کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
9575193 | 1504342 | 2005 | 9 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Force field based molecular dynamics simulations in highly conducting compounds of poly(aniline). A comparison with quasi-elastic neutron scattering measurements
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله

چکیده انگلیسی
Dynamics of counter-ions in poly(aniline) doped with di-(2-butoxyethoxyethyl)ester of 4-sulfophthalic acid have been simulated using force field based molecular dynamics involving a semi-empirical charge equilibration procedure and charge rescaling based on DFT calculations. Due to particular relaxational and structural characteristics of such “plastdoped” poly(anilines), these simulations have proved to be a very effective tool for reproducing the main structural and dynamic features of the material. The experiment/simulation comparison for dynamics is very good in the 10â10-10â13Â s time range. In particular, mean square displacements extracted from the molecular dynamics simulations for atoms in the counter-ions are in good agreement with the analytical model used to analyse the quasi-elastic neutron scattering data. The use of a larger simulation box and longer simulation time give good agreement in the extended time domain and reveal a dynamical heterogeneity between the counter-ions that was not foreseen in the analytical model.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Chemical Physics - Volume 317, Issues 2â3, 31 October 2005, Pages 289-297
Journal: Chemical Physics - Volume 317, Issues 2â3, 31 October 2005, Pages 289-297
نویسندگان
M. Sniechowski, D. Djurado, M. Bée, M.A. Gonzalez, M.R. Johnson, P. Rannou, B. Dufour, W. Luzny,