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Modeliranje adsorpcije vode v aluminofosfatu tipa LTA
ID Hubman, Anže (Author), ID Urbič, Tomaž (Mentor) More about this mentor... This link opens in a new window, ID Merzel, Franci (Comentor)

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Abstract
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.

Language:Slovenian
Keywords:adsorpcija, aluminofosfati, molekulska dinamika, teorija gostotnega funkcionala, difuzija
Work type:Master's thesis/paper
Typology:2.09 - Master's Thesis
Organization:FKKT - Faculty of Chemistry and Chemical Technology
Year:2023
PID:20.500.12556/RUL-147234 This link opens in a new window
COBISS.SI-ID:159805187 This link opens in a new window
Publication date in RUL:27.06.2023
Views:495
Downloads:80
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Secondary language

Language:English
Title:Water adsorption in LTA type aluminophosphate: A computational insight
Abstract:
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.

Keywords:adsorption, aluminophosphates, molecular dynamics, density functional theory, diffusion

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