Modeliranje adsorpcije vode v aluminofosfatu tipa LTA

Hubman, Anže (author), Urbič, Tomaž (mentor), Merzel, Franci (comentor)

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
• COBISS.SI-ID: 159805187
• Publication date in RUL: 27.06.2023

HUBMAN, Anže, 2023, Modeliranje adsorpcije vode v aluminofosfatu tipa LTA [online]. Master’s thesis. [Accessed 11 April 2025]. Retrieved from: https://repozitorij.uni-lj.si/IzpisGradiva.php?lang=eng&id=147234

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