Equilibrium and non-equilibrium simulation studies of fluid alkanes in bulk and at interfaces

Faraday Discussions

Volumn 104, Issue , 1996, Pages 17-36

  Mundy, Christopher J ^a   Balasubramanian, S ^a   Bagchi, Ken ^a   Siepmann, J Ilja ^b   Klein, Michael L ^a  

^a UNIVERSITY OF PENNSYLVANIA   (United States)

^b University of Minnesota   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 2742608040     PISSN: 13596640     EISSN: None     Source Type: Journal    
DOI: 10.1039/fd9960400017     Document Type: Article

References (101)

1. J. N. Israelachvili, Intermolecular and Surface Forces, Academic, New York, 1985.
2. J. N. Israelachvili, P. M. McGuiggan and A. M. Homola, Science, 1988, 240, 189.
3. H. K. Christenson, D. W. R. Gruen, R. G. Horn and J. N. Israelachvili, J. Chem. Phys., 1989, 87, 1834.
4. S. K. Kumar, M. Vacatello and D. Y. Yoon, J. Chem. Phys., 1988, 89, 5209; M. Vacatello, D. Y. Yoon and B. C. Laskowski, J. Chem. Phys., 1990, 93, 779.
5. S. K. Kumar, M. Vacatello and D. Y. Yoon, J. Chem. Phys., 1988, 89, 5209; M. Vacatello, D. Y. Yoon and B. C. Laskowski, J. Chem. Phys., 1990, 93, 779.
6. M. L. Gee, P. M. McGuiggan, J. N. Israelachvili and A. M. Homola, J. Chem. Phys., 1990, 93, 1895.
7. P. A. Thompson and M. O. Robbins, Science, 1990, 250, 792.
8. S. Granick, Science, 1991, 253, 1374.
9. S. Granick, in Fundamentals of Friction - Macroscopic and Microscopic Processes, NATO ASI Conf. Proc. Ser. E, Vol. 220, ed. I. L. Singer and H. M. Pollock, Kluwer Academic, New York, 1992.
10. M. Schoen, C. L. Rhykerd Jr., D. J. Diestler and J. H. Cushman, Science, 1989, 245, 1223; M. Schoen, D. J. Diestler and J. H. Cushman, J. Chem. Phys., 1987, 87, 5464; M. Schoen, D. J. Diestler and J. H. Cushman, J. Chem. Phys., 1994, 101, 6865.
11. M. Schoen, C. L. Rhykerd Jr., D. J. Diestler and J. H. Cushman, Science, 1989, 245, 1223; M. Schoen, D. J. Diestler and J. H. Cushman, J. Chem. Phys., 1987, 87, 5464; M. Schoen, D. J. Diestler and J. H. Cushman, J. Chem. Phys., 1994, 101, 6865.
12. M. Schoen, C. L. Rhykerd Jr., D. J. Diestler and J. H. Cushman, Science, 1989, 245, 1223; M. Schoen, D. J. Diestler and J. H. Cushman, J. Chem. Phys., 1987, 87, 5464; M. Schoen, D. J. Diestler and J. H. Cushman, J. Chem. Phys., 1994, 101, 6865.
13. T. K. Xia, J. Quyang, M. W. Ribarsky and U. Landman, Phys. Rev. Lett., 1992, 69, 1967.
14. J. G. Harris, J. Phys. Chem., 1992, 96, 5077.
15. M. W. Ribarsky and U. Landman, J. Chem. Phys., 1992, 97, 1937.
16. T. K. Xia and U. Landman, Science, 1993, 261, 1310; Phys. Rev. B, 1993, 48, 11313.
17. T. K. Xia and U. Landman, Science, 1993, 261, 1310; Phys. Rev. B, 1993, 48, 11313.
