Molecular modeling in desing of functional nanostructures

Result code in IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61989100%3A27640%2F09%3A00021846" target="_blank" >RIV/61989100:27640/09:00021846 - isvavai.cz</a>

Result on the web

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DOI - Digital Object Identifier

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Result language

angličtina

Original language name

Molecular modeling in desing of functional nanostructures

Original language description

Molecular modeling using empirical force field represents very efficient tool in structure analysis and in materials design, especially in two cases (1) The supramolecular system is too large for quantum chemical calculations, (2) The diffraction analysis fails due to the disorder in 3D periodicity of crystal structure. Design of functional nanostructures using molecular modeling in Nanotechnology centre VŠB-TU of Ostrava includes three groups of nanomaterials: (1) functional nanostructures based on theinsertion of guest molecules or ions into a suitable inorganic host matrix; (2) nanostructures based on surface modification of suitable host matrix; (3) nanostructures based on self-organization of polar organic molecules. In all these cases the prediction of structure and properties requires the analysis of the host-guest complementarity, i.e. the mutual relationship between the bonding geometry and the charge distribution on the host matrix and guest molecules.

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

JI - Composite materials

OECD FORD branch

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Project

<a href="/en/project/GA205%2F08%2F0869" target="_blank" >GA205/08/0869: Clay minerals as host matrices for functional nanostructures</a><br>

Continuities

Z - Vyzkumny zamer (s odkazem do CEZ)

Publication year

2009

Confidentiality

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

Name of the periodical

Transactions of the VŠB-Technical University of Ostrava - Metallurgical series

ISSN

0474-8484

e-ISSN

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Volume of the periodical

1

Issue of the periodical within the volume

3

Country of publishing house

CZ - CZECH REPUBLIC

Number of pages

4

Pages from-to

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UT code for WoS article

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EID of the result in the Scopus database

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