn 47, Issue 23, 2008, Pages 9678-9686

  Xin, Qin ^a   Peng, Changjun ^a   Liu, Honglai ^a   Hu, Ying ^a  

^a EAST CHINA UNIVERSITY OF SCIENCE AND TECHNOLOGY   (China)

Author keywords

[No Author keywords available]

Indexed keywords

BINARY MIXTURES; CRYSTAL LATTICES; IONIC LIQUIDS; IONIZATION OF LIQUIDS; LIQUIDS; MIXTURES; MONOMERS; MONTE CARLO METHODS; PHASE EQUILIBRIA; PHOTORESISTS; POLYMER BLENDS; POLYMER SOLUTIONS; POLYMERS; THERMODYNAMIC PROPERTIES; THERMODYNAMICS;

ATHERMAL; BINARY POLYMER BLENDS; BINARY SYSTEMS; COEXISTENCE CURVES; FLUID MIXTURES; GUGGENHEIM; HELMHOLTZ FUNCTIONS; LATTICE MODELS; LIQUID-LIQUID EQUILIBRIUMS; LOWER CRITICAL SOLUTION TEMPERATURES; MODEL PARAMETERS; MONTE CARLO SIMULATIONS; POLYMER CHAINS; TERNARY MIXTURES; THERMODYNAMIC MODELS; UPPER CRITICAL SOLUTION TEMPERATURES;

FLUIDS;

EID: 57949101298     PISSN: 08885885     EISSN: None     Source Type: Journal    
DOI: 10.1021/ie800924r     Document Type: Article

References (47)