18. H. Yoshizawa, Y-L. Chen and J. Israelachvili, J. Phys. Chem., 1993, 97, 4128; H. Yoshizawa and J. Israelachvili; J. Phys. Chem., 1993, 97, 11300.
19. H. Yoshizawa, Y-L. Chen and J. Israelachvili, J. Phys. Chem., 1993, 97, 4128; H. Yoshizawa and J. Israelachvili; J. Phys. Chem., 1993, 97, 11300.
20. Y. Wang, Y. K. Hill and J. G. Harris, J. Chem. Phys., 1994, 100, 3276.
21. B. Bhushan, J. N. Israelachvili and U. Landman, Nature (London), 1995, 374, 607.
22. S. Balasubramanian, M. L. Klein and J. I. Siepmann, J. Chem. Phys., 1995, 103, 3184.
23. R. E. Reiher, Ph.D. Thesis, Harvard University, Cambridge, MA, 1985.
24. P. van der Ploeg and H. J. C. Berendsen, J. Chem. Phys., 1982, 76, 3271.
25. W. L. Jorgenson, J. D. Madura and C. J. Swenson, J. Am. Chem. Soc., 1984, 106, 6638.
26. J. I. Siepmann, S. Karaborni and B. Smit, Nature (London), 1993, 365, 330.
27. B. Smit, S. Karaborni and J. I. Siepmann, J. Chem. Phys., 1995, 102, 2126.
28. A. Z. Panagiotopoulos, Mol. Phys., 1987, 61, 813.
29. N. Quirke, M. Stapleton and D. J. Tildesley, Mol. Phys., 1988, 63, 527.
30. B. Smit, P. de Smedt and D. Frenkel, Mol. Phys., 1989, 68, 931.
31. A. Z. Panagiotopoulos, Mol. Sim., 1992, 9, 1.
32. J. I. Siepmann, C. J. Mundy and M. L. Klein, 1997, Mol. Phys., in the press.
33. B. D. Smith and R. Srivastava, Thermodynamics of Pure Compounds: Hydrocarbons and Ketones, Elsevier, Amsterdam, 1986.
34. J. I. Siepmann, Mol. Phys., 1990, 70, 1145.
35. J. I. Siepmann, J. I. and D. Frenkel, Mol. Phys., 1992, 75, 59; J. I Siepmann, in Computer Simulation of Biomolecular Systems: Theoretical and Experimental Applications, ed. W. F. van Gunsteren, P. K. Weiner and A. J. Wilkinson, Escom Science, 1993.
36. J. I. Siepmann, J. I. and D. Frenkel, Mol. Phys., 1992, 75, 59; J. I Siepmann, in Computer Simulation of Biomolecular Systems: Theoretical and Experimental Applications, ed. W. F. van Gunsteren, P. K. Weiner and A. J. Wilkinson, Escom Science, 1993.
37. D. Frenkel, G. C A. M. Mooij and B. Smit, J. Phys.: Condens. Matter, 1992, 4, 3053.
38. J. J. de Pablo, M. Laso and U. W. Suter, J. Chem. Phys., 1992, 97, 2817.
39. G. J. Martyna, D. J. Tobias and M. L. Klein, J. Chem. Phys., 1994, 101, 4177.
40. D. M. Small, The Physical Chemistry of Lipids, Plenum, New York, 1988.
41. M. Mondello and G. S. Grest, J. Chem. Phys., 1995, 103, 7156.
42. Properties of Hydrocarbons of High Molecular Weight, American Petroleum Institute, Research Project 42, Washington DC, 1966.
43. D. J. Evans and G. P. Morriss, in Statistical Mechanics of Nonequilibrium Liquids, Academic, London, 1986.
44. M. P. Allen and D. J. Tildesly, Computer Simulation of Liquids, Oxford University Press, Oxford, 1987.
