Molecular modelling of zinc sulphide nanoparticles stabilized by cetyltrimethylammonium bromide

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216208%3A11320%2F14%3A10290898" target="_blank" >RIV/00216208:11320/14:10290898 - isvavai.cz</a>

Nalezeny alternativní kódy

RIV/61989100:27360/14:86093334 RIV/61989100:27710/14:86093334

Výsledek na webu

<a href="http://dx.doi.org/10.2298/JSC131115050K" target="_blank" >http://dx.doi.org/10.2298/JSC131115050K</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.2298/JSC131115050K" target="_blank" >10.2298/JSC131115050K</a>

Jazyk výsledku

angličtina

Název v původním jazyce

Molecular modelling of zinc sulphide nanoparticles stabilized by cetyltrimethylammonium bromide

Popis výsledku v původním jazyce

ZnS nanoparticles stabilized by cetyltrimethylammonium bromide (CTAB) were modelled in the Materials Studio environment. Four types of models with different distances between the ZnS nanoparticles and different amounts of cetyltrimethylammonium (CTA) cations without water and in a water environment were built and characterized by calculation of sublimation energies. The results of the molecular modelling without water showed that the most favourable model consisted of two ZnS nanoparticles with a distance of 8-9 nm separated without immersion of CTAs. On the contrary, the most favourable model in a water environment was composed of ZnS nanoparticles that nearly touched each other. CTA cations exhibited a tendency to be located on the ZnS surface forming sparse covers. The size distributions of the ZnS nanoparticles obtained by transmission electron microscopy (TEM) measurements agreed well with the molecular modelling results.

Název v anglickém jazyce

Molecular modelling of zinc sulphide nanoparticles stabilized by cetyltrimethylammonium bromide

Popis výsledku anglicky

ZnS nanoparticles stabilized by cetyltrimethylammonium bromide (CTAB) were modelled in the Materials Studio environment. Four types of models with different distances between the ZnS nanoparticles and different amounts of cetyltrimethylammonium (CTA) cations without water and in a water environment were built and characterized by calculation of sublimation energies. The results of the molecular modelling without water showed that the most favourable model consisted of two ZnS nanoparticles with a distance of 8-9 nm separated without immersion of CTAs. On the contrary, the most favourable model in a water environment was composed of ZnS nanoparticles that nearly touched each other. CTA cations exhibited a tendency to be located on the ZnS surface forming sparse covers. The size distributions of the ZnS nanoparticles obtained by transmission electron microscopy (TEM) measurements agreed well with the molecular modelling results.

Druh

J_x - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)

CEP obor

CI - Průmyslová chemie a chemické inženýrství

OECD FORD obor

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Projekt

<a href="/cs/project/GAP107%2F11%2F1918" target="_blank" >GAP107/11/1918: Výzkum nanočástic sulfidů zinku a kadmia deponovaných na fylosilikátech pro fotokatalytickou redukci oxidu uhličitého</a><br>

Návaznosti

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

Rok uplatnění

2014

Kód důvěrnosti údajů

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

Název periodika

Journal of the Serbian Chemical Society

ISSN

0352-5139

e-ISSN

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Svazek periodika

79

Číslo periodika v rámci svazku

12

Stát vydavatele periodika

RS - Srbská republika

Počet stran výsledku

15

Strana od-do

1545-1559

Kód UT WoS článku

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EID výsledku v databázi Scopus

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