Adsorption of Phenol and Aniline on Natural and Organically Modified Montmorillonite: Experiment and Molecular Modelling

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216208%3A11320%2F11%3A10109180" target="_blank" >RIV/00216208:11320/11:10109180 - isvavai.cz</a>

Nalezeny alternativní kódy

RIV/61989100:27360/11:86080814

Výsledek na webu

<a href="http://dx.doi.org/10.1080/08927022.2011.582106" target="_blank" >http://dx.doi.org/10.1080/08927022.2011.582106</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1080/08927022.2011.582106" target="_blank" >10.1080/08927022.2011.582106</a>

Jazyk výsledku

angličtina

Název v původním jazyce

Adsorption of Phenol and Aniline on Natural and Organically Modified Montmorillonite: Experiment and Molecular Modelling

Popis výsledku v původním jazyce

Natural and intercalated Wyoming montmorillonite (MMT) with the tetramethylammonium (TMA) cations were used for the adsorption of phenol and aniline. Laboratory experiments characterised by adsorption isotherms were compared with the results of molecularmodelling simulations. Aniline adsorbed itself strongly on MMT; while using the TMA intercalates (TMA-MMT), its adsorption decreased. On the contrary, the adsorption of phenol on TMA-MMT was moderately higher than on the MMT surface. The MMT surface models were described by empirical force field used in molecular mechanics and dynamics. The Burchart-Universal force field was used in the Cerius(2) modelling environment. The modelling results revealed the important role of water forming a moderately concentrated layer on the pure MMT surface. Water molecules enable the adsorption of aniline on MMT and, on the contrary, repel phenol molecules from MMT. In the case of TMA-MMT, lower amount of water near a silicate layer caused decrease in

Název v anglickém jazyce

Adsorption of Phenol and Aniline on Natural and Organically Modified Montmorillonite: Experiment and Molecular Modelling

Popis výsledku anglicky

Natural and intercalated Wyoming montmorillonite (MMT) with the tetramethylammonium (TMA) cations were used for the adsorption of phenol and aniline. Laboratory experiments characterised by adsorption isotherms were compared with the results of molecularmodelling simulations. Aniline adsorbed itself strongly on MMT; while using the TMA intercalates (TMA-MMT), its adsorption decreased. On the contrary, the adsorption of phenol on TMA-MMT was moderately higher than on the MMT surface. The MMT surface models were described by empirical force field used in molecular mechanics and dynamics. The Burchart-Universal force field was used in the Cerius(2) modelling environment. The modelling results revealed the important role of water forming a moderately concentrated layer on the pure MMT surface. Water molecules enable the adsorption of aniline on MMT and, on the contrary, repel phenol molecules from MMT. In the case of TMA-MMT, lower amount of water near a silicate layer caused decrease in

Druh

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

CEP obor

CF - Fyzikální chemie a teoretická chemie

OECD FORD obor

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Projekt

Výsledek vznikl pri realizaci vícero projektů. Více informací v záložce Projekty.

Návaznosti

P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)<br>Z - Vyzkumny zamer (s odkazem do CEZ)

Rok uplatnění

2011

Kód důvěrnosti údajů

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

Název periodika

Molecular Simulation

ISSN

0892-7022

e-ISSN

—

Svazek periodika

37

Číslo periodika v rámci svazku

11

Stát vydavatele periodika

GB - Spojené království Velké Británie a Severního Irska

Počet stran výsledku

12

Strana od-do

964-974

Kód UT WoS článku

000294340300008

EID výsledku v databázi Scopus

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