A combined molecular dynamics and experimental study of doped polypyrrole

Polymer

Volumn 51, Issue 21, 2010, Pages 4985-4993

  Fonner, John M ^a   Schmidt, Christine E ^a   Ren, Pengyu ^a  

^a The University of Texas at Austin   (United States)

Author keywords

Conducting polymers; Molecular mechanics; Polypyrrole

Indexed keywords

BIOCOMPATIBILITY; CALCULATIONS; CONDUCTING POLYMERS; FLOTATION; MOLECULAR DYNAMICS; MOLECULAR MECHANICS; POLYMERIC IMPLANTS; POLYPYRROLES; X RAY DIFFRACTION;

AB INITIO CALCULATIONS; AMORPHOUS STRUCTURES; ELECTRICALLY CONDUCTIVE POLYMERS; EXPERIMENTAL TECHNIQUES; MOLECULAR DYNAMICS SIMULATIONS; STRUCTURE AND PROPERTIES; THEORETICAL CALCULATIONS; THEORETICAL STUDY;

CHLORINE COMPOUNDS;

EID: 77956913116     PISSN: 00323861     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.polymer.2010.08.024     Document Type: Article

References (34)

1. Waltman R.J., Bargon J. Can J Chem 1986, 64(1):76-95.
2. Guimard N.K., Gomez N., Schmidt C.E. Prog Polym Sci 2007, 32(8-9):876-921.
3. Ford W.K., Duke C.B., Salaneck W.R. J Chem Phys 1982, 77(10):5030-5039.
4. Cui X., Wiler J., Dzaman M., Altschuler R.A., Martin D.C. Biomaterials 2003, 24(5):777-787.
5. Lee J.Y., Lee J.W., Schmidt C.E. J R Soc Interface 2008.
6. Cui X., Lee V.A., Raphael Y., Wiler J.A., Hetke J.F., Anderson D.J., et al. J Biomed Mater Res 2001, 56(2):261-272.
7. Sanghvi A.B., Miller K.P.H., Belcher A.M., Schmidt C.E. Nat Mater 2005, 4(6):496-502.
8. Bredas J.L., Themans B., Andre J.M. Phys Rev B 1983, 27(12):7827-7830.
9. Millefiori S., Alparone A. J Chem Soc Faraday Trans 1998, 94(1):25-32.
10. Dai Y., Blaisten-Barojas E. J Chem Phys 2008, 129(16):8.
11. Rabias I., Hamerton I., Howlin B.J., Foot P.J.S. Comput Theor Polym Sci 1998, 8(3-4):265-271.
12. McDonald N.A., Jorgensen W.L. J Phys Chem B 1998, 102(41):8049-8059.
13. Cascales J.J.L., Fernandez A.J., Otero T.F. J Phys Chem B 2003, 107(35):9339-9343.
14. Cascales J.J.L., Otero T.F. J Chem Phys 2004, 120(4):1951-1957.
15. Cascales J.J.L., Otero T.E. Macromol Theory Simul 2005, 14(1):40-48.
16. Ruhle V., Kirkpatrick J., Kremer K., Andrienko D. Physica Status Solidi B-Basic Solid State Physics 2008, 245(5):844-848.
17. Jorgensen W.L., Maxwell D.S., TiradoRives J. J Am Chem Soc 1996, 118(45):11225-11236.
18. Kaminski G.A., Friesner R.A., Tirado-Rives J., Jorgensen W.L. J Phys Chem B 2001, 105(28):6474-6487.
19. Frisch MJ, Trucks GW, Schlegel HB, Scuseria GE, Robb MA, Cheeseman JR, et al. Gaussian. Wallingford, CT: Gaussian Inc.; 2004.
20. Breneman C.M., Wiberg K.B. J Comput Chem 1990, 11(3):361-373.
21. Ryckaert J.P., Bellemans A. Faraday Discuss Chem Soc 1978, 66:95-106.
22. Ponder J.W. Available at. http://dasher.wustl.edu/tinker.
23. Hess B., Kutzner C., van der Spoel D., Lindahl E. J Chem Theory Comput 2008, 4(3):435-447.
24. Bufon C.C.B., Vollmer J., Heinzel T., Espindola P., John H., Heinze J. J Phys Chem B 2005, 109(41):19191-19199.
25. Diaz A.F., Hall B. IBM J Res Dev 1983, 27(4):342-347.
26. Diaz A. Chem. Scr. 1981, 17:145-148.
27. Veluri K., Corish J., Morton-Blake D.A., Bénière F. J Mol Struct: THEOCHEM 1995, 334(2-3):109-120.
28. Kofranek M., Kovar T., Karpfen A., Lischka H. J Chem Phys 1992, 96(6):4464-4473.
29. Andre J.M., Vercauteren D.P., Street G.B., Bredas J.L. J Chem Phys 1984, 80:5643.
30. Dyreklev P., Granstrom M., Inganas O., Gunaratne L.M.W.K., Senadeera G.K.R., Skaarup S., et al. Polymer 1996, 37(13):2609-2613.
31. Tsujishita H., Moriguchi I., Hirono S. J Phys Chem 1993, 97(17):4416-4420. (1952).
32. Jorgensen W.L., Ravimohan C. J Chem Phys 1985, 83:3050-3054.
33. Fonner J.M., Forciniti L., Nguyen H., Byrne J.D., Kou Y.F., Syeda-Nawaz J., et al. Biomed Mater 2008, 3(3).
34. Jorgensen W.L., Gao J. J Phys Chem 1986, 90(10):2174-2182.