1. Treybal, R. E. Liquid Extraction, 2nd ed.; McGraw-Hill: New York, 1963.
2. Sariban, A.; Binder, K. Critical properties of the Flory-Huggins lattice model of polymer mixtures. J. Chem. Phys. 1987, 86, 5859-5873.
3. Deutsch, H. P.; Binder, K. Critical Behavior and Crossover Scaling in Symmetric Polymer Mixtures: A Monte Carlo Investigation. Macromolecules 1992, 25, 6214-6230.
4. Müller, M.; Binder, K. Computer Simulation of Asymmetric Polymer Mixtures. Macromolecules 1995, 28, 1825-1834.
5. Houdayer, J.; Müller, M. Phase Diagram of Random Copolymer Melts: A Computer Simulation Study. Macromolecules 2004, 37, 4283-4295.
6. Liang, H. J.; He, X. H.; Jiang, W.; Jiang, B. Z. Monte Carlo simulation of phase separation of A/B/A-B ternary mixtures. Macromol. Theory Simul 1999, 8, 173-178.
7. Jiang, J. W.; Yan, Q. L.; Liu, H. L.; Hu, Y. Monte Carlo Simulations of Liquid-Liquid Equilibria for Ternary Chain Molecule Systems on a Lattice. Macromolecules 1997, 30, 8459-8462.
8. Flory, P. J. Thermodynamics of high polymer solutions. J. Chem. Phys. 1942, 10, 51-61.
9. Flory, P. J. Statistical Thermodynamics of Liquid Mixtures. J. Am. Chem. Soc. 1965, 87, 1833-1838.
10. Huggins, M. L. Some Properties of Solutions of Long-Chain Compounds. J. Phys. Chem. 1942, 46, 151-158.
11. Freed, K. F. New lattice model for interacting, avoiding polymers with controlled length distribution. J. Phys. A: Math. Gen. 1985, 18, 871-887.
12. Hu, Y.; Lambert, S. M.; Soane, D. S.; Prausnitz, J. M. Double-Lattice Model for Binary Polymer Solutions. Macromolecules 1991, 24, 4356-4363.
13. Hu, Y.; Liu, H. L.; Soane, D. S.; Prausnitz, J. M. Binary liquid-liquid equilibria from a double-lattice model. Fluid Phase Equilib. 1991, 67, 65-86.
14. Kambour, R. P.; Bendler, J. T.; Bopp, R. C. Phase Behavior of Polystyrene, Poly(2,6-dimediyl-l,4-phenylene oxide), and Their Brominated Derivatives. Macromolecules 1983, 16, 753-757.
15. ten Brinke, G.; Karasz, F. E.; MacKnight, W. J. Phase Behavior in Copolymer Blends: Poly(2,6-dimethyl-1,4-phenylene oxide) and HalogenSubstituted Styrene Copolymers. Macromolecules 1983, 16, 1827-1832.
16. Hino, T.; Lambert, S. M.; Soane, D. S.; Prausnitz, J. M. Miscibilities in binary copolymer systems. Polymer 1993, 34, 4756-4761.
17. Dudowicz, J.; Freed, K. F. Molecular Influences on Miscibility Patterns in Random Copolymer/Homopolymer Binary Blends. Macromolecules 1998, 31, 5094-5104.
18. Buta, D.; Freed, K. F.; Szleifer, I. Monte Carlo test of the lattice cluster theory: Thermodynamic properties of binary polymer blends. J. Chem. Phys. 2001, 114, 1424-1434.
19. Dudowicz, J.; Freed, K. F.; Douglas, J. F. New patterns of polymer blend miscibility associated with monomer shape and size asymmetry. J. Chem. Phys. 2002, 116, 9983-9996.
20. Yan, Q. L.; Jiang, J. W.; Liu, H. L.; Hu, Y. Phase equilibria for chain molecule systems from Monte Carlo simulations. J. Chem. Ind. Eng. (In Chinese) 1995, 46, 517-523.
21. Jiang, J. W.; Yan, Q. L.; Liu, H. L.; Hu, Y. Computer simulation of liquid-liquid equilibria for ternary chain molecules. J. Chem. Ind. Eng. (In Chinese) 1996, 47, 637-641.
22. Yang, J. Y.; Peng, C. J.; Liu, H. I.; Hu, Y. Monte Carlo Simulations and Theoretical Calculations of Liquid-Liquid Equilibria for Ternary Chain Molecule Systems. J. Chem Eng. Chin. Univ. 2006, 20, 673-678 (in Chinese).
23. Chang, B. H.; Ryu, K. O.; Bae, Y. C. Chain length dependence of liquid-liquid equilibria of binary polymer solutions. Polymer 1998, 39, 1735-1739.
24. Chang, B. H.; Bae, Y. C. Molecular thermodynamics approach for liquid-liquid equilibria of the symmetric polymer blend systems. Chem Eng. Sci. 2003, 58, 2931-2936.
25. Müller, M. Miscibility behavior and single chain properties in polymer blends: A bond fluctuation model study. Macromol. Theory Simul. 1999, 8, 343-374.
