Hostname: page-component-cd9895bd7-q99xh Total loading time: 0 Render date: 2024-12-29T18:34:42.494Z Has data issue: false hasContentIssue false
  • English
  • Français

Molecular Configurations and Solvation Forces of Confined i-Tetradecane Jee-Ching Wang

Published online by Cambridge University Press:  10 February 2011

Kristen A. Fichthorn
Kristen A. Fichthorn*
Affiliation:
Department of Chemical Engineering, The Pennsylvania State University, University Park, PA 16802
Get access

Abstract

This work is a molecular-dynamics simulation study of the influence of chain branching on the molecular configuration in confined tetradecane thin films. Simulations of layered interfacial films of n- and i-tetradecane on Pt(111) show, in contrast to experiments, that a side methyl group does not impart sufficient asymmetry to alter the solvation force law from oscillatory to non-oscillatory. Based on previous experimental findings, a novel vertical structure resembling a self-assembled monolayer, is proposed for confined, long-chain iso-alkanes. Simulations show that i-tetradecane in this structure is stableover the time scales that can be probed by molecular dynamics and that vertical films have a lower energy per molecule than layered films. With this structure, many experimental features, including the non-oscillatory solvation forces, of confined iso-alkanes are explainable andwill be discussed in this paper.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 464: Symposium FF – Dynamics in Small Confining Systems III , 1996 , 269
Copyright
Copyright © Materials Research Society 1997

Access options

Get access to the full version of this content by using one of the access options below. (Log in options will check for institutional or personal access. Content may require purchase if you do not have access.)

References

REFERENCES

1. Horn, R. G. and Israelachvili, J. N., J. Chem. Phys. 75, p. 1, 400 (1981).Google Scholar
2. Christenson, H. K., Gruen, D. W. R., Horn, R. G. and Israelachvili, J. N., J. Chem. Phys. 87, p. 1,834 (1987).Google Scholar
3. Israelachvili, J. N., Kott, S. J. amd Gee, M. L., Macromolecules 22, p. 4, 247 (1989).Google Scholar
4. Gee, M. L. and Israelachvili, J. N., J. Chem. Soc. Faraday Trans. 86, p. 4, 049 (1990).Google Scholar
5. Snook, I. K. and Megen, W. V., J. Chem. Phys. 72, p. 2, 907 (1980).Google Scholar
6. Magda, J. J., Tirrell, M. and Davis, H. T., J. Chem. Phys. 83, p. 1, 888 (1985).Google Scholar
7. Schoen, M., Diestier, D. J. and Cushman, J. H., J. Chem. Phys. 87, p. 5, 464 (1987).Google Scholar
8. Chu, X. L., Nikolov, A. D. and Wasan, D. T., Langmuir 10, p. 4, 403 (1994).Google Scholar
9. Yethiraj, A.,, J. Chem. Phys. 101, p. 2,489 (1994).Google Scholar
10. Somer, S. A. and Davis, H. T., J. Chem. Phys. 96, p. 5, 389 (1992).Google Scholar
11. (a) Wang, Y., Hill, K. and Harris, J. G., J. Chem. Phys. 100, p. 3, 276 (1993).Google Scholar
(b) Wang, Y., Hill, K. and Harris, J. G., Langmuir 9, p. 1, 983 (1993).Google Scholar
(c) Wang, Y., Hill, K. and Harris, J. G., J. Phys. Chem. 97, p. 9, 013 (1993).Google Scholar
12. (a) Padilla, P., J. Chem. Phys. 103, p. 2,517 (1995).Google Scholar
(b) Padilla, P. and Toxvaerd, S., J. Chem. Phys. 101, p. 1, 490 (1994).Google Scholar
13. Hautman, J. and Klein, M. L., J. Chem. Phys. 91, p. 4, 994 (1989).Google Scholar
14. Gee, M. L., McGuiggan, P. M. and Israelachvili, J. N., J. Chem. Phys. 93, p. 1, 895 (1987).Google Scholar
15. Huang, D., Chen, Y. and Fichthorn, K. A., J. Chem. Phys. 101, p. 11, 021 (1994).Google Scholar
16. Leggetter, S. and Tildesley, D. J., Mol. Phys. 68, p. 520 (1989).Google Scholar
17. Ryckaert, J. P., Ciccotti, G. and Berendsen, H. T. C., J. Comp. Chem. 23, p. 327 (1977).Google Scholar
18. Jorgensen, W. L., Madura, J. D. and Swenson, C. J., J. Am. Chem. Soc. 106, p. 6, 638 (1984).Google Scholar
19. Verlet, L., Phys. Rev. 159, p. 98 (1967).Google Scholar
20. Cui, S. T., Gupta, S. A., Cummings, P. T. and Cochran, H. D., J. Chem. Phys. 105, p. 1, 214 (1996).Google Scholar
21. Xia, T. K., Ouyang, J., Ribarsky, M. W. and Landman, U., Phys. Rev. Lett. 69, p. 1, 967 (1992).Google Scholar
22. Jansen, J. W., De Kruif, C. G. and Vrij, A., J. Coll. Int. Sci. 114, p. 481 (1986).Google Scholar
23. Bareman, J. P., Cardini, G. and Klein, M. L., Phys. Rev. Lett. 60, p. 2, 152 (1988).Google Scholar