Prediction of the bubble point pressure for the binary mixture of ethanol and 1,1,1,2,3,3,3-heptafluoropropane from Gibbs ensemble Monte Carlo simulations using the TraPPE force field

Fluid Phase Equilibria

Volumn 260, Issue 2, 2007, Pages 199-211

  Rai, Neeraj ^a   Rafferty, Jake L ^a   Maiti, Amitesh ^b   Ilja Siepmann, J ^a  

^a UNIVERSITY OF MINNESOTA   (United States)

^b Materials   (United States)

Author keywords

Ethanol; Hydrofluorocarbons; Monte Carlo simulations; Vapor liquid equilibria

Indexed keywords

COMPUTER SIMULATION; ETHANOL; GIBBS FREE ENERGY; HYDROGEN BONDS; MOLECULAR STRUCTURE; THERMAL EFFECTS;

BUBBLE POINT PRESSURE; HEPTAFLUOROPROPANE; HYDROFLUOROCARBONS;

BINARY MIXTURES;

BINARY MIXTURES; COMPUTER SIMULATION; ETHANOL; GIBBS FREE ENERGY; HYDROGEN BONDS; MOLECULAR STRUCTURE; THERMAL EFFECTS;

EID: 35148826951     PISSN: 03783812     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.fluid.2007.06.034     Document Type: Article

References (56)