45. S. Nosé, J. Chem. Phys., 1984, 81, 511.
46. W. G. Hoover, Phys. Rev. A, 1985, 31, 1695.
47. G. J. Martyna, M. L. Klein and M. E. Tuckerman, J. Chem. Phys., 1992, 97, 2635.
48. M. E. Tuckerman, B. J. Berne and G. J. Martyna, J. Chem. Phys., 1992, 97, 1990.
49. C. J. Mundy, J. I. Siepmann and M. L. Klein, J. Chem. Phys., 1995, 102, 3376.
50. S. T. Cui, P. T. Cummings and H. D. Cochran, J. Chem. Phys., 1996, 104, 255.
51. The experimental value for the viscosity of n-decane in this figure and Table 4 has been adjusted from the value in ref. 43 and it is now the same as in ref. 44. We are grateful to Peter Cummings for discovering a missing factor of two in our long-range corrections to the pressure.
52. C. J. Mundy, J. I. Siepmann and M. L. Klein, to be published.
53. K. Stephan and K. Lucas, Viscosity of Dense Fluids, Plenum, New York, 1979.
54. C. Barus, Am. J. Sci., 1893, 45, 87.
55. D. Cooper and A. J. Moore, Wear, 1994, 175, 93.
56. P. J. Daivis and D. J. Evans, J. Chem. Phys., 1994, 100, 54.
57. C. J. Mundy, J. I. Siepmann and M. L. Klein, J. Chem. Phys., 1995, 103, 10192.
58. Z. Xu, J. J. de Pablo and S. Kim, J. Chem. Phys., 1995, 102, 5836.
59. J. N. Israelachvili and G. E. Adams, J. Chem. Soc., Faraday Trans., 1978, 174, 975.
60. S. A. Somers and H. T. Davis, J. Chem. Phys., 1992, 96, 5389.
61. I. A. Bitsanis and C. Pan, J. Chem. Phys., 1993, 99, 5520.
62. R, G. Winkler, A. Gerstmair, P. Reineker, T. Matsuda and D. Y. Yoon, Int. J. Quantum Chem., 1994, 52, 437.
63. P. Padilla and S. Toxvaerd, J. Chem. Phys., 1994, 101, 1490.
64. P. A. Thompson, M. O. Robbins and G. S. Grest, Israel J. Chem., 1995, 35, 93.
65. S. Granick, A. L. Demirel, L. L. Cai and J. Peanasky, Israel J. Chem., 1995, 35, 75.
66. S. Balasubramanian, M. L. Klein and J. I. Siepmann, J. Phys. Chem., 1996, 100, 11960.
67. H-W. Hu, G. A. Carson and S. Granick, Phys. Rev. Lett., 1991, 66, 2758.
68. G, Reiter, A. L. Demirel, J. Peanasky, L. L. Cai and S. Granick, J. Chem. Phys., 1994, 101, 2606.
69. M. Schoen, S. Hess and D. J. Diestler, Phys. Rev. E, 1995, 52, 2587.
70. A. J. Groszek, Proc. R. Soc. London, Series A, 1970, 314, 473.
71. L. Battezzati, C. Pisani and F. Ricca, J. Chem. Soc., Faraday Trans., 1975, 71, 1629.
72. G. C. McGonigal, R. H. Bernhardt and D. J. Thomson, Appl. Phys. Lett., 1990, 57, 28; G. C. McGonigal, R. H. Bernhardt, Y. H. Yeo and D. J. Thomson, J. Vac. Sci. Technol. B, 1991, 9, 1107.
73. G. C. McGonigal, R. H. Bernhardt and D. J. Thomson, Appl. Phys. Lett., 1990, 57, 28; G. C. McGonigal, R. H. Bernhardt, Y. H. Yeo and D. J. Thomson, J. Vac. Sci. Technol. B, 1991, 9, 1107.
