Structure analysis of the interlayer space of vermiculite / chlorhexidine nanocomposite using molecular modeling
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61989100%3A27640%2F12%3A86084642" target="_blank" >RIV/61989100:27640/12:86084642 - isvavai.cz</a>
Result on the web
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DOI - Digital Object Identifier
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Alternative languages
Result language
angličtina
Original language name
Structure analysis of the interlayer space of vermiculite / chlorhexidine nanocomposite using molecular modeling
Original language description
The aim of this work is to give closer information about structure of Na-vermiculite/chlorhexidine diacetate antibacterial nanocomposite. Special attention has been paid to the orientation of the molecules of chlorhexidine in the vermiculite interlayer space. Molecular modeling using empirical force field in Accelrys Materials Studio modeling environment was performed in this study and obtained results were confronted with available experimental data of real samples. Molecular modeling revealed that increasing interlayer distance of vermiculite in dependence on increasing number of chlorhexidine cations in the vermiculite interlayer space is not caused by simply higher amount of chlorhexidine cations but by the different space arrangement. Molecular modeling results also led to the conclusion that it is the vermiculite surface which is primarily responsible for the modulation of antibacterial properties of vermiculite/chlorhexidine diacetate nanocomposite.
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
<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
Others
Publication year
2012
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 2012 : 4th international conference : conference proceedings : October 23rd-25th 2012, hotel Voroněž I, Brno, Czech Republic, EU
ISBN
978-80-87294-35-2
ISSN
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e-ISSN
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Number of pages
5
Pages from-to
569-573
Publisher name
Tanger
Place of publication
Ostrava
Event location
Brno
Event date
Oct 23, 2012
Type of event by nationality
EUR - Evropská akce
UT code for WoS article
000333697100104