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

Kód výsledku v 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>

Výsledek na webu

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DOI - Digital Object Identifier

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Jazyk výsledku

angličtina

Název v původním jazyce

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

Popis výsledku v původním jazyce

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.

Název v anglickém jazyce

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

Popis výsledku anglicky

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.

Druh

J_ost - Ostatní články v recenzovaných periodicích

CEP obor

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OECD FORD obor

10403 - Physical chemistry

Projekt

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Návaznosti

S - Specificky vyzkum na vysokych skolach

Rok uplatnění

2018

Kód důvěrnosti údajů

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

Název periodika

Materials Structure in Chemistry, Biology Physics and Technology

ISSN

1211-5894

e-ISSN

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Svazek periodika

25

Číslo periodika v rámci svazku

3

Stát vydavatele periodika

CZ - Česká republika

Počet stran výsledku

6

Strana od-do

151-156

Kód UT WoS článku

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EID výsledku v databázi Scopus

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