74. J. P. Rabe and S. Buchholz, Science, 1991, 253, 424; L. Askadskaya and J. P. Rabe, Phys. Rev. Lett., 1992, 69, 1395.
75. J. P. Rabe and S. Buchholz, Science, 1991, 253, 424; L. Askadskaya and J. P. Rabe, Phys. Rev. Lett., 1992, 69, 1395.
76. G. Watel, F. Thibaudau and J. Cousty, Surf. Sci. Lett., 1993, 281, L297.
77. S. Balasubramanian, J. I. Siepmann and M. L. Klein, unpublished results.
78. W. A. Steele, Surf. Sci., 1973, 36, 317; W. A. Steele, A. V. Vernov and D. J. Tildesley, Carbon, 1987, 25, 7.
79. W. A. Steele, Surf. Sci., 1973, 36, 317; W. A. Steele, A. V. Vernov and D. J. Tildesley, Carbon, 1987, 25, 7.
80. S. Leggetter and D. J. Tildesley, Mol. Phys., 1989, 68, 519.
81. K. W. Herwig, B. Matthies and H. Taub, Phys. Rev. Lett., 1995, 75, 3154.
82. Y. Wang, K. Hill and J. G. Harris, Langmuir, 1993, 9, 1983.
83. J. N. Israelachvili, S. J. Kott, M. Gee and T. A. Witten, Macromolecules, 1989, 22, 4247; M. L. Gee and J. N. Israelachvili, J. Chem. Soc., Faraday Trans., 1990, 86, 4049.
84. J. N. Israelachvili, S. J. Kott, M. Gee and T. A. Witten, Macromolecules, 1989, 22, 4247; M. L. Gee and J. N. Israelachvili, J. Chem. Soc., Faraday Trans., 1990, 86, 4049.
85. T. K Xia and U. Landman, Science, 1993, 261, 1310.
86. S. Balasubramanian, C. J. Mundy and M. L. Klein, unpublished results.
87. L. Bocquet and J-L. Barrat, Phys. Rev. Lett., 1993, 70, 2726.
88. L. Bocquet and J-L. Barrat, Phys Rev. E, 1994, 49, 3079.
89. D. J. Tritton, Physical Fluid Dynamics, Clarendon Press, Oxford, 1988.
90. P. G. Wolynes, Phys. Rev A, 1976, 13, 1235.
91. P. A. Thompson and M. O. Robbins, Phys. Rev. A, 1990, 41, 6830.
92. P. A. Thompson, G. S. Grest and M. O. Robbins, Phys. Rev. Lett., 1992, 68, 3448.
93. P. Padilla and S. Toxvaerd, J. Chem. Phys., 1994, 101, 1490.
94. C. J. Mundy, S. Balasubramanian and M. L. Klein, J. Chem. Phys., in the press.
95. M. E. Tuckerman, C. J. Mundy, S. Balasubramanian and M. L. Klein, J. Chem. Phys., 1996, 105, 3211.
96. D. J. Tobias, G. J. Martyna and M. L. Klein, J. Phys. Chem., 1993, 97, 12959.
97. G. Vidali and M. W. Cole, Phys. Rev. B, 1984, 29, 6736; Y. P. Joshi and D. J. Tildesley, Mol. Phys., 1985, 55, 999; A. Cheng and M. L. Klein, Langmuir, 1992, 8, 2798.
98. G. Vidali and M. W. Cole, Phys. Rev. B, 1984, 29, 6736; Y. P. Joshi and D. J. Tildesley, Mol. Phys., 1985, 55, 999; A. Cheng and M. L. Klein, Langmuir, 1992, 8, 2798.
99. G. Vidali and M. W. Cole, Phys. Rev. B, 1984, 29, 6736; Y. P. Joshi and D. J. Tildesley, Mol. Phys., 1985, 55, 999; A. Cheng and M. L. Klein, Langmuir, 1992, 8, 2798.
100. J. M. Georges, S. Millot, J. L. Loubet and A. Tonck, J. Chem. Phys., 1993, 98, 7345.
101. P. Padilla and S. Toxvaerd, J. Chem. Phys., 1995, 103, 716.