Transferable Potentials for Phase Equilibria. 4. United-Atom description of linear and branched alkenes and alkylbenzenes

Journal of Physical Chemistry B

Volumn 104, Issue 33, 2000, Pages 8008-8016

  Wick, Collin D ^a   Martin, Marcus G ^a,b   Siepmann, J Ilja ^a  

^a UNIVERSITY OF MINNESOTA   (United States)

^b SANDIA NATIONAL LABORATORIES   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

BENZENE; BINARY MIXTURES; BUTENES; COMPUTATIONAL METHODS; COMPUTER SIMULATION; MOLECULAR STRUCTURE; MONTE CARLO METHODS; NAPHTHALENE; PHASE DIAGRAMS; PROPYLENE; TOLUENE; XYLENE;

ALKYLBENZENE; ETHENE; GIBBS ENSEMBLE; HEPTANE; HEXADIENE; LENNARD-JONES PARAMETERS; LENNARD-JONES POTENTIALS; LENNARD-JONES WELL DEPTH; OCTENE; PENTANE;

PHASE EQUILIBRIA;

EID: 0034710408     PISSN: 10895647     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp001044x     Document Type: Article

References (48)

1. Jorgensen, W. L.; Madura, J. D.; Swenson, C. J. J. Am. Chem. Soc. 1984, 106, 6638.
2. Jorgensen, W. L.; Severance, D. L. J. Am. Chem. Soc. 1990, 112, 4768.
3. Jorgensen, W. L.; Maxwell, D. S.; Tirado-Rives, J. J. Am. Chem. Soc. 1996, 118, 11225.
4. Siepmann, J. I.; Karaborni, S.; Smit, B. Nature 1993, 365, 330.
5. Martin, M. G.; Siepmann, J. I. J. Am. Chem. Soc. 1997, 119, 8921.
6. Spyriouni, T.; Economou, I. G.; Theodorou, D. N. J. Am. Chem. Soc. 1999, 121, 3407.
7. Dodd, L. R.; Theodorou, D. N. Adv. Polym. Sci. 1994, 116, 249.
8. Spyriouni, T.; Economou, I. G.; Theodorou, D. N. Phys. Rev. Lett. 1998, 80, 4466.
9. Martin, M. G.; Siepmann, J. I. J. Phys. Chem. B 1998, 102, 2569.
10. Martin, M. G.; Siepmann, J. I. J. Phys. Chem. B 1999, 103, 4508.
11. Chen, B.; Siepmann, J. I. J. Phys. Chem. B 1999, 103, 5370.
12. Amos, A. T.; Crispin, R. J. In Theoretical Chemistry: Advances and Perspectives; Eyring, H., Henderson, D., Eds.; Academic: New York, 1976; Vol. 2, pp 2.
13. Kaplan, I. G. Theory of Molecular Interactions (translation); Fraga, S., Klobukowski, M., Eds.; Elsevier Science Publishers: Amsterdam, 1986.
14. Chen, B.; Stubbs, J. M.; Potoff, J. J.; Siepmann, J. I. In preparation.
15. Lorentz, H. A. Ann. Phys. 1881, 12, 127.
16. Berthelot, D. C. r. hebd. Séanc. Acad. Sci., Paris 1898, 126, 1703.
17. Wood, W. W.; Parker, F. R. J. Chem. Phys. 1955, 27, 720.
18. Allen, M. P.; Tildesley, D. J. Computer Simulation of Liquids; Oxford University Press: Oxford, 1987.
19. Van der Ploeg, P.; Berendsen, A. J. Chem. Phys. 1978, 76, 3271.
20. Cornell, W. D.; Cieplak, P.; Bayly, C.; Gould, I. R.; Merz, K. M.; Ferguson, D. M.; Spellmeyer, D. C.; Fox, T.; Caldwell, J. W.; Kollman, P. A. J. Am. Chem. Soc. 1995, 117, 5179.
21. PC - Model for Windows, version 5.13; Serena Software.
22. Mooij, G. C. A. M.; Frenkel, D.; Smit, B. J. Phys.: Condens. Matter 1992, 4, L255.
23. Panagiotopoulos, A. Z. Mol. Phys. 1987, 61, 813.
24. Panagiotopoulos, A. Z.; Quirke, N.; Stapleton, M.; Tildesley, D. J. Mol. Phys. 1988, 63, 527.
25. Smit, B.; de Smedt, P.; Frenkel, D. Mol. Phys. 1989, 68, 931.
26. Siepmann, J. I. Mol. Phys. 1990, 70, 1145.
27. Siepmann, J. I.; Frenkel, D. Mol. Phys. 1992, 75, 59.
28. Frenkel, D.; Mooij, G. C. A. M.; Smit, B. J. Phys.: Condens. Matter 1992, 4, 3053.
29. de Pablo, J. J.; Laso, M.; Suter, U. W. J. Chem. Phys. 1992, 96, 2395.
30. Esselink, K.; Loyens, L. D. J. C.; Smit, B. Phys. Rev. E 1995, 51, 1560.
31. Mackie, A. D.; Tavitian, B.; Boutin, A.; Fuchs, A. H. Mol. Simul. 1997, 19, 1.
32. Vlugt, T. J. H.; Martin, M. G.; Smit, B.; Siepmann, J. I.; Krishna, R. Mol. Phys. 1998, 94, 727.
33. Rowlinson, J. S.; Widom, B. Molecular Theory of Capillarity; Oxford University Press: New York, 1989; p 261.
34. Rowlinson, J. S.; Widom, B. Liquids and Liquid Mixtures, 3rd ed.; Butterworth: London, 1982; pp 70-75.
35. Potoff, J. J.; Panagiotopoulos, A. Z. J. Chem. Phys. 1998, 109, 10914.
36. Errington, J. R.; Panagiotopoulos, A. Z. J. Phys. Chem. B 1999, 103, 6314.
37. Toxvaerd, S. J. Chem. Phys. 1990, 93, 4290.
38. Byrnes, J. M.; Sandler, S. I. J. Chem. Phys. 1984, 80, 881.
39. Errington, J. R.; Panagiotopoulos, A. Z. J. Chem. Phys. 1998, 109, 1093.
40. Panagiotopoulos, A. Z.; Errington, J. R. J. Chem. Phys. 1999, 111, 9731.
41. Smith, B. D.; Srivastava, R. Thermodynamic Data for Pure Compounds: Part A, Hydrocarbons and Ketones; Elsevier: Amsterdam, 1986.
42. Yaws, C. L. Thermodynamic and Physical Property Data; Gulf Publishing Company: Houston, 1992.
43. Lipkowitz, K. B.; Peterson, M. A. J. Comput. Chem. 1994, 14, 121.
44. Martin, M. G.; Chen, B.; Siepmann, J. I. J. Phys. Chem. B 2000, 104, 2415.
45. Sandler, S. I. Chemical and Engineering Thermodynamics 2nd ed.; Wiley: New York, 1989.
46. Lisal, M.; Smith, W. R.; Nezbeda, I. J. Phys. Chem. B 1999, 103, 10496.
47. Chen, B.; Xing, J.; Siepmann, J. I. J. Phys. Chem. B 2000, 104, 2391.
48. Knapp, H.; Doring, R.; Oellrich, L.; Prausnitz, J. M. Vapor - Liquid Equilibria for Mixtures of Low Boiling Substances; Schon and Wetzel: Frankfurt/Main, 1982.