Modelling a polyelectrolyte system in water to estimate the ion- conductivity

Polymer

Volumn 40, Issue 18, 1999, Pages 5035-5041

  Ennari, Jaana ^a   Elomaa, Matti ^a   Sundholm, Franciska ^a  

^a UNIVERSITY OF HELSINKI   (Finland)

Author keywords

Diffusion coefficient; Ion conductivity; Polyelectrolyte

Indexed keywords

AMORPHOUS MATERIALS; DIFFUSION; IONIC CONDUCTION; MATHEMATICAL MODELS; MOLECULAR DYNAMICS; NEGATIVE IONS; POLYETHYLENE OXIDES; PROTONS; WATER;

AMORPHOUS CELL; ATOMISTIC MODEL; FORCEFIELD; HYDRONIUM ION; POLYELECTROLYTE SYSTEM; POLYETHYLENE OXIDE SULFONIC ACID ANION;

POLYELECTROLYTES;

MACROGOL; POLYELECTROLYTE; SULFONIC ACID DERIVATIVE; WATER;

ARTICLE; CORRELATION FUNCTION; DIFFUSION COEFFICIENT; ION CONDUCTANCE; MOLECULAR MODEL; PROTON TRANSPORT; SIMULATION;

EID: 0032777658     PISSN: 00323861     EISSN: None     Source Type: Journal    
DOI: 10.1016/S0032-3861(98)00731-9     Document Type: Article

References (32)

1. Chen-Yang Y.W., Hwang J.J., Chang F.H. Macromolecules. 30:1997;3825-3831.
2. Odian G. Principles of polymerization. 3rd ed. Chichester, UK: Wiley, 1991, p. 172.
3. Herranen J., Kinnunen J., Mattsson B., Rinne H., Sundholm F., Torell L. Solid State Ionics. 80:1995;201-212.
4. Eikerling M., Kornyshev A.A., Stimming U. J Phys Chem B. 101(50):1997;10807.
5. Discussion with Dr Sun H, from MSI, San Diego.
6. Allen MP, Tildesley DJ. Computer simulation of liquids. Oxford, UK: Clarendon Press, 1987.
7. Raaska T., Niemelä S., Sundholm F. Macromolecules. 27:1994;5751.
8. Polymer user guide. Part 1. San Diego, CA: Biosym Technologies, 1993, p. 3-12.
9. Müller-Plathé F. Acta Polym. 45:1994;259.
10. Insight II user guide. October 1995. San Diego, CA: MSI, 1995.
11. Sun H. J Comp Chem. 15:1994;752.
12. Sun H. Macromolecules. 28:1995;701.
13. Hill J.-R., Sauer J. J Phys Chem. 98:1994;1238.
14. Maple J.A., Hwang M.J., Stockfisch T.P., Dinur U., Waldman M., Ewig C.S., Hagler A.T. J Compt Chem. 15:1994;162.
15. Sun H., Mumby S.J., Maple J.R., Hagler A.T. J Am Chem Soc. 116:1994;2978.
16. Ennari J., Hamara J., Sundholm F. Polymer. 38:1997;3733.
17. Rozas I., Weaver D.F. J Chem Soc, Perkin Trans. 2:1996;461.
18. Sondheimer S.J., Bunce N.J., Fyfe C.A. J Macromol Sci-Rev Macromol Chem Phys. C26(3):1986;361.
19. Hietala S., Holmberg S., Näsman J., Ostrovskii D., Paronen M., Serimaa R., Sundholm F., Torell L., Torkkeli M. Angew Macromol Chem. 253:1997;151.
20. Hager S.L., MacRury T.B. J Appl Polym Sci. 25:1980;1559.
21. de Vringer T., Joosten J.G.H., Junginger H.E. Colloid Polym Sci. 264:1986;623.
22. Lüsse S., Arnold K. Macromolecules. 29:1996;4251.
23. Graham N.B., Zulfiqar M., Nwachuku N.E., Rashid A. Polymer. 30:1989;528.
24. Hey M.J., Ilett S.M.J. Chem Soc, Faraday Trans. 87:1991;3671-3675.
25. Gray FM. Solid polymer electrolytes. New York: VCH, 1991, p. 45-55.
26. Neyertz S., Brown D., Thomas J.O. Electrochimica Acta. 40:1995;2063.
27. Catlow C.R.A., Mills G.E. Electrochimica Acta. 40:1995;2057.
28. Laasonen K., Sprik M., Parrinello M. J Chem Phys. 99:1993;5749.
29. Soper A.K., Philips M.G. Chem Phys. 107:1986;47.
30. Schmidt R.G., Brickmann J. Solid State Ionics. 77:1995;3.
31. Atkins PW. Physical chemistry. 2nd ed. Oxford: Oxford University Press, 1982, p. 905.
32. Adamson AW. A textbook of physical chemistry. 2nd ed. New York: Academic Press, 1979.