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

Masłowski T., Drzewiński A., Zubaszewska M.

Journal of Applied Mathematics and Computational Mechanics

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2015

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Vol. 14, nr 3

59--64

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.

2

Critical fluctuations of a confined binary mixture

Zubaszewska M., Gendiar A., Masłowski T.

Journal of Applied Mathematics and Computational Mechanics

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2014

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Vol. 13, nr 4

177-182

EN

Exploiting the mapping between a binary mixture and the Ising model we have analyzed the critical fluctuations by means of the density-matrix renormalization group technique. The calculations have been carried out for a two-dimensional Ising strip subject to equally strong surface fields. It was found that the critical Casimir force has significantly different behavior on opposite sides of the capillary condensation line, especially below the critical temperature. It can be concluded that in real binary mixtures the most attractive force appears at temperatures near Tc and at reservoir compositions slightly away from the critical composition.

3

Solvation force for systems in a square-like geometry

Drzewiński A., Zubaszewska M.

Prace Naukowe Instytutu Matematyki i Informatyki Politechniki Częstochowskiej

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2010

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Vol. 9, nr 2

43-48

EN

The solvation force of a simple fluid confined between four identical walls is studied with different settings of surface fields. Our numerical results, obtained by densitymatrix renormalization techniques for a strip-like systems of widths up to 500 lattice constants, provide excellent the bulk free-energy extrapolation. The influence of surface fields setting on the pseudo-coexistence line and on the solvation force is presented.