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

Result code in 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>

Alternative codes found

RIV/61989100:27640/12:86082129

Result on the web

<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>

Result language

angličtina

Original language name

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

Original language description

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

Czech name

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Czech description

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Type

J_x - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)

CEP classification

BJ - Thermodynamics

OECD FORD branch

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Project

<a href="/en/project/GAP108%2F11%2F1057" target="_blank" >GAP108/11/1057: Synthesis, structure and properties of nanocomposites conducting polymer/phyllosilicate</a><br>

Continuities

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

Publication year

2012

Confidentiality

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

Name of the periodical

Journal of Molecular Modeling

ISSN

1610-2940

e-ISSN

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Volume of the periodical

18

Issue of the periodical within the volume

6

Country of publishing house

DE - GERMANY

Number of pages

10

Pages from-to

2689-2698

UT code for WoS article

000304621400040

EID of the result in the Scopus database

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