Transport Properties of Perfluoroalkanes Using Molecular Dynamics Simulation: Comparison of United- and Explicit-Atom Models

Industrial and Engineering Chemistry Research

Volumn 42, Issue 26, 2003, Pages 6956-6961

  McCabe, Clare ^a   Bedrov, Dmitry ^b   Borodin, Oleg ^b   Smith, Grant D ^b   Cummings, Peter T ^c,d  

^a Department of Geology and Geological Engineering   (United States)

^b UNIVERSITY OF UTAH   (United States)

^c VANDERBILT UNIVERSITY   (United States)

^d OAK RIDGE NATIONAL LABORATORY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

COMPUTER SIMULATION; CORRELATION METHODS; MOLECULAR DYNAMICS; PARAFFINS; TRANSPORT PROPERTIES; VISCOSITY;

EXPLICIT-ATOM MODEL;

CHEMICAL ENGINEERING;

ALKANE DERIVATIVE;

MOLECULAR DIFFUSION;

ARTICLE; ATOM; DIFFUSION COEFFICIENT; MODEL; MOLECULAR DYNAMICS; PREDICTION; SIMULATION; VISCOSITY;

EID: 0346907106     PISSN: 08885885     EISSN: None     Source Type: Journal    
DOI: 10.1021/ie034012f     Document Type: Article

References (65)

