Identyfikatory
Warianty tytułu
Języki publikacji
Abstrakty
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.
Wydawca
Czasopismo
Rocznik
Tom
Strony
9--14
Opis fizyczny
Bibliogr. 7 poz., rys., tab.
Twórcy
autor
- AGH University of Science and Technology, Faculty of Physics and Applied Computer Science. Al. Mickiewicza 30, 30-059 Krakow, Poland
autor
- 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)
Typ dokumentu
Bibliografia
Identyfikator YADDA
bwmeta1.element.baztech-49e225d8-2b1a-442f-ba9b-d4c113b205c6