Effect of solvation and confinement on the trans-gauche isomerization reaction in n -butane

Journal of Chemical Physics

Volumn 125, Issue 16, 2006, Pages

  Travis, Karl P ^a   Searles, Debra J ^b  

^a UNIVERSITY OF SHEFFIELD   (United Kingdom)

^b GRIFFITH UNIVERSITY   (Australia)

Author keywords

[No Author keywords available]

Indexed keywords

COMPUTER SIMULATION; CONFORMATIONS; ISOMERIZATION; MOLECULAR DYNAMICS; REACTION KINETICS; THERMAL EFFECTS;

BULK PHASE; N-BUTANE; SOLVATION; TORSIONAL INTERCONVERSION;

BUTANE;

EID: 33750447020     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.2363380     Document Type: Article

References (56)

1. R. Edberg, D. J. Evans, and G. P. Morriss, J. Chem. Phys. 87, 5700 (1987).
2. D. Brown and J. H. R. Clarke, J. Chem. Phys. 92, 3062 (1990).
3. D. Brown and J. H. R. Clarke, J. Chem. Phys. 93, 4117 (1990).
4. D. Chandler and L. R. Pratt, J. Chem. Phys. 65, 2925 (1976).
5. D. Chandler, J. Chem. Phys. 68, 2959 (1978).
6. C. H. Turner, J. K. Brennan, J. Pikunic, and K. E. Gubbins, Appl. Surf. Sci. 196, 366 (2002).
7. C. H. Turner, J. K. Brennan, J. K. Johnson, and K. E. Gubbins, J. Chem. Phys. 116, 2138 (2002).
8. M. Borówko and R. Zagórski, J. Chem. Phys. 114, 5397 (2001).
9. S. Tripathi and W. G. Chapman, J. Chem. Phys. 118, 7993 (2003).
10. J. K. Brennan, M. Lisal, K. E. Gubbins, and B. M. Rice, Phys. Rev. E 70, 061103 (2004).
11. M. Lisal, J. K. Brennan, W. R. Smith, and F. R. Siperstein, J. Chem. Phys. 121, 4901 (2004).
12. C. H. Turner and K. E. Gubbins, J. Chem. Phys. 119, 6057 (2003).
13. C. H. Turner, J. Pikunic, and K. E. Gubbins, Mol. Phys. 99, 1991 (2001).
14. S. Granick, Science 253, 1374 (1991).
15. M. A. Castro, S. M. Clarke, A. Inaba, and R. K. Thomas, J. Phys. Chem. B 101, 8878 (1997).
16. J.-C. Wang and K. A. Fichthorn, J. Chem. Phys. 116, 410 (2002).
17. X. Zhao, S. Kwon, R. D. Vidic, E. Borguet, and J. K. Johnson, J. Chem. Phys. 117, 7719 (2002).
18. A. J. Gellman and K. R. Paserba, J. Phys. Chem. B 106, 13231 (2002).
19. M. Heuberger and M. Zäch, Langmuir 19, 1943 (2003).
20. M. L. Greenfield and H. Ohtani, Langmuir 21, 7568 (2005).
21. C. Alba-Simionesco, B. Coasne, G. Dosseh, G. Dudziak, K. E. Gubbins, R. Radhakrishnan, and M. Sliwinska-Bartkoviak, J. Phys.: Condens. Matter 18, R15 (2006).
22. J. P. Rabe and S. Buchholz, Phys. Rev. Lett. 66, 2096 (1991).
23. G. C. McGonigal, R. H. Bernhardt, Y. H. Yeo, and D. J. Thomson, J. Vac. Sci. Technol. B 9, 1107 (1991).
24. T. Müller, T. L. Weblowsky, G. M. Florio, B. J. Berne, and G. W. Flynn, Proc. Natl. Acad. Sci. U.S.A. 102, 5313 (2005).
25. S. T. Cui, P. T. Cummings, and H. D. Cochran, J. Chem. Phys. 114, 7189 (2001).
26. S. Patil, G. Matei, A. Oral, and P. M. Hoffmann, Langmuir 22, 6485 (2006).
27. B. J. Berne, Theor. Chem. Acc. 103, 335 (2000).
28. B. J. Berne, M. Borkovec, and J. E. Straub, J. Phys. Chem. 92, 3711 (1988).
29. E. E. Santiso and K. E. Gubbins, Mol. Simul. 30, 699 (2004).
30. H. D. Kutz, I. Oppenheimer, and A. Ben-Reuven, J. Chem. Phys. 61, 3313 (1974).
31. J. C. Keck, Discuss. Faraday Soc. 33, 173 (1962).
32. E. Geva, Q. Shi, and G. A. Voth, J. Chem. Phys. 115, 9209 (2001).
33. Y. Guo and D. L. Thompson, J. Chem. Phys. 120, 898 (2004).
34. J.-P. Ryckaert and A. Bellemans, Faraday Discuss. Chem. Soc. 66, 95 (1978).
35. D. J. Evans and G. P. Morriss, Statistical Mechanics of Nonequilibrium Liquids (Academic, London, 1990).
36. R. Edberg, D. J. Evans, and G. P. Morriss, J. Chem. Phys. 84, 6933 (1986).
37. P. J. Daivis, D. J. Evans, and G. P. Morriss, J. Chem. Phys. 97, 616 (1992).
38. J. G. Powles, S. Murad, and P. V. Ravi, Chem. Phys. Lett. 188, 21 (1992).
39. J. I. McKechnie, D. Brown, and J. H. R. Clarke, Macromolecules 25, 1562 (1992).
40. Unpublished.
41. D. Chandler and B. J. Berne, J. Chem. Phys. 71, 5386 (1979).
42. P. A. Wielopolski and E. R. Smith, J. Chem. Phys. 84, 6940 (1986).
43. D. W. Rebertus, B. J. Berne, and D. Chandler, J. Chem. Phys. 70, 3395 (1979).
44. M. Fixman, Proc. Natl. Acad. Sci. U.S.A. 71, 3050 (1974).
45. W. F. van Gunsteren, Mol. Phys. 40, 1015 (1980).
46. J.-P. Ryckaert and G. Ciccotti, J. Chem. Phys. 78, 7368 (1983).
47. H. Hayashi, H. Tanaka, and K. Nakanishi, Fluid Phase Equilib. 104, 421 (1995).
48. H. Hayashi, H. Tanaka, and K. Nakanishi, Mol. Simul. 9, 401 (1993).
49. J. Schroeder, J. Phys.: Condens. Matter 8, 9379 (1996).
50. J. Ramírez and M. Laso, J. Chem. Phys. 115, 7285 (2001).
51. W. J. van Megen and I. K. Snook, J. Chem. Phys. 74, 1409 (1981).
52. M. Schoen, D. J. Diestler, and J. H. Cushman, J. Chem. Phys. 87, 5464 (1987).
53. S. A. Somers, A. V. McCormick, and H. T. Davis, J. Chem. Phys. 99, 9890 (1993).
54. K. P. Travis and D. J. Evans, Phys. Rev. E 55, 1566 (1997).
55. J. M. Haile, Molecular Dynamics Simulation: Elementary Methods (Wiley, New York, 1992).
56. S. Samios, G. K. Papadopoulos, T. Steriotis, and A. K. Stubos, Mol. Simul. 27, 167 (2001).