Structure and stability of kaolinite/TiO2 nanocomposite: DFT and MM computations

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216208%3A11320%2F12%3A10109644" target="_blank" >RIV/00216208:11320/12:10109644 - isvavai.cz</a>

Nalezeny alternativní kódy

RIV/61989100:27640/12:86082129

Výsledek na webu

<a href="http://dx.doi.org/10.1007/s00894-011-1278-y" target="_blank" >http://dx.doi.org/10.1007/s00894-011-1278-y</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1007/s00894-011-1278-y" target="_blank" >10.1007/s00894-011-1278-y</a>

Jazyk výsledku

angličtina

Název v původním jazyce

Structure and stability of kaolinite/TiO2 nanocomposite: DFT and MM computations

Popis výsledku v původním jazyce

The adhesion of TiO2 (anatase structure) nanoparticles to kaolinite substrate was investigated using molecular modeling. Universal force field computation, density function theory computation, and a combination of both two approaches were used.This studyenabled the adhesion energy for the TiO2/kaolinite nanocomposite to be estimated, and revealed the preferred orientation of the TiO2 nanoparticles on the kaolinite substrate. The results of all three levels of computation were compared in order to showthat the accuracy of universal force field computations is sufficient in this context. The role of nanoparticle size and the importance of the nanoparticle-substrate bonding contribution are presented here and discussed. A comparison of the molecular modeling results with scanning electron microscopy observations showed that the results of the modeling were consistent with the experimental data, and that this approach can be used to help characterize nanocomposites of the nanoparticle/ph

Název v anglickém jazyce

Structure and stability of kaolinite/TiO2 nanocomposite: DFT and MM computations

Popis výsledku anglicky

The adhesion of TiO2 (anatase structure) nanoparticles to kaolinite substrate was investigated using molecular modeling. Universal force field computation, density function theory computation, and a combination of both two approaches were used.This studyenabled the adhesion energy for the TiO2/kaolinite nanocomposite to be estimated, and revealed the preferred orientation of the TiO2 nanoparticles on the kaolinite substrate. The results of all three levels of computation were compared in order to showthat the accuracy of universal force field computations is sufficient in this context. The role of nanoparticle size and the importance of the nanoparticle-substrate bonding contribution are presented here and discussed. A comparison of the molecular modeling results with scanning electron microscopy observations showed that the results of the modeling were consistent with the experimental data, and that this approach can be used to help characterize nanocomposites of the nanoparticle/ph

Druh

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

CEP obor

BJ - Termodynamika

OECD FORD obor

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Projekt

<a href="/cs/project/GAP108%2F11%2F1057" target="_blank" >GAP108/11/1057: Příprava, struktura a vlastnosti nanokompozitů vodivý polymer/fylosilikát</a><br>

Návaznosti

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

Rok uplatnění

2012

Kód důvěrnosti údajů

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

Název periodika

Journal of Molecular Modeling

ISSN

1610-2940

e-ISSN

—

Svazek periodika

18

Číslo periodika v rámci svazku

6

Stát vydavatele periodika

DE - Spolková republika Německo

Počet stran výsledku

10

Strana od-do

2689-2698

Kód UT WoS článku

000304621400040

EID výsledku v databázi Scopus

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