Modeling of the crystalline structure of the complex system containing doped polyaniline by use of genetic algorithms

• Autorzy: Kozik T. , Luzny W.
• Języki publikacji: EN

Abstrakty

EN

The structure of polyaniline (PANI) protonated with camphorsulphonic acid (CSA) has been subject to research for a long time. Despite several, various models being proposed throughout the years, there is still no model widely accepted as the only correct and final one of its crystalline phase. In this paper a computer program named MoleculeEditor is described. Created basing on the concepts of an existing but significantly different program named CrystalFinder, it is a software dedicated to finding a model of the crystalline regions of the PANI/CSA system based on an input X-ray diffraction pattern. In its search it takes advantage of the genetic algorithm technique for optimizing the model parameters to fit the computed diffraction pattern to the one loaded as input. A successful example of it being employed to find the parameters of a prepared beforehand, fictional structure of the system, is presented. Conclusions drawn from this application of the prepared software cannot be ignored in the further search for the actual model of this complex system using this program. Obtaining results from MoleculeEditor for actual, experimental data is however still in progress.

Słowa kluczowe

EN

polyaniline; genetic algorithms; computer modeling of crystalline structure

• Wydawca: Tomasz Mariusz Majka
• Czasopismo: Journal of Education and Technical Sciences
• Rocznik: 2015
• Tom: Vol. 2, nr 1
• Strony: 9--14
• Opis fizyczny: Bibliogr. 7 poz., rys., tab.

Twórcy

autor

Kozik T.

• AGH University of Science and Technology, Faculty of Physics and Applied Computer Science. Al. Mickiewicza 30, 30-059 Krakow, Poland

autor

Luzny W.

• AGH University of Science and Technology, Faculty of Physics and Applied Computer Science. Al. Mickiewicza 30, 30-059 Krakow, Poland

Bibliografia

• [1] W. Luzny et al., Synth. Met. 90, 19 (1997)
• [2] M. J. Winokur et al., Synth. Met. 119, 403 (2001)
• [3] W. Luzny et al., Fibres & Textiles East. Eur. 11, 97 (2003)
• [4] T. Jana et al., Macromol. Symp. 203, 47 (2003)
• [5] W. Luzny et al., Macromol. Theor. Simul. DOI: 10.1002/mats.201400105 (2015)
• [6] K. D. M. Harris et al., Struct. Bond. 110, 55 (2004)
• [7] W. Luzny and W. Czarnecki, Polimery 59, 542 (2014)