Non-bond interactions between chlorhexidine diacetate and kaolinite: a molecular modeling study

Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61989100%3A27640%2F15%3A86093732" target="_blank" >RIV/61989100:27640/15:86093732 - isvavai.cz</a>
Alternative codes found
RIV/61989100:27740/15:86093732
Result on the web
<a href="http://konsys-t.tanger.cz/files/proceedings/20/reports/3068.pdf" target="_blank" >http://konsys-t.tanger.cz/files/proceedings/20/reports/3068.pdf</a>
DOI - Digital Object Identifier
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Result language
angličtina
Original language name
Non-bond interactions between chlorhexidine diacetate and kaolinite: a molecular modeling study
Original language description
Chlorhexidine/kaolinite nanocomposite is a phyllosilicate-based material exhibiting antibacterial properties. For further optimization of preparation process and improvement of resulting nanocomposite the structure at an atomistic level should be known more precisely. Present work is focused on molecular modeling using empirical force field of complex systems containing kaolinite matrix (tetrahedral surface, octahedral surface, and edge of kaolinite are taken into account) and chlorhexidine diacetate, urea and water molecules. Accelrys Materials Studio modeling environment was used. The potential energies and non-bond energies of these systems were determined and the mutual chlorhexidine - kaolinite interaction was analyzed. Differences between the surfaces and edge of kaolinite with respect to the adsorption of molecules were found and the results revealed that surfaces of kaolinite are preferred by the molecules. Results also show the influence of water and urea molecules on the chlorhexidine - kaolinite interactions.
Czech name
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Czech description
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Project
<a href="/en/project/ED1.1.00%2F02.0070" target="_blank" >ED1.1.00/02.0070: IT4Innovations Centre of Excellence</a><br>
Continuities
P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)<br>S - Specificky vyzkum na vysokych skolach

Publication year
2015
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

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
644-649
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
000350636300111

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