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1 Journal of Education and Technical Sciences

1 2015

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

Kozik T., Luzny W.

Journal of Education and Technical Sciences

2015

Vol. 2, nr 1

9--14

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.