Molecular modeling study of clay-based nanocomposite fillers

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61989100%3A27640%2F15%3A86093730" target="_blank" >RIV/61989100:27640/15:86093730 - isvavai.cz</a>

Nalezeny alternativní kódy

RIV/61989100:27740/15:86093730

Výsledek na webu

<a href="http://konsys-t.tanger.cz/files/proceedings/20/reports/3076.pdf" target="_blank" >http://konsys-t.tanger.cz/files/proceedings/20/reports/3076.pdf</a>

DOI - Digital Object Identifier

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Jazyk výsledku

angličtina

Název v původním jazyce

Molecular modeling study of clay-based nanocomposite fillers

Popis výsledku v původním jazyce

Kaolinite and montmorillonite particles decorated with TiO2 and ZnO nanoparticles are studied at atomistic level using molecular mechanics approach in Materials Studio modeling environment. TiO2 and ZnO nanoparticles have been prepared having various crystallographic orientations of planes adjacent to the basal surfaces of clays. Mutual nanoparticle-clay interaction energy was calculated and used for a comparison of models of both fillers. Clays can be also used in exfoliated form achieved in this work by the intercalation of urea into the interlayer space. In this part of study, molecular modeling was used as an auxiliary tool and models containing various amount of water and urea molecules in the interlayer space of kaolinite and montmorillonite were prepared. Comparison of data from simulated diffraction analysis of optimized models with experimental data obtained from X-ray powder diffraction analysis of real samples helped to describe the situation in the interlayer space after the intercalation process.

Název v anglickém jazyce

Molecular modeling study of clay-based nanocomposite fillers

Popis výsledku anglicky

Kaolinite and montmorillonite particles decorated with TiO2 and ZnO nanoparticles are studied at atomistic level using molecular mechanics approach in Materials Studio modeling environment. TiO2 and ZnO nanoparticles have been prepared having various crystallographic orientations of planes adjacent to the basal surfaces of clays. Mutual nanoparticle-clay interaction energy was calculated and used for a comparison of models of both fillers. Clays can be also used in exfoliated form achieved in this work by the intercalation of urea into the interlayer space. In this part of study, molecular modeling was used as an auxiliary tool and models containing various amount of water and urea molecules in the interlayer space of kaolinite and montmorillonite were prepared. Comparison of data from simulated diffraction analysis of optimized models with experimental data obtained from X-ray powder diffraction analysis of real samples helped to describe the situation in the interlayer space after the intercalation process.

Druh

D - Stať ve sborníku

CEP obor

JI - Kompositní materiály

OECD FORD obor

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Projekt

Výsledek vznikl pri realizaci vícero projektů. Více informací v záložce Projekty.

Návaznosti

P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)

Rok uplatnění

2015

Kód důvěrnosti údajů

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Název statě ve sborníku

NANOCON 2014: 6th International Conference, November 5th-7th 2014, Hotel Voronez I, Brno, Czech Republic, EU

ISBN

978-80-87294-53-6

ISSN

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e-ISSN

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Počet stran výsledku

6

Strana od-do

77-82

Název nakladatele

Tanger

Místo vydání

Ostrava

Místo konání akce

Brno

Datum konání akce

5. 11. 2014

Typ akce podle státní příslušnosti

WRD - Celosvětová akce

Kód UT WoS článku

000350636300011