On the simulation of vapor-liquid equilibria for alkanes

Journal of Chemical Physics

Volumn 108, Issue 23, 1998, Pages 9905-9911

  Nath, Shyamal K ^a   Escobedo, Fernando A ^a   De Pablo, Juan J ^a  

^a University of Wisconsin ^*  (United States)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0000774014     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.476429     Document Type: Article

References (40)

1. A. Z. Panagiotopoulos, Mol. Phys. 61, 813 (1987).
2. M. Laso, J. J. de Pablo, and U. W. Suter, J. Chem. Phys. 97, 2817 (1992).
3. G. C. M. A. Mooij, D. Frenkel, and B. Smit, J. Phys.: Condens. Matter 4, L255 (1992).
4. F. A. Escobedo and J. J. de Pablo, J. Chem. Phys. 103, 2703 (1996).
5. F. A. Escobedo and J. J. de Pablo, J. Chem. Phys. 105, 4391 (1996).
6. B. Smit, S. Karaborni, and J. I. Siepmann, J. Chem. Phys. 102, 2126 (1995); J. I. Siepmann, S. Karaborni, and B. Smit, J. Am. Chem. Soc. 115, 6454 (1993); J. I. Siepmann, S. Karabomi, and B. Smit, Nature (London) 365, 330 (1993).
7. B. Smit, S. Karaborni, and J. I. Siepmann, J. Chem. Phys. 102, 2126 (1995); J. I. Siepmann, S. Karaborni, and B. Smit, J. Am. Chem. Soc. 115, 6454 (1993); J. I. Siepmann, S. Karabomi, and B. Smit, Nature (London) 365, 330 (1993).
8. B. Smit, S. Karaborni, and J. I. Siepmann, J. Chem. Phys. 102, 2126 (1995); J. I. Siepmann, S. Karaborni, and B. Smit, J. Am. Chem. Soc. 115, 6454 (1993); J. I. Siepmann, S. Karabomi, and B. Smit, Nature (London) 365, 330 (1993).
9. S. K. Nath and J. J. de Pablo, Macromolecules (submitted).
10. S. T. Cui, P. T. Cummings, and H. D. Cochran, J. Chem. Phys. 104, 255 (1996).
11. R. Khare, J. J. de Pablo, and A. Yethiraj, J. Chem. Phys. 107, 6956 (1997).
12. C. J. Mundy, J. I. Siepmann, and M. Klein, J. Chem. Phys. 103, 10192 (1995).
13. M. Mondello and G. Grest, J. Chem. Phys. 106, 9327 (1997).
14. J. I. Siepmann, M. G. Martin, C. Mundy, and M. L. Klein, Mol. Phys. 90, 687 (1997).
15. M. G. Martin and J. I. Siepmann, J. Am. Chem. Soc. 119, 8921 (1997).
16. M. G. Martin and J. I. Siepmann, J. Phys. Chem. B 102, 2569 (1998). This manuscript presents a new version of the TraPPE force field. Unfortunately, the manuscript (with revised force-field parameters) was received too late to include the new force field in our discussion.
17. The obvious acronym sought for the force field proposed in this work would be NEDR, for "Nath, Escobedo, and de Pablo revised force field." However, transposing the last two letters results in an acronym that might be better associated with (some of) the authors of this work.
18. P. van der Ploeg and H. J. C. Berendsen, J. Chem. Phys. 94, 5650 (1991).
19. W. L. Jorgensen, J. D. Madura, and C. J. Swenson, J. Am. Chem. Soc. 106, 6638 (1984).
20. Note that, strictly speaking, the standard tail correction expressions employed for simulation of simple fluids are not readily applicable to long, polymeric molecules. For simple fluids in the liquid phase, the radial distribution function g(r) becomes unity after a few molecular diameters; for polymeric molecules, however, a correlation hole effect causes the intermolecular radial distribution function to remain below unity over longer length scales. A standard tail correction expression is therefore only valid to the extent that the sum of intramolecular and intermolecular radial distribution functions is close to unity. Similarly, even for a very dilute vapor (for which the density is essentially zero and standard tail corrections would vanish), contributions to the energy arising from intramolecular interactions beyond the cutoff could represent a significant fraction of the "true" energy of the system and are not properly accounted for with a standard cutoff correction. In this work, however, we are only concerned with molecules of small-to-intermediate size. For simplicity, we have used a large cutoff (3.5 σ) and assumed that g(r)≈1 beyond the cutoff.
21. D. Gromov and J. J. de Pablo, J. Chem. Phys. 103, 8247 (1995).
22. S. H. Pine, Organic Chemistry, 2nd ed. (McGraw-Hill, New York, 1964).
23. V. I. Harismiadis and I. Sleifer, Mol. Phys. 81, 851 (1994).
24. J. H. Dymond and E. B. Smith, The Virial Coefficients of Gases (Clarendon, Oxford, 1969).
25. Although the second virial coefficient only depends on the interactions between two molecules, three-body interactions between individual sites of such molecules are in effect.
26. L. W. Canjar and F. S. Menning, Thermodynamic Properties and Reduced Correlations for Gases (Gulf, Houston, 1967).
27. Perry's Chemical Engineer's Handbook, edited by R. H. Perry and D. W. Green (McGraw-Hill, New York, 1984).
28. American Petroleum Institute, Research Project 44, "Selected Values of Properties of Hydrocarbons and Related Compounds," 1995 revision. Vol. 25, p. 653, 1979.
29. Saturated liquid densities extrapolated from the correlation of Ref. 28 are indistinguishable from those based on the correlation of C. F. Spencer and R. P. Danner, J. Chem. Eng. Data 17, 236 (1972).
30. R. W. Hankinson and G. H. Thompson, AIChE. J. 25, 653 (1979).
31. P. Zoller and D. J. Walsh, Standard P-V-T Data for Polymers (Technomic, Pennsylvania, 1995).
32. G. T. Dee, T. Ougizawa, and D. J. Walsh, Polymer 33, 3462 (1992).
33. C. Tsonopoulos, AIChE. J. 33, 2080 (1987).
34. A. S. Teja, R. J. Lee, D. Rosenthal, and M. Anselme, Fluid Phase Equilibria 56, 153 (1990).
35. S. K. Nath, F. Escobedo, J. J. de Pablo, and I. Patramai, Ind. Eng. Chem. Res. (to be published).
36. W. Allen and R. L. Rowley, J. Chem. Phys. 106, 10273 (1997).
37. S. Toxvaerd, J. Chem. Phys. 107, 5197 (1997).
38. D. Ambrose, "Vapor-Liquid Critical Properties" NPL Report Chem. 107, National Physical Laboratory, Teddington, United Kingdom, Feb. 1980.
39. M. J. Anselme, M. Gude, and A. S. Teja, Fluid Phase Equilibria 57, 317 (1990).
40. B. D. Smith and R. Srivastava, Thermodynamic Data for Pure Compounds: Part A Hydrocarbons and Ketones (Elsevier, Amsterdam, 1986).