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We study the structural diffusion coefficient of protons in a chain-like system by the means of KMC simulations. To perform specific calculations, we adopted parameter values in our model that correspond to the benzimidazole crystal. As we have shown, the structural diffusion follows the Arrhenius-like thermal dependence with an effective activation energy of 2.01 eV.
Rocznik
Tom
Strony
59--64
Opis fizyczny
Bibliogr. 9 poz., rys.
Twórcy
autor
- University of Zielona Góra, Institute of Physics, Zielona Góra, Poland
autor
- University of Zielona Góra, Institute of Physics, Zielona Góra, Poland
autor
- University of Zielona Góra, Institute of Physics, Zielona Góra, Poland mzubaszewska@o2.pl
Bibliografia
- [1] Shewmon P.G., Diffusion in Solids, McGraw-Hill, New York 1963.
- [2] Kreuer, K.D., Proton conductivity - materials and applications, Chem. Mater. 1996, 8, 610-641.
- [3] Bortz A.B., Kalos M.H., Lebowitz J.L., A new algorithm for Monte Carlo simulation of Ising spin systems, J. Comput. Phys., 1975, 17, 10-18.
- [4] Hermet J., Bottin F., Dezanneau G., Geneste G., Kinetic Monte Carlo study of protonic diffusion and conduction in Gddoped BaCeO3 , Solid State Ionics 2013, 252, 48-55.
- [5] Zdanowska-Fraczek M., Hołderna-Natkaniec K., Ławniczak P., Pawlaczyk C., Molecular dynamics and electric conductivity process efficiency in an anhydrous system. 1H NMR study of benzimidazolium azelate, Solid State Ionics 2013, 237, 40-45.
- [6] Krawczyk S., Gdaniec M., Polymorph β of 1 H-benzimidazole, Acta Crys. E 2005, 61, 4116- -4118.
- [7] Masłowski T., Drzewiński A., Ulner J., Wojtkiewicz J., Zdanowska-Frączek M., Nordlund K., Kuronen A., Kinetic Monte Carlo simulations of proton conductivity, Phys. Rev. E 2014, 90, 012135-1-012135-8.
- [8] Masłowski T., Drzewiński A., Ławniczak P., Ulner J., Numerical modeling of the heterocycle intercalated proton-conducting polymers at various mole ratios, Solid State Ionics 2015, 272, 166-169.
- [9] Bell R.P., The application of quantum mechanics to chemical kinetics, Proc. R. Soc. London ser. A 1933, 139, 466-474.
Typ dokumentu
Bibliografia
Identyfikator YADDA
bwmeta1.element.baztech-3eea35e3-8bbc-4d1a-925d-26af3f5f4ce4