Molecular modeling study of clay-based nanocomposite fillers
The result's identifiers
Result code in 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>
Alternative codes found
RIV/61989100:27740/15:86093730
Result on the web
<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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Alternative languages
Result language
angličtina
Original language name
Molecular modeling study of clay-based nanocomposite fillers
Original language description
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.
Czech name
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Czech description
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Classification
Type
D - Article in proceedings
CEP classification
JI - Composite materials
OECD FORD branch
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Result continuities
Project
Result was created during the realization of more than one project. More information in the Projects tab.
Continuities
P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)
Others
Publication year
2015
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Article name in the collection
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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Number of pages
6
Pages from-to
77-82
Publisher name
Tanger
Place of publication
Ostrava
Event location
Brno
Event date
Nov 5, 2014
Type of event by nationality
WRD - Celosvětová akce
UT code for WoS article
000350636300011