Szczegóły publikacji

Opis bibliograficzny

Autorzy (9)

• AGHŚniechowski Maciej
• AGHŁużny Wojciech
• Djurado David
• Dufour Bruno
• Rannou Patrice
• Proń Adam B.
• Bee Marc
• Johnson Marc Robert
• Gonzales Marcia N.

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Dane bibliometryczne

ID BaDAP	25342
Data dodania do BaDAP	2006-01-04
Tekst źródłowy	URL
Rok publikacji	2005
Typ publikacji	referat w czasopiśmie
Otwarty dostęp
Creative Commons
Czasopismo/seria	Fibres & Textiles in Eastern Europe

Abstract

The structural properties of polyaniline (PANI) protonated with plasticising dopants, namely diesters of 4-sulphophtalic acid containing linear alkyl or alkoxy substituents (so-called plast-dopants) have been investigated by both wide-angle X-ray diffraction (WAXD) and small-angle X-ray scattering (SAXS) measurements. The SAXS measurements were performed at the ESRF (Grenoble) synchrotron facility. Based on the experimental data, we proposed a lamellar-like structure in which a bilayer of plast-dopant anions alternates with a layer of PANI chains. In order to account for the shape of the diffraction curves obtained experimentally, we have used a theoretical model in which statistical fluctuations of the electron density are introduced along the stacking direction of the lamellae. This simple concept of a layered structure in which stacks of polymer chains are separated by dopant anions was taken as the starting point of a model for carrying out molecular dynamics (MD) simulations and geometry optimisation of the PANI/plast-dopant system. These simulations were carried out using the Cerius2 program (Accelrys Inc), and the interactions of atoms were described by the force field called COMPASS ('Condensed-phase Optimised Molecular Potentials for Atomic Simulation Studies). As the results of such modelling, we not only established the structural model of the system studied, but also obtained some very important information concerning the dynamical properties of both dopant molecules as well as the polymer chains. Finally the measurements using quasi-elastic neutron scattering technique (QENS) in order to investigate these dynamical properties experimentally were performed. These studies were done in the ILL reactor centre in Grenoble. We obtained a great deal of information concerning the movements of atoms and the groups of atoms in the compounds studied.

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