Molecular dynamics simulation of polypyrrole film in an acetonitrile solution

Journal of Electroanalytical Chemistry

Volumn 644, Issue 1, 2010, Pages 13-19

  Oliveira Costa, S D ^a   Lopez Cascales J J ^a  

^a TECHNICAL UNIVERSITY OF CARTAGENA   (Spain)

Author keywords

Acetonitrile; Diffusion; Ions; MD simulations; Polypyrrole

Indexed keywords

ACETONITRILE; DIFFUSION; IONS; LITHIUM; LITHIUM ALLOYS; MOLECULAR DYNAMICS; MOLECULAR MECHANICS; OXIDATION;

ACETONITRILE SOLUTIONS; ATOMIC RESOLUTION; BULK SOLUTIONS; DESOLVATION; DOPING PROCESS; ION PAIRS; ION PENETRATION; LITHIUM IONS; LITHIUM PERCHLORATE; MATRIX; MD SIMULATION; MD SIMULATIONS; MOLECULAR DYNAMICS SIMULATIONS; ORDER OF MAGNITUDE; OXIDATION PROCESS; OXIDATION STATE; OXIDIZED STRUCTURES; PERCHLORATE IONS; POLYMERIC MATRICES; POLYPYRROLE FILM; REDUCTION PROCESS; SOLUTION INTERFACE; TRANSLATIONAL DIFFUSION COEFFICIENT;

POLYPYRROLES;

EID: 77953130744     PISSN: 15726657     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.jelechem.2010.03.022     Document Type: Article

References (43)

1. Lee H., Yang H., and Kwak J. J. Electroanal. Chem. 468 (1999) 104-109
2. Liu J., Li X., Wang Z., Guo H., and Hu Q. Chinese J. Inorg. Chem. 25 1 (2009) 31-36
3. Duffitt G., and Pickup P. J. Chem. Soc. Faraday Trans. 10 88 (1992) 1417-1423
4. Skaarup S., West K., Gunaratne L., Vidanapathirana K., and Careem M. Solid State Ionics 136-137 (2000) 577-582
5. Cascales J., Fernández A., and Otero T. J. Phys. Chem. B 107 35 (2003) 9339-9343
6. Cascales J., and Otero T. J. Chem. Phys. 120 4 (2004) 1951-1957
7. Cascales J., and Otero T. Macromol. Theor. Simul. 14 1 (2005) 40-48
8. Reichardt C. Solvents and Solvent Effects in Organic Chemistry (2003), Willey-VCH
9. Díaz A., Kanazawa K., and Gardini G. J. Chem. Soc. Chem. Commun. 14 (1979) 635-636
10. Otero T., Arenas G.V., and Cascales J.L. Mater. Sci. Eng. C - Biol. S. 27 1 (2007) 18-22
11. Wang X., and Smela E. J. Phys. Chem. C 113 1 (2009) 359-368
12. Girotto E., Gazotti W., Tormena C., and Paoli M.-A.D. Electrochim. Acta 47 9 (2002) 1351
13. Scott J., Pfluger P., Krounbi M., and Street G. Phys. Rev. B 28 4 (1983) 2140-2145
14. Nechtschein M., Devreux F., Genoud F., Vieil E., Pernaut J., and Genies E. Synth. Met. 15 1 (1986) 59-78
15. Bernardi E., and Stassen H. J. Chem. Phys. 120 10 (2004) 4860-4867
16. Li T., and Balbuena P. J. Electrochem. Soc. 146 6 (1999) 3613-3622
17. Lee S., and Rasaiah J. J. Chem. Phys. 101 8 (1994) 6964-6974
18. Berendsen H., der Spoel D.V., and Vandrunen R. Comput. Phys. Commun. 91 1-3 (1995) 43-56
19. Lindahl E., Hess B., and van der Spoel D. J. Mol. Model. 7 8 (2001) 306-317
20. Hess B., Bekker H., Berendsen H., and Fraaije H.J.C. J. Comput. Chem. 18 (1997) 1463-1472
21. Berendsen H.J.C., Postma J.P.M., van Gunsteren W.F., DiNola A., and Haak J.R. J. Chem. Phys. 8 (1984) 3684-3690
22. Darden T., York D., and Pedersen L. J. Chem. Phys. 98 12 (1993) 10089-10092
23. Essmann U., Perera L., Berkowitz M., Darden T., Lee H., and Pedersen L. J. Chem. Phys. 103 19 (1995) 8577-8593
24. Lide D.R. CRC Handbook of Chemistry and Physics (2006), CRC Press
25. Genies E., Bidan G., and Diaz A. J. Electroanal. Chem. 149 1-2 (1983) 101-113
26. Garcia-Camarero E., Arjona F., Guillen C., Fatas E., and Montemayor C. J. Mater. Sci. 25 11 (1990) 4914-4917
27. Duffitt G., and Pickup P. J. Phys. Chem. 95 (1991) 9634-9635
28. Zhou Q., Kolaskie C., and Miller L. J. ELectroanal. Chem. 223 1-2 (1987) 283-286
29. Naoi K., Lien M., and Smyrl W. J. Electrochem. Soc. 138 2 (1991) 440-445
30. Guardia E., and Pinzón R. J. Mol. Liq. 85 1-2 (2000) 33-44
31. Schlenoff J., and Chien J. J. Am. Chem. Soc. 109 21 (1987) 6269-6274
32. Paulse C., and Pickup P. J. Phys. Chem. 92 24 (1988) 7002-7006
33. Barthel J., Iberl L., Rossmaier J., Gores H., and Kaukal B. J. Solution Chem. 19 4 (1990) 321-337
34. Kontos A., Fardis M., Prodromidis M., Stergiopoulus T., Chatzivasiloglou E., Papavassiliou G., and Falaras P. Phys. Chem. Chem. Phys. (PCCP) 8 (2005) 767-776
35. Toxler L., and Wipff G. J. Am. Chem. Soc. 116 (1994) 1468-1480
36. Fisher R., Richardi J., Fries P., and Krienke H. J. Chem. Phys. 117 18 (2002) 8467-8478
37. Cartailler J., Kunz W., Turq P., and Bellisentfunel M. J. Phys. Condens. Matter 3 47 (1991) 9511-9520
38. Barthel J., Kleebauer M., and Buchner R. J. Solution Chem. 24 1 (1995) 1-17
39. Barthel J., and Deser R. J. Solution Chem. 23 10 (1994) 1133-1146
40. Chalaris M., and Samios J. J. Mol. Liq. 78 3 (1998) 201-215
41. Wurm B., Munsterer M., Richardi J., Buchner R., and Barthel J. J. Mol. Liq. 119 1-3 (2005) 97-106
42. Eberspacher P., Wismeth E., Buchner R., and Barthel J. J. Mol. Liq. 129 1-2 (2006) 3-12
43. W.L. Delano, PyMOL, Delano Scientific LLC, 2010, .