Piotr Zarzycki

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The free energy profile for electron flow through the bacterial decahaem cytochrome MtrF has been computed using thermodynamic integration and classical molecular dynamics. The extensive calculations on two versions of the structure help to validate the method and results, because differences in the profiles can be related to differences in the charged(More)
Electron mobility within iron (oxyhydr)oxides enables charge transfer between widely separated surface sites. There is increasing evidence that this internal conduction influences the rates of interfacial reactions and the outcomes of redox-driven phase transformations of environmental interest. To determine the links between crystal structure and(More)
Water diffusion within smectite clay interlayers is reduced by confinement and hence is highly determined by the interlayer spacings that are adopted during swelling. However, a molecular understanding of the short- and long-range forces governing interlayer water structure and dynamics is lacking. Using molecular dynamics simulations of water intercalated(More)
The grand canonical Monte Carlo simulations of proton binding at the energetically heterogeneous metal oxide/electrolyte interface are presented. Special attention is focused on the surface topography: distribution of adsorption sites on the surface and adsorption energy among these sites. In addition to the patchwise and random topographies of adsorption(More)
In this article we study the effect of energetic heterogeneity of a crystalline surface on the adsorption of hydrogen ions (protons) from the liquid phase. In particular, we examine the influence of the shape of the adsorption energy distribution on the equilibrium isotherms of hydrogen ions. To that purpose, a few popular distribution functions, including(More)
Adsorption of protons on a heterogeneous solid surface is modeled using the Monte Carlo (MC) simulation method. The surface of an oxide is assumed to consist of adsorption sites with pK assigned according to a quasi-Gaussian distribution. The influence of the electrostatic interactions combined with the energetic heterogeneity of the surface is examined and(More)
The concept of divisibility sequence is quite popular in the mathematical literature. Starting from [1], where Marshall Hall called a sequence g of rational integers a divisibility sequence iff Vm,neN m\n => g(m)\g(n\ (DS) numerous papers appeared (see, e.g., [6], [7]). Another study of such sequences was initiated by Kimberling who in [2] called g a strong(More)
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