Adsorption of Phenol and Aniline on Natural and Organically Modified Montmorillonite: Experiment and Molecular Modelling
The result's identifiers
Result code in 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>
Alternative codes found
RIV/61989100:27360/11:86080814
Result on the web
<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>
Alternative languages
Result language
angličtina
Original language name
Adsorption of Phenol and Aniline on Natural and Organically Modified Montmorillonite: Experiment and Molecular Modelling
Original language description
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
Czech name
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Czech description
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Classification
Type
J<sub>x</sub> - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)
CEP classification
CF - Physical chemistry and theoretical chemistry
OECD FORD branch
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Result continuities
Project
Result was created during the realization of more than one project. More information in the Projects tab.
Continuities
P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)<br>Z - Vyzkumny zamer (s odkazem do CEZ)
Others
Publication year
2011
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
Molecular Simulation
ISSN
0892-7022
e-ISSN
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Volume of the periodical
37
Issue of the periodical within the volume
11
Country of publishing house
GB - UNITED KINGDOM
Number of pages
12
Pages from-to
964-974
UT code for WoS article
000294340300008
EID of the result in the Scopus database
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