Kinetic Monte Carlo study of structural proton diffusion along a one-dimensional path

• Autorzy: Masłowski T. , Drzewiński A. , Zubaszewska M.

Identyfikatory

DOI

10.17512/jamcm.2015.3.06

• Języki publikacji: EN

Abstrakty

EN

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.

Słowa kluczowe

EN

computational statistical mechanics; diffusion processes

PL

procesy dyfuzyjne

• Wydawca: Wydawnictwo Politechniki Częstochowskiej
• Czasopismo: Journal of Applied Mathematics and Computational Mechanics
• Rocznik: 2015
• Tom: Vol. 14, nr 3
• Strony: 59--64
• Opis fizyczny: Bibliogr. 9 poz., rys.

Twórcy

autor

Masłowski T.

• University of Zielona Góra, Institute of Physics, Zielona Góra, Poland

autor

Drzewiński A.

• University of Zielona Góra, Institute of Physics, Zielona Góra, Poland

autor

Zubaszewska M.

• University of Zielona Góra, Institute of Physics, Zielona Góra, Poland [e-mail]

Bibliografia

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• [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.