1. Blondino F.E., and Byron P.R. Drug Develop. Ind. Pharm. 24 (1998) 935-945
2. Meier M., Fischer F.X., Keller M., and Halfmann H.J. Pharm. Ind. 58 (1996) 78-82
3. Pischtiak A.H. Chim. OGGI-Chem. Today 20 (2002) 14
4. United States Patent number 5,064,559.
5. L. Zhang, J.I. Siepmann, Langmuir (2007), in preparation.
6. Martin M.G., and Siepmann J.I. J. Chem. Phys. 102 (1998) 2569-2577
7. Martin M.G., and Siepmann J.I. J. Phys. Chem. B 103 (1999) 4508-4517
8. Chen B., and Siepmann J.I. J. Phys. Chem. B 103 (1999) 5370-5379
9. Wick C.D., Martin M.G., and Siepmann J.I. J. Phys. Chem. B 104 (2000) 8008-8016
10. Chen B., Potoff J.J., and Siepmann J.I. J. Phys. Chem. B 105 (2001) 3093-3104
11. Potoff J.J., and Siepmann J.I. AIChE J. 47 (2001) 1676-1682
12. Stubbs J.M., Potoff J.J., and Siepmann J.I. J. Phys. Chem. B 108 (2004) 17596-17605
13. Wick C.D., Stubbs J.M., Rai N., and Siepmann J.I. J. Phys. Chem. B 109 (2005) 18974-18982
14. Lubna N., Kamath G., Potoff J.J., Rai N., and Siepmann J.I. J. Phys. Chem. B 109 (2005) 24100-24107
15. N. Rai, J.I. Siepmann, J. Phys. Chem. B 111 (2007), doi:10.1016/jp073586l.
16. J.I. Siepmann, Challenges in the development of transferable force fields for phase equilibria calculations, in: J.C. Rainwater, D.G. Friend, H.H.J.M. Hanley, A.H. Harvey, C.D. Holcomb, A. Laesecke, J. Magee, C. Muzny (Eds.), Forum 2000: Fluid Properties for New Technologoies, Connecting Virtual Design with Physical Reality, NIST Special Publications 975, NIST, Boulder, 2001, pp. 110-112.
17. Lorentz H.A. Ann. Phys. 12 (1881) 127
18. Berthelot D.C.R. Hebd. Seanc. Acad. Sci. Paris 126 (1898) 1703
19. Mundy C.J., Siepmann J.I., and Klein M.L. J. Chem. Phys. 102 (1995) 3376-3380
20. Siepmann J.I., Karaborni S., and Smit B. Nature 365 (1993) 330-332
21. Jorgensen W.L. J. Phys. Chem. 90 (1986) 1276-1284
22. van der Ploeg P., and Berendsen H.J.C. J. Chem. Phys. 76 (1982) 3271-3276
23. Watkins E.K., and Jorgensen W.L. J. Phys. Chem. A 105 (2001) 4118-4125
24. Cornell W.D., Cieplak P., Bayly C.I., Gould I.R., K.M. Merz J., Ferguson D.M., Spellmeyer D.C., Fox T., Caldwell J.W., and Kollman P.A. J. Am. Chem. Soc. 117 (1995) 5179-5197
25. Chen B., and Siepmann J.I. J. Phys. Chem. B 110 (2006) 3555-3563
26. Chen B., Siepmann J.I., and Klein M.L. J. Am. Chem. Soc. 124 (2002) 12232-12237
27. Chen B., Siepmann J.I., and Klein M.L. J. Am. Chem. Soc. 125 (2003) 3113-3118
28. Zhang L., and Siepmann J.I. Theor. Chem. Acc. 115 (2006) 391-397
29. Zhang L., Rafferty J.L., Siepmann J.I., Chen B., and Schure M.R. J. Chromatogr. A 1126 (2006) 219-231
30. Rafferty J.L., Zhang L., Siepmann J.I., Chen B., and Schure M.R. Anal. Chem. 79 (2007) 6551-6558
31. M.J. Frisch, G.W. Trucks, H.B. Schlegel, G.E. Scuseria, M.A. Robb, J.R. Cheeseman, J.A. Montgomery, Jr., T. Vreven, K.N. Kudin, J.C. Burant, J.M. Millam, S.S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G.A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J.E. Knox, H.P. Hratchian, J.B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R.E. Stratmann, O. Yazyev, A.J. Austin, R. Cammi, C. Pomelli, J.W. Ochterski, P.Y. Ayala, K. Morokuma, G.A. Voth, P. Salvador, J.J. Dannenberg, V.G. Zakrzewski, S. Dapprich, A.D. Daniels, M.C. Strain, O. Farkas, D.K. Malick, A.D. Rabuck, K. Raghavachari, J.B. Foresman, J.V. Ortiz, Q. Cui, A.G. Baboul, S. Clifford, J. Cioslowski, B.B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R.L. Martin, D.J. Fox, T. Keith, M.A. Al-Laham, C.Y. Peng, A. Nanayakkara, M. Challacombe, P.M.W. Gill, B. Johnson, W. Chen, M.W. Wong, C. Gonzalez, J.A. Pople, Gaussian 03, Revision C.02.
32. Kelly C.P., Cramer C.J., and Truhlar D.G. J. Theor. Comput. Chem. 1 (2005) 1133-1152
33. A.C. Chamberlin, C.P. Kelly, J.D. Thompson, J.D. Xidos, J. Li, G.D. Hawkins, P.D. Winget, T. Zhu, D. Rinaldi, D.A. Liotard, C.J. Cramer, D.G. Truhlar, M.J. Frisch, MN-GSM, version 6.0, University of Minnesota, Minneapolis, MN, 2006.
34. E.W. Lemmon, M.O. McLinden, D.G. Friend, P.J. Linstrom, W.G. Mallard (Eds.), Thermophysical Properties of Fluid Systems, NIST Chemistry WebBook, NIST Standard Reference Database Number 69, National Institute of Standards and Technology, Gaithersburg, MD, June 2005, http://webbook.nist.gov.
35. Siepmann J.I., and Frenkel D. Mol. Phys. 75 (1992) 59-70
36. Panagiotopoulos A. Z. Mol. Phys. 61 (1987) 813-826
37. Panagiotopoulos A.Z., Quirke N., Stapleton M., and Tildesley D.J. Mol. Phys. 63 (1988) 527-545
38. Allen M.P., and Tildesley D.J. Computer Simulation of Liquids (1987), Clarendon Press, Oxford
39. Frenkel D., and Smit B. Understanding Molecular Simulation: From Algorithms to Applications (1996), Academic Press, San Diego
40. Rowlinson J.S., and Widom B. Molecular Theory of Capillarity (1989), Oxford University Press, New York
41. Rowlinson J.S., and Swinton F.L. Liquids and Liquid Mixtures (1982), Butterworth, London
42. Atkins P.W. Physical Chemistry (2002), Oxford University Press
43. Eckert F., and Klamt A. COSMOTHERM, Version C2.1, Release 01.05 (2005), COSMOlogic GmbH & Co. KG, Germany
44. Klamt A. COSMO-RS: From Quantum Chemistry to Fluid Phase Thermodynamics and Drug Design (2005), Elsevier, Amsterdam
45. Klamt A. J. Phys. Chem. 99 (1995) 2224-2235
46. Klamt A., and Eckert F. AIChE J. 48 (2002) 369-385
47. A. Klamt, private communication.
48. Klamt A., and Eckert F. Fluid Phase Equilibr. 260 (2007) 183-189
49. Klamt A., and Eckert F. Fluid Phase Equilibr. 217 (2004) 53-57
50. Naim A.B. Statistical Thermodynamics for Chemists and Biochemists (1992), Plenum Press, New York
51. Martin M.G., and Siepmann J.I. Theor. Chem. Acc. 99 (1998) 347-350
52. Wick C.D., Siepmann J.I., and Schure M.R. J. Phys. Chem. B 107 (2004) 10623-10627
53. Stubbs J.M., and Siepmann J.I. J. Phys. Chem. B 106 (2002) 3968-3978
54. Stubbs J.M., and Siepmann J.I. J. Chem. Phys. 121 (2004) 1525-1534
55. Stubbs J.M., and Siepmann J.I. J. Am. Chem. Soc. 127 (2005) 4722-4729
56. J.M. Stubbs, J.I. Siepmann, J. Phys. Chem. B (2007), in preparation.