Intermolecular potentials and vapor-liquid phase equilibria of perfluorinated alkanes

Fluid Phase Equilibria

Volumn 146, Issue 1-2, 1998, Pages 51-61

  Cui, S T ^a,b   Siepmann, J I ^c   Cochran, H D ^a,b   Cummings, P T ^a,b  

^a University of Tennessee   (United States)

^b OAK RIDGE NATIONAL LABORATORY   (United States)

^c University of Minnesota   (United States)

Author keywords

Critical point; Gibbs ensemble monte carlo; Molecular simulation; Perfluoroalkane; Vapor liquid phase equilibria

Indexed keywords

COMPUTER SIMULATION; DENSITY (SPECIFIC GRAVITY); MATHEMATICAL MODELS; MOLECULAR DYNAMICS; MONTE CARLO METHODS; PARAFFINS; TEMPERATURE;

CRITICAL DENSITY; CRITICAL POINT; CRITICAL TEMPERATURE; GIBBS ENSEMBLE MONTE CARLO; INTERMOLECULAR POTENTIALS; PERFLUORINATED ALKANE; VAPOR LIQUID PHASE EQUILIBRIA;

PHASE EQUILIBRIA;

EID: 0032075712     PISSN: 03783812     EISSN: None     Source Type: Journal    
DOI: 10.1016/s0378-3812(98)00216-7     Document Type: Article

References (33)

1. U. Röthiisberger, K. Laasonen, M.L. Klein, The torsional potential of perfluoro n-alkanes: a density functional study, J. Chem. Phys. 104 (1996) 3692-3700.
2. V. Vandana, D.J. Rosenthal, A.S. Teja, The critical properties of perfluoro n-alkanes, Fluid Phase Equilibria 99 (1994) 209-218.
3. E.J. Beckman, Carbon dioxide extraction of biomolecules, Science 272 (1996) 613-614.
4. J.M. DeSimone, E.E. Maury, Y.Z. Menceloglu, J.B. McClain, T.J. Romack, J.R. Combes, Dispersion polymerizations in supercritical carbon dioxide, Science 265 (1994) 356-359.
5. K.P. Johnston, K.L. Harrison, M.J. Clarke, S.M. Howdle, M.P. Heitz, E.V. Bright, C. Carlier, T.W. Randolph, Water in carbon-dioxide microemulsions-an environment for hydrophiles including proteins, Science 271 (1996) 624-626.
6. S. Shin, N. Collazo, S.A. Rice, A molecular dynamics study of the packing structures in monolayers of partially fluorinated amphiphiles, J. Chem. Phys. 96 (1992) 1352-1366.
7. S. Shin, N. Collazo, S.A. Rice, Comment on molecular dynamics simulations of monolayers of fluorinated amphiphiles, J. Chem. Phys. 98 (1993) 3469-3474.
8. N. Collazo, S. Shin, S.A. Rice, Molecular-dynamics studies of the structure and properties of monolayers of perfluorinated amphiphiles, J. Chem. Phys. 96 (1992) 4735-4742.
9. J.I. Siepmann, S. Karaborni, B. Smit, M.L. Klein, Monte Carlo simulations of the phase behavior of alkanes and perluotinated alkanes, AIChE 1994 Spring Meeting, paper 94c.
10. A. Hariharan, J.G. Harris, Structure and thermodynamics of the liquid-vapor interface of fluorocarbons and semifluorinated alkane diblocks: a molecular dynamics study, J. Chem. Phys. 101 (1994) 4156-4165.
11. J. Chin, J.G. Harris, A new Lennard-Jones potential for predicting surface tensions of fluorinated alkanes, AICHE 1996 Annual Meeting, paper 73s.
12. J.I. Siepmann, S. Karaborni, B. Smit, Simulating the critical behaviour of complex fluids, Nature 365 (1993) 330-332.
13. B. Smit, S. Karaborni, J.I. Siepmann, Computer simulation of vapor-liquid phase equilibria of n-alkanes, J. Chem. Phys. 102(1995)2126-2140.
14. I.C. Sanchez, Liquids: surface tension, compressibility, and invariants, J. Chem. Phys. 79 (1983) 405-415.
15. C.W. Bunn, E.R. Howells, Nature 174 (1954) 549.
16. M. Iwasaki, J. Polym. Sci. AI (1963) 1099.
17. G.D. Smith, R.L. Jaffe, D.Y. Yoon, Conformational characteristics of poly (tetrafluoroethylene) chains based upon ab initio electronic structure calculations on model molecules, Macromolecules 27 (1994) 3166-3173.
18. J.I. Siepmann, D. Frenkel, Configurational bias Monte Carlo: a new sampling scheme for flexible chains, Mol. Phys. 75 (1992)59-70.
19. 15SH on the (111) surface of gold, Mol. Phys. 79 (1993) 457-473.
20. D. Frenkel, G.C.A. Mooij, B. Smit, Novel scheme to study structural and thermal properties of continuously deformable molecules, J. Phys.: Condensed Matter 4 (1992) 3053-3076.
21. G.C.A. Mooij, D. Frenkel, B. Smit, Direct simulation of phase equilibria of chain molecules. J. Phys.: Condensed Matter 4 (1992) L255-L259.
22. J.J. de Pablo, M. Laso, U.W. Suter, Simulation of polyethylene above and below the melting point, J. Chem. Phys. 96 (1992)2395-2403.
23. M. Laso, J.J. de Pablo, U.W. Suter, Simulation of phase equilibria for chain molecules, J. Chem. Phys. 97 (1992) 2817-2819.
24. A.Z. Panagiotopoulos, Direct determination of phase coexistence properties of fluids by Monte Carlo simulation in a new ensemble, Mol. Phys. 61 (1987) 813-826.
25. A.Z. Panagiotopoulos, N. Quirke, M. Stapleton, D.J. Tildesley, Phase equilibria by simulation in the Gibbs ensemble Alternative derivation, generalization and application to mixture and membrane equilibria, Mol. Phys. 63 (1988) 527-545.
26. L.L. Burger, G.H. Cady, Physical properties of perfluoropentanes, J. Am. Chem. Soc. 73 (1951) 4243-4246.
27. TJ. Brice, R.I. Coon. The effects of structure on viscosities of perfluoroalkyl ethers and amines, J. Am. Chem. Soc. 73 (1953)2921-2925.
28. J.S. Rowlinson, F.L. Swinton, Liquids and Liquid Mixtures, 3rd edn. Butterworth, London, 1982.
29. J.S. Rowlinson, B. Widom, Molecular Theory of Capilarity, Clarendon, Oxford, 1982.
30. J.V. Sengers, J.M.H. Levelt Sengers, Thermodynamic behavior of fluids near the critical point. Ann. Rev. Phys. Chem. 37(1986) 189-222.
31. A.Z. Panagiotopoulos, Molecular simulation of phase coexistence: Finite-size effects and determination of critical parameters for two- and three-dimensional Lennard-Jones fluids, Inter. J. Thermophys. 15 ( 1994) 1057-1072.
32. N.B. Wilding, Critical-point and coexistence-curve properties of the Lennard-Jones fluid: u finite-size scaling study. Phys. Rev. E52 (1995) 602-611.
33. M.G. Martin, J.I. Siepmann. Predicting multicomponent phase equilibria and free energies of transfer by molecular simulation. J. Am. Chem. Soc., submitted for publication, 1997.