20.500.12556/RUL-147234 Modeliranje adsorpcije vode v aluminofosfatu tipa LTA Water adsorption in LTA type aluminophosphate: A computational insight Predstavljena je teoretična obravnava adsorpcije vode v tehnološko pomembnem mikroporoznem aluminofosfatu s topologijo por tipa LTA. Uporabljena je kombinacija metod molekularnega modeliranja (simulacije molekulske dinamike, izračuni na nivoju teorije gostotnega funkcionala) z namenom pojasnjevanja eksperimentalnih opazljivk in dodatnega uvida v strukturo in dinamiko poroznega ogrodja oziroma adsorbirane vode. Izboljšamo napoved števila prisotnih molekul vode v polno hidratiranem AlPO4-LTA in pojasnimo vpliv hidratacije na strukturo gostiteljskega ogrodja. Preko primerjave simuliranih in izmerjenih rentgenskih strukturnih faktorjev opozorimo na pasti pri interpretaciji le-teh in demonstriramo ključen prispevek računskih metod. Dodatno pokažemo, da je difuzija zajete vode bistveno upočasnjena in da spominja na dinamiko v steklastih materialih. A detailed theoretical treatment of water adsorption in technologically relevant microporous aluminophosphate with LTA-type pore framework is presented. We use a combination of various methods in molecular modelling (molecular dynamics simulations, density functional theory calculations) to explain relevant experimental observables and to provide a further insight into structural and dynamical properties of the hydrated system. We improve the prediction of water loading at the fully hydrated state of AlPO4-LTA and explain the influence of hydration on the structure of the host. Moreover we show a cruicial role of computational approaches for the correct interpretation of experimentally determined X-ray structure factors. Lastly we demonstrate that water diffusion inside the pores is significantly slower as compared to the bulk conditions and revealing a diffusive behavior of glassy systems. adsorpcija aluminofosfati molekulska dinamika teorija gostotnega funkcionala difuzija adsorption aluminophosphates molecular dynamics density functional theory diffusion true false false Slovenski jezik Angleški jezik Magistrsko delo/naloga 2023-06-27 12:50:00 2023-06-27 12:50:05 2023-07-26 13:07:30 0000-00-00 00:00:00 2023 0 0 0000-00-00 NiDoloceno NiDoloceno NiDoloceno 0000-00-00 0000-00-00 0000-00-00 22648 159805187 Hubman_Anze_-_Modeliranje_adsorpcije_vode_v_aluminofosfatu_tipa_LTA.pdf Hubman_Anze_-_Modeliranje_adsorpcije_vode_v_aluminofosfatu_tipa_LTA.pdf 1 9C55D9BB565CB80BD8F11325E02A8965 d42224040cc162e92f452cc1d8028dc987de6a70b274facc67dd81b94a012e1a fb9da8a6-14d7-11ee-a314-00155dcfd717 https://repozitorij.uni-lj.si/Dokument.php?lang=slv&id=170732 Fakulteta za kemijo in kemijsko tehnologijo 0 0 0