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• Movies showing the immersion process for initial and oxidised structures and for both applied methods (the slice of 2 nm width cut from the central part of simulation box is shown). Movie 1 (method 1) shows two studied structures (S2_000 and S2_240) simulation boxes, studied slice cut out from the central parts of simulation boxes, animations before and after equilibration of the systems. Movie 2 shows the same but for simulation performed according to method 2.
• (Movie 1, MPEG format, 20,887 KB)
• (Movie 2, MPEG format, 19,467KB)

• Details of the BG method; average micropore diameters of all VPCs; characteristics of simulation boxes; the dependence between enthalpy of immersion and the percentage content of oxygen; the dependence between enthalpy of immersion and the polar surface area values; the dependence between enthalpy of immersion and the ratio polar/nonpolar surface area; the relation between enthalpy of immersion and polar surface area calculated using Vega ZZ
• (PDF format, 340 KB)

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