Hostname: page-component-76fb5796d-45l2p Total loading time: 0 Render date: 2024-04-27T18:24:54.169Z Has data issue: false hasContentIssue false
  • English
  • Français

Molecular Dynamics Simulation of A Langmuir Monolayer

Published online by Cambridge University Press:  21 February 2011

James P. Bareman  and
Michael L. Klein
James P. Bareman
Affiliation:
Department of Chemistry and Laboratory for Research on the Structure of Matter, University of Pennsylvania, Philadelphia, PA 19104–6323
Michael L. Klein
Affiliation:
Department of Chemistry and Laboratory for Research on the Structure of Matter, University of Pennsylvania, Philadelphia, PA 19104–6323
Get access

Abstract

Molecular dynamics calculations were carried out for a Langmuir monolayer at high density. A model was employed in which the motions of both the amphiphiles and the water are allowed, enabling investigation of the details of the water-monolayer interaction and the structure of the interface. Results are presented for the density profiles of the water and the amphiphiles and for the distribution of gauche defects.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 237: Symposium Ca – Interface Dynamics and Growth , 1991 , 271
Copyright
Copyright © Materials Research Society 1992

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

1. See, for example, Pockels, A., Nature 43, 437 (1891).Google Scholar
2. Langmuir, I., J. Am. Chem. Soc. 39, 1848 (1917).Google Scholar
3. Langmuir, I., Trans. Faraday Soc. 15, 62 (1920).Google Scholar
4. Blodgett, K.B., J. Am. Chem. Soc. 57, 1007 (1935).Google Scholar
5. Roberts, G.G., Adv. Phys. 34, 475 (1985).Google Scholar
6. Swalen, J.D., Aliara, D.L., Andrade, J.D., Chandross, E.A., Garoff, S., Israelachvili, J., McCarthy, T.J., Murray, R., Pease, R.F., Rabolt, J.F., Wynne, K.J., Yu, H., Langmuir 3, 932 (1987).Google Scholar
7. Pink, D.A., Can. J. Biochem. Cell Biol. 62, 760 (1984).Google Scholar
8. For a recent review see Knobler, C.M., Adv. Chem. Phys. 77, 397 (1990).CrossRefGoogle Scholar
9. Rasing, Th., Shen, Y.R., Kim, M.W., Grubb, S., Phys. Rev. Lett. 55, 2903 (1985).CrossRefGoogle Scholar
10. Guyot-Sionnest, P., Hunt, J.H., Shen, Y.R., Phys. Rev. Lett. 59, 1597 (1987).Google Scholar
11. von Tscharner, V., McConnell, H.M., Biophys. J. 36, 409 (1981).Google Scholar
12. Möhwald, H., Thin Solid Films 159, 1 (1988).CrossRefGoogle Scholar
13. Helm, C.A., Möhwald, H., Kjær, K., Als-Nielsen, J., Europhys. Lett. 4, 697 (1987).Google Scholar
14. Kjær, K., Als-Nielsen, J., Helm, C.A., Tippmann-Krayer, P., Möhwald, H., Thin Solid Films 159, 17(1988).Google Scholar
15. Kjær, K., Als-Nielsen, J., Helm, C.A., Tippmann-Krayer, P., Möhwald, H., J. Phys. Chem 93, 3200 (1989).CrossRefGoogle Scholar
16. Seul, M., Eisenberger, P., McConnell, H.M., Proc. Nati. Acad. Sci. USA 80, 5795 (1983).CrossRefGoogle Scholar
17. Kjær, K., Als-Nielsen, J., Helm, C.A., Laxhuber, L.A., Möhwald, H., Phys. Rev. Lett. 58, 2224 (1987).CrossRefGoogle Scholar
18. Dutta, P., Peng, J.B., Lin, B., Ketterson, J.B., Prakash, M., Georgopoulos, P., Ehrlich, S., Phys. Rev. Lett. 58, 2228 (1987).Google Scholar