26. Panagiotopolous, A. Z.; Quirke, N.; Stapleton, M.; Tildesley, D. J. Phase equilibria by simulation in the Gibbs ensemble Alternative derivation, generalization and application to mixture and membrane equilibria. Mol. Phys. 1988, 63, 527-545.
27. Chang, B. H.; Bae, Y. C. Phase Behaviors of Symmetric Polymer Blend Systems. J. Polym. Sci. B: Polym. Phys. 2004, 42, 1532-1538.
28. Ryu, J. H.; Gujrati, P. D. Lattice theory of a multicomponent mixture of monodisperse polymers of fixed architectures. J. Chem. Phys. 1997, 107, 3954-3966.
29. Yang, J. Y.; Xin, Q.; Sun, L.; Liu, H. L.; Hu, Y.; Jiang, J. W. A new molecular thermodynamic model for multicomponent Ising lattice. J. Chem. Phys. 2006, 125, 164506.
30. Cummings, P. T.; Stell, G. Statistical mechanical models of chemical reactions. II. Analytic solution of the Percus-Yevick approximation for a model of homogeneous association. Mol. Phys. 1985, 55, 33-48.
31. Stell, G.; Zhou, Y. Chemical association in simple models of molecular and ionic fluids. J. Chem. Phys. 1989, 91, 3618-3623.
32. Zhou, Y.; Stell, G. Chemical association in simple models of molecular and ionic fluids. II. Thermodynamic properties. J. Chem. Phys. 1992, 96, 1504-1506.
33. Liu, R L.; Yang, J. Y.; Xin, Q.; Hu, Y. Molecular thermodynarnics of mixed-solvent polymer solutions. Fluid Phase Equilib. 2007, 261, 281-285.
34. Xin, Q.; Peng, C.; Liu, H.; Hu, Y. A Molecular Thermodynamic Model for Binary Lattice Random Copolymer Solutions. Fluid Phase Equilib. 2008, 267, 163-171.
35. Guggenheim, E. A. Mixtures; Oxford University Press: Oxford, U.K., 1952.
36. Yang, J. Y.; Yan, Q. L.; Liu, H. L.; Hu, Y. A molecular thermodynamic model for binary lattice polymer solutions. Polymer 2006, 47, 5187-5195.
37. Francis, A. W. Ternary Systems with Three Separate Binodal Curves. Ind. Eng. Chem 1956, 60, 20-27.
38. Johnson, G. C.; Francis, A. W. Ternary Liquid System, Benzene-Heptane-Diethylene Glycol. Ind. Eng. Chem 1954, 46, 1662-1668.
39. Lachwa, J.; Szydlowski, J.; Najdanovic-Visak, V.; Rebelo, L. P. N.; Seddon, K. R.; da Ponte, M. N.; Esperança, J.M.S.S.; Guedes, H. J. R. Evidence for Lower Critical Solution Behavior in Ionic Liquid Solutions. J. Am. Chem. Soc. 2005, 127, 6542-6543.
40. Lou, P.; Kang, S.; Ko, K. C.; Lee, J. Y. Solubility of Small Molecule in Ionic Liquids: A Model Study on the Ionic Size Effect. J. Phys. Chem. B 2007, 111, 13047-13051.
41. Arce, A.; Earle, M. J.; Katdare, S. P.; Rodríguez, H.; Seddon, K. R. Phase equilibria of mixtures of mutually immiscible ionic liquids. Fluid Phase Equilib. 2007, 261, 421-431.
42. Yang, J.; Peng, C.; Liu, H.; Hu, Y. Calculation of Vapor-Liquid and Liquid-Liquid Phase Equilibria for Systems Containing Ionic Liquids Using a Lattice Model. Ind. Eng. Chem. Res. 2006, 45, 6811-6817.
43. Rostami, S.; Walsh, D. J. Simulation of Upper and Lower Critical Phase Diagrams for Polymer Mixtures at Various Pressures. Macromolecules 1985, 18, 1228-1235.
44. Lin, J. L.; Roe, R. J. DSC study of miscibility of polystyrene and poly(a-methylstyrene). Polymer 1988, 29, 1227-1232.
45. Takahashi, H.; Kyu, T.; Tran-Cong, Q.; Yano, O.; Soen, T. Phase separation in mixtures of poly(ethylene glycol monomethylether)and poly(propylene glycol) oligomers. J. Polym. Sci. B: Polym. Phys. 1991, 29, 1419-1425.
46. Walsh, D. J.; Dee, G. T.; Halary, J. L.; Ubiche, J. M.; Millequant, M.; Lesec, J.; Monnerie, L. Application of Equation of State Theories to Narrow Molecular Weight Distribution Mixtures of Polystyrene and Poly(vinylmethyl ether). Macromolecules 1989, 22, 3395-3399.
47. Bae, Y. C.; Shim, J. J.; Soane, D. S.; Prausnitz, J. M. Representation of Vapor-Liquid and Liquid-Liquid Equilibria for Binary Systems Containing Polymers: Applicability of an Extended Flory-Huggins Equation. J. Appl. Polym Sci. 1993, 47, 1193-1206.