Structural description and properties of Mg2Al-layered double hydroxides intercalated with the fluvastin anions solved by molecular simulation methods

Result code in IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216208%3A11320%2F18%3A10385553" target="_blank" >RIV/00216208:11320/18:10385553 - 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

Structural description and properties of Mg2Al-layered double hydroxides intercalated with the fluvastin anions solved by molecular simulation methods

Original language description

We present the structure analysis of Mg2Al layered double hydroxides intercalated by fluvastatin anions based on published experimental data and show the advantages of molecular simulation methods for description of complex organo-clay hybrid materials. Models with different arrangements of intercalated fluvastatin anions, which fully compensate the positive charge of the LDH layers, were calculated. All presented models were analysed by calculated XRD patterns, basal spacing, and free volumes calculations to describe different behaviour and properties between individual models with different arrangement of the fluvastatin anions. Based on total energy values bilayer and pseudobilayer models are preferred with respect to monolayer models. Calculated results were thoroughly compared to published experimental data and a detail comparison between experimental and calculation X-ray data is presented. It was shown that calculated patterns for monolayer and bilayer arrangement do not reach a good agreement with experimental diffraction data so as the basal spacings. In opposite of this calculated XRD patterns proved a pseudobilayer arrangement with mixture of flat and tilted positions of fluvastatin anions in the interlayer space as well as equal distribution of water molecules in the interlayer among fluvastatin anions.

Czech name

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Czech description

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Type

J_ost - Miscellaneous article in a specialist periodical

CEP classification

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OECD FORD branch

10403 - Physical chemistry

Project

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Continuities

S - Specificky vyzkum na vysokych skolach

Publication year

2018

Confidentiality

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

Name of the periodical

Materials Structure in Chemistry, Biology Physics and Technology

ISSN

1211-5894

e-ISSN

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Volume of the periodical

25

Issue of the periodical within the volume

3

Country of publishing house

CZ - CZECH REPUBLIC

Number of pages

6

Pages from-to

151-156

UT code for WoS article

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EID of the result in the Scopus database

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