1. Dobbs, A. P.; Kimberley, M. R. J. Fluorine Chem. 2002, 118, 3-17.
2. Pabon, M.; Corpart, J. M. J. Fluorine Chem. 2002, 114, 149-156.
3. DeSimone, J. M.; Maury, E.; Menceloglu, Y. Z.; McClain, J. B.; Romack, T. J.; Combes, J. R. Science 1994, 265, 356-359.
4. Beckman, E. J. Science 1996, 271, 613-614.
5. Johnston, K. P.; Harrison, K. L.; Clarke, M. J.; Howdle, S. M.; Heitz, M. P.; Bright, F. V.; Carlier, C.; Randolph, T. W. Science 1996, 271, 624-626.
6. Jhon, M. S.; Choi, H. J. J. Ind. Eng. Chem. 2001, 7, 263-275.
7. May, G. Chem. Britain 1997, 33, 34-36.
8. Riess, J. G. J. Fluorine Chem. 2002, 114, 119-126.
9. ACS Technology Vision 2020: The U.S. Chemical Industry, A Joint Report by the American Chemical Society, American Institute of Chemical Engineers, Chemical Manufacturers Association, Council for Chemical Research and Synthetic Organic Chemical Manufacturers Association, published by the American Chemical Society; American Chemical Society: Washington, DC, 1996.
10. Cochran, H. D.; Cummings, P. T.; Dixon, D. A.; Golab, J. T.; Peterson, B. K.; Redondo, A.; Thompson, T. B.; Westmoreland, P. R. Chemical Industry of the Future: Technology Roadmap for Computational Chemistry. http://www.ccrhq.org/vision/index/ roadmaps/CompChem Roadmap 92599.pdf.
11. Workshop on Predicting the Thermophysical Properties of Fluids by Molecular Simulation; NIST: Gaithersburg, MD, 2001.
12. Jorgensen, W. L.; Madura, J. D.; Swenson, C. J. J. Am. Chem. Soc. 1984, 106, 6638-6646.
13. Siepmann, J. I.; Karaborni, S.; Smit, B. J. Am. Chem. Soc. 1993, 115, 6454-6455.
14. Smith, G. D.; Jaffe, R. L.; Yoon, D. Y. Macromolecules 1994, 27, 3166-3173.
15. Jorgensen, W. L.; Maxwell, D. S.; TiradoRives, J. J. Am. Chem. Soc. 1996, 118, 11225-11236.
16. Nath, S. K.; Escobedo, F. A.; de Pablo, J. J.; Patramai, I. Ind. Eng. Chem. Res. 1998, 37, 3195-3202.
17. Martin, M. G.; Siepmann, J. I. J. Phys. Chem. B 1998, 102, 2569-2577.
18. Martin, M. G.; Siepmann, J. I. J. Phys. Chem. B 1999, 103, 4508-4517.
19. Errington, J. R.; Panagiotopoulos, A. Z. J. Phys. Chem. B 1999, 103, 6314-6322.
20. Chen, B.; Siepmann, J. I. J. Phys. Chem. B 1999, 103, 5370-5379.
21. Ungerer, P.; Beauvais, C.; Delhommelle, J.; Boutin, A.; Rousseau, B.; Fuchs, A. H. J. Chem. Phys. 2000, 112, 5499-5510.
22. Cui, S. T.; Cummings, P. T.; Cochran, H. D. J. Chem. Phys. 1996, 104, 255-262.
23. Cui, S. T.; Gupta, S. A.; Cummings, P. T.; Cochran, H. D. J. Chem. Phys. 1996, 105, 1214-1220.
24. Cui, S. T.; Cummings, P. T.; Cochran, H. D. Mol. Phys. 1996, 88, 1657-1664.
25. Moore, J. D.; Cui, S. T.; Cummings, P. T.; Cochran, H. D. AIChE J. 1997, 43, 3260-3263.
26. Cui, S. T.; Cummings, P. T.; Cochran, H. D. Mol. Phys. 1998, 93, 117-121.
27. Cui, S. T.; Cummings, P. T.; Cochran, H. D.; Moore, J. D.; Gupta, S. A. Int. J. Thermophys. 1998, 19, 449-459.
28. Lee, S. H.; Cummings, P. T. Mol. Sim. 1998, 21, 27-39.
29. Cui, S. T.; Cummings, P. T.; Cochran, H. D. J. Chem. Phys. 1999, 111, 1273-1280,
30. Moore, J. D.; Cui, S. T.; Cochran, H. D.; Cummings, P. T. J. Chem. Phys. 2000, 113, 8833-8840.
31. McCabe, C.; Cui, S. T.; Cummings, P. T. Fluid Phase Equilib. 2001, 183, 363-370,
32. McCabe, C.; Cui, S. T.; Cummings, P. T.; Gordon, P. A.; Saeger, R. B. J. Chem. Phys. 2001, 114, 1887-1891.
33. McCabe, C.; Manke, C. W.; Cummings, P. T. J. Chem. Phys. 2002, 116, 3339-3342.
34. McCabe, C.; Bedrov, D.; Smith, G. D.; Cummings, P. T. Ind. Eng. Chem. Res. 2001, 40, 473-475.
35. Allen, W.; Rowley, R. L. J. Chem. Phys, 1997, 106, 10273-10281.
36. Sprik, M.; Rothlisberger, U.; Klein, M. L. J. Phys. Chem. B 1997, 101, 2745-2749.
37. Farmer, B. L.; Eby, R. K. Polymer 1981, 22, 1487-1495.
38. Farmer, B. L.; Eby, R. K. Polymer 1985, 26, 1944-1952.
39. Holt, D. B.; Farmer, B. L.; Macturk, K. S.; Eby, R. K. Polymer 1996, 37, 1847-1855.
40. Holt, D. B.; Farmer, B. L. Polymer 1999, 40, 4673-4684.
41. Holt, D. B.; Farmer, B. L. Polymer 1999, 40, 4667-4672,
42. Rothlisberger, U.; Laasonen, K.; Klein, M. L.; Sprik, M. J. Chem. Phys. 1996, 104, 3692-3700.
43. Sprik, M.; Rothlisberger, U.; Klein, M. L. Mol. Phys. 1999, 97, 355-373.
44. Collazo, N.; Shin, S.; Rice, S. A. J. Chem. Phys. 1992, 96, 4735-4742.
45. Shin, S.; Collazo, N.; Rice, S. A. J. Chem. Phys. 1992, 96, 1352-1366.
46. Schmidt, M. E.; Shin, S.; Rice, S. A. J. Chem. Phys. 1996, 104, 2114-2123.
47. Hariharan, A.; Harris, J. G. J. Chem. Phys. 1994, 101, 4156-4165.
48. Cui, S. T.; Siepmann, J. I.; Cochran, H. D.; Cummings, P. T. Fluid Phase Equilib. 1998, 146, 51-61,
49. Watkins, E. K.; Jorgensen, W. L. J. Phys. Chem. A 2001, 105, 4118-4125.
50. Borodin, O.; Smith, G. D.; Bedrov, D. J. Phys. Chem. B 2002, 106, 9912-9922,
51. Cui, S. T.; Cochran, H. D.; Cummings, P. T. J. Phys. Chem. B 1999, 103, 4485-4491.
52. Salaniwal, S.; Cui, S. T.; Cummings, P. T.; Cochran, H. D. Langmuir 1999, 15, 5188-5192.
53. Salaniwal, S.; Cui, S. T.; Cochran, H. D.; Cummings, P. T. Langmuir 2001, 17, 1773-1783.
54. Khare, R.; de Pablo, J.; Yethiraj, A. J. Chem. Phys. 1997, 107, 6956-6964.
55. Lahtela, M.; Linnolahti, N.; Pakkanen, T. A.; Rowley, R. L. J. Chem. Phys. 1998, 108, 2626-2630.
56. Nosé, S. J. Chem. Phys. 1984, 81, 511-519.
57. Tuckerman, M. E.; Berne, B. J.; Martyna, G. J. J. Chem. Phys. 1992, 97, 1990-2001.
58. Martyna, G. J.; Tuckerman, M. E.; Tobias, D. J.; Klein, M. L. Mol. Phys. 1996, 87, 1117-1157.
59. Ryckaert, J.; Ciccotti, G.; Berendsen, H. J. C. J. Comput. Phys. 1977, 23, 327-341.
60. Evans, D. J.; Morriss, G. P. Statistical Mechanics of Nonequilibrium Liquids; Academic Press: New York, 1990.
61. Daivis, P. J.; Evans, D. J. J. Chem. Phys. 1994, 100, 541-547.
62. Mondello, M.; Grest, G. S. J. Chem. Phys. 1997, 106, 9327-9336.
63. Harkins, D. Evaluation of Available Perfluorobutane Data for Selected Physical Properties; Oak Ridge Gaseous Diffusion Plant: Oak Ridge, TN, 1990.
64. Mei, D.; O'Connell, J. P. Langmuir 2002, 18, 9067-9079.
65. Van-Velzen, D.; Lopes, Langenkamp, H.; Cardozo, R. Liquid Viscosity and Chemical Constitution of Organic Compounds. A New Correlation and a Compilation of Literature data. Commission of the European Communities, 1972.