19. Smith, D.P.E., Bryant, A., Quate, C.F., Rabe, J.P., Gerber, Ch., Swalen, J.D., Proc. Nati. Acad. Sci. USA 84, 969 (1987).CrossRefGoogle Scholar
20. Hörber, J.K.H., Lang, C.A., Hänsch, T.W., Heckl, W.M., Möhwald, H., Chem. Phys. Lett. 145, 151(1988).CrossRefGoogle Scholar
21. Vogel, V., Wöll, C., J. Chem. Phys. 84, 5200 (1986).Google Scholar
22. Barton, S.W., Thomas, B. N., Fiom, E.B., Rice, S.A., Lin, B., Peng, J.B., Ketterson, J.B., Dutta, P., J. Chem. Phys. 89, 2257 (1988).Google Scholar
23. Lin, B., Shih, M.C., Bohanon, T.M., Ice, G.E., Dutta, P., Phys. Rev. Lett. 65, 191 (1990).Google Scholar
24. Bohanon, T.M., Lin, B., Shih, M.C., Ice, G.E., Dutta, P., Phys. Rev. B 41, 4846 (1990).CrossRefGoogle Scholar
25. Kenn, R.M., Böhm, C., Bibo, A.M., Peterson, I.R., Möhwald, H., Als-Nielsen, J., Kjær, K., J. Phys. Chem. 95, 2092 (1991).Google Scholar
26. Ställberg-Stenhagen, S., Stenhagen, E., Nature 156, 239 (1945).Google Scholar
27. Bibo, A.M., Knobler, C.M., Peterson, I.R., J. Phys. Chem. 95, 5591 (1991).CrossRefGoogle Scholar
28. Ryckaert, J.-P., Klein, M.L., Phys. Rev. Lett. 85, 1613 (1986).Google Scholar
29. Bareman, J.P., Klein, M.L., J. Phys. Chem. 94, 5202 (1990).CrossRefGoogle Scholar
30. Williams, D.E., Starr, T.L., Computers and Chemistry 1, 173 (1977).Google Scholar
31. Ciccotti, G., Ryckaert, J.-P., Comp. Phys. Reports 4, 345 (1986).Google Scholar
32. Ryckaert, J.-P., McDonald, I.R., Klein, M.L., Mol. Phys. 67, 957 (1989).Google Scholar
33. Cox, S.R., Hsu, L.-Y., Williams, D.E., Acta. Cryst. A 37, 293 (1981).Google Scholar
34. Smit, P.H., Derissen, J.L., van Duijneveldt, F.B., Mol. Phys. 37, 521 (1979).CrossRefGoogle Scholar
35. Jorgensen, W.L., Chandrasekhar, J., Madura, J.D., Impey, R.W., Klein, M.L., J. Chem. Phys. 79, 926 (1983).CrossRefGoogle Scholar
36. Strieter, F.J., Templeton, D.H., Acta. Cryst. 15, 1240 (1962).Google Scholar
37. Brooks, B.R., Bruccoleri, R.E., Olafson, B.D., States, D.J., Swaminathan, S., Karplus, M., J. Comp. Chem. 4, 187 (1983).CrossRefGoogle Scholar
38. Jorgensen, W.L., Madura, J.D., Swenson, C.J., J. Am. Chem. Soc. 106, 6638 (1984).Google Scholar
39. Jorgensen, W.L., J. Phys. Chem. 90, 1276 (1986).Google Scholar
40. Gao, J., Jorgensen, W.L., J. Phys. Chem. 92, 5813 (1988).Google Scholar
41. Allen, M.P., Tildesley, D.J., Computer Simulation of Liquids (Oxford University Press, New York, 1987).Google Scholar
42. Bareman, J.P., PhD thesis, University of Pennsylvania, 1992.Google Scholar
43. Billmeyer, F.W. Jr, Textbook of Polymer Science. 2nd ed. (John Wiley and Sons, Inc., New York, 1971), p. 148.Google Scholar
44. Bareman, J.P., Cardini, G., Klein, M.L., Phys. Rev. Lett. 60, 2152 (1988); inGoogle Scholar
Atomic Scale Calculations in Materials Science, edited by Tersoff, J., Vanderbilt, D., and Vitek, V. (Mater. Res. Soc. Proc. 141, Pittsburgh, PA 1989) pp. 411–418.Google Scholar
45. Hautman, J., Klein, M.L., J. Chem. Phys. 93, 7483 (1990).CrossRefGoogle Scholar
46. Lee, C.Y., McCammon, J.A., Rossky, P.J., J. Chem. Phys. 80, 4448 (1984).Google Scholar
47. Schlenkrich, M., Nicklas, K., Brickmann, J., Bopp, P., Ber. Bunsenges. Phys. Chem. 94, 133 (1990).CrossRefGoogle Scholar