A molecular dynamics simulation of the structure and properties of a self assembled monolayer formed from an amphiphilic polymer on a water surface

Molecular Simulation

Volumn 31, Issue 14-15, 2005, Pages 987-997

  Leith, D ^a   Morton Blake, D A ^a  

^a TRINITY COLLEGE DUBLIN   (Ireland)

Author keywords

Amphiphilic polymer; Chain conformations; Molecular dynamics; Self assembled monolayer

Indexed keywords

COMPUTER SIMULATION; HYDROPHILICITY; HYDROPHOBICITY; MOLECULAR DYNAMICS; POLYMERS; SURFACE CHEMISTRY;

AMPHIPHILIC POLYMER; CHAIN CONFORMATIONS;

SELF ASSEMBLY;

EID: 30344439847     PISSN: 08927022     EISSN: None     Source Type: Journal    
DOI: 10.1080/08927020500328050     Document Type: Article

References (25)

1. R. D. McCullough, P. Ewbank. Regioregular, head-to-tail coupled poly(3-alkylthiophene) and its derivatives. In: Handbook of Conducting Polymers, T.A. Skotheim, R.L. Elsenbaumer, J.R. Reynolds (Eds.), 2nd, p. 225, Marcel Dekker, Inc., New York
2. van Hutten, P. and Hadziioannou, G. (1997) "The crystallography of conductive polymers", Handbook of Organic Conductive Molecules and Polymers: Vol.3. Edited by Nalwa H.S. p 2 (John Wiley and Sons, Chichester) (1998).
3. R.L. Elsenbaumer, K.Y. Jen, R. Oboodi, et al. Processible and environmentally stable conducting polymers. Synth. Met., 15, 169
4. Jen, K.-Y. Miller, G.G. and R.L. Elsenbaumer, R.L. (1986) "Highly conducting, soluble and environmentally stable poly(3-alkylthiophenes)", J. Chem. Soc., Chem. Commun., 1346;
5. Sato, M., Tanaka, S. and Kaeriyama, K. (1986) "Soluble conducting polythiophenes", J. Chem. Soc., Chem. Commun., 873;
6. Hotta, S., Rughooputh, S.D.D.V., Heeger, A.J. and Wudl, F. "Spectroscopic studies of soluble poly(3-alkylthiophenes)", Macromolecules. 20 212 1987 (1986).
7. T. Bjørnholm, D.R. Greve, N. Reitzel, T. Hassenkam, K. Kjaer, P.B. Howes, N.B. Larsen, J. Bøgelund, M. Jayaraman, P.C. Ewbank, R.D. McCullough. Self-assembly of regioregular, amphiphilic polythiophenes into highly ordered (-stacked conjugated polymer thin films and nanocircuits. J. Am. Chem. Soc., 120, 7643
8. Reitzel, N., Greve, D.R., Kjaer, K., Howes, P.B., Jayaraman, M., Savoy, S., McCullough, R.D., McDevitt, J.T. and Bjørnholm, T (2000). "Self-assembly of conjugated polymers at the air-water interface, structure and properties of Langmuir and Langmuir-Blodgett films of amphiphilic regioregular polythiophenes", J. Am. Chem. Soc. 122 5788 (1998).
9. D.R. Greve, N. Reitzel, T. Hassenkam, J. Bøgelund, K. Kjaer, P.B. Howes, N.B. Larsen, M. Jayaraman, R.D. McCullough, T. Bjørnholm. Directed self-assembly of amphiphilic regioregular polythiophenes on the nanometer scale. Synth. Met., 102, 1502
10. Bjørnholm, T., Hassenkam, T. and Reitzel, N (1999) "Supramolecular organisation of highly conducting organic thin films by the Langmuir-Blodgett technique", J. Mater. Chem. 9 1975 (1999).
11. H.-W. Xie, S. O'Dwyer, J. Corish, D.A. Morton-Blake, et al. The thermochromism of poly(3-alkylthiophene)s: the role of the side chains. Synth. Met., 122, 287
12. Corish, J., Feeley, D.E., Morton-Blake, D.A., Bénière, F. and Marchetti, M., (1997) "Atomistic investigations of thermochromism in a poly(3-alkylthiophene)", J. Phys. Chem. B 101 10075 (2000).
13. N.I.D. Fenwick, F. Bresme and N. Quirke (2001) "Computer simulation of a Langmuir trough experiment carried out on a nanoparticulate array", J. Chem. Phys. 114, 7274.
14. M.C. Petty. Langmuir-Blodgett films: An Introduction, Cambridge University Press, Cambridge
15. Tredgold, R.H. (1994) Order in organic films, Cambridge University Press (Cambridge) (1996).
16. C. Bergin, D.A. Morton-Blake. A molecular dynamics investigation of compressed aqueous alkanoate monolayers. Mol. Simul., 29, 535 (2003).
17. S. O'Dwyer, H.-W. Xie, J. Corish, D.A. Morton-Blake, et al. An atomistic simulation of the effect of pressure on conductive polymers. J. Phys.: Condensed Matt., 13, 2395
18. Corish, J. and Morton-Blake, D.A. (2005)"The migration of ions through poly(3octylthiophene)", Synthetic Metals 151 43;
19. Corish, J. and Morton-Blake (2002) "A molecular dynamics investigation of ion migration in a doped electro-active polymer", Radiation Effects and Defects in Solids. 157 805 (2001).
20. W. Smith, T.R. Forester. DL_POLY_2.0: A general-purpose parallel molecular dynamics simulation package. J. Mol. Graphics, 14, 136 (1996).
21. T.J. Prosa, M.J. Winokur, J. Moulton, P. Smith, A.J. Heeger. X-ray structure studies of poly(3-alkylthiophenes): An example of an inverse comb. Macromolecules, 25, 4364
22. Prosa, T.J., Winokur, M.J. and McCullough, R.D. (1996) "Evidence of a novel side chain structure in regioregular poly(3-alkylthiophenes)", Macromolecules. 29 3654 (1996).
23. M.M. Lipp, K.Y.C. Lee, D.Y. Takamoto, J.A. Zasadzinski, and Waring, A.J. (1998) "Coexistence of buckled and flat monolayers", Phys. Rev. Lett. 81, 1650.
24. H. Bayley, O. Braha, S. Cheley, L.-Q. Gu. Nanobiotechnology, C.M. Niemeyer, C.A. Mirkin (Eds.), 7, Wiley-VCH, Weinheim (2004).
25. D.A. Morton-Blake, Y. Morton-Blake, et al. Energy and conformation changes in the molecular structure of nanoscale films on application of stress: A computational study. In Boundary and Mixed Lubrication: Science and Applications, D. Dowson (Ed.), p. 247, Elsevier Science B.V., Amserdam (2002).