Structure analysis of the interlayer space of vermiculite / chlorhexidine nanocomposite using molecular modeling

Kód výsledku v 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>

Výsledek na webu

—

DOI - Digital Object Identifier

—

Jazyk výsledku

angličtina

Název v původním jazyce

Structure analysis of the interlayer space of vermiculite / chlorhexidine nanocomposite using molecular modeling

Popis výsledku v původním jazyce

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.

Název v anglickém jazyce

Structure analysis of the interlayer space of vermiculite / chlorhexidine nanocomposite using molecular modeling

Popis výsledku anglicky

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.

Druh

D - Stať ve sborníku

CEP obor

JI - Kompositní materiály

OECD FORD obor

—

Projekt

<a href="/cs/project/ED1.1.00%2F02.0070" target="_blank" >ED1.1.00/02.0070: Centrum excelence IT4Innovations</a><br>

Návaznosti

P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)<br>S - Specificky vyzkum na vysokych skolach

Rok uplatnění

2012

Kód důvěrnosti údajů

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

Název statě ve sborníku

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

—

e-ISSN

—

Počet stran výsledku

5

Strana od-do

569-573

Název nakladatele

Tanger

Místo vydání

Ostrava

Místo konání akce

Brno

Datum konání akce

23. 10. 2012

Typ akce podle státní příslušnosti

EUR - Evropská akce

Kód UT WoS článku

000333697100104