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

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rdf:type	skos:Concept http://linked.opendata.cz/ontology/domain/vavai/Vysledek
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 molecular modelling 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 Cerius2 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, repeal phenol molecules from MMT. In the case of TMA-MMT, lower amount of water near a silicate layer caused decrease of the aniline adsorption and, on the contrary, increase of the phenol adsorption. 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 molecular modelling 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 Cerius2 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, repeal phenol molecules from MMT. In the case of TMA-MMT, lower amount of water near a silicate layer caused decrease of the aniline adsorption and, on the contrary, increase of the phenol adsorption. (en)
Title	Adsorption of Phenol and Aniline on Natural and Organically Modified Montmorillonite: Experiment and Molecular Modelling Adsorption of Phenol and Aniline on Natural and Organically Modified Montmorillonite: Experiment and Molecular Modelling (en)
skos:prefLabel	Adsorption of Phenol and Aniline on Natural and Organically Modified Montmorillonite: Experiment and Molecular Modelling Adsorption of Phenol and Aniline on Natural and Organically Modified Montmorillonite: Experiment and Molecular Modelling (en)
skos:notation	RIV/61989100:27360/11:86080814!RIV12-GA0-27360___
http://linked.open...avai/predkladatel	Fakulta metalurgie a materiálového inženýrství
http://linked.open...avai/riv/aktivita	P Z
http://linked.open...avai/riv/aktivity	P(ED0040/01/01), P(GA205/08/0869), P(GD202/09/H041), Z(MSM0021620835)
http://linked.open...iv/cisloPeriodika	11
http://linked.open...vai/riv/dodaniDat	2012
http://linked.open...aciTvurceVysledku	Praus, Petr
http://linked.open.../riv/druhVysledku	J - Článek v odborném periodiku
http://linked.open...iv/duvernostUdaju	S - Úplné a pravdivé údaje nepodléhající ochraně podle zvláštních právních předpisů
http://linked.open...titaPredkladatele	Vysoká škola báňská - Technická univerzita Ostrava / Fakulta metalurgie a materiálového inženýrství
http://linked.open...dnocenehoVysledku	184698
http://linked.open...ai/riv/idVysledku	RIV/61989100:27360/11:86080814
http://linked.open...riv/jazykVysledku	eng - angličtina
http://linked.open.../riv/klicovaSlova	montmorillonite, phenol, aniline, tetramethylammonium, adsorption. (en)
http://linked.open.../riv/klicoveSlovo	phenol adsorption. aniline montmorillonite tetramethylammonium
http://linked.open...odStatuVydavatele	GB - Spojené království Velké Británie a Severního Irska
http://linked.open...ontrolniKodProRIV	[8B6CEF4980B3]
http://linked.open...i/riv/nazevZdroje	Molecular Simulation
http://linked.open...in/vavai/riv/obor	JI
http://linked.open...ichTvurcuVysledku	1 (xsd:int)
http://linked.open...cetTvurcuVysledku	3 (xsd:int)
http://linked.open...vavai/riv/projekt	Regional materials science and technology centre Clay minerals as host matrices for functional nanostructures Physics of nanostructures
http://linked.open...UplatneniVysledku	2011
http://linked.open...v/svazekPeriodika	37
http://linked.open...iv/tvurceVysledku	Pospíšil, Miroslav Praus, Petr Veteška, Marek
http://linked.open...ain/vavai/riv/wos	000294340300008
http://linked.open...n/vavai/riv/zamer	Fyzika molekulárních, makromolekulárních a biologických systémů
issn	0892-7022
number of pages	11 (xsd:int)
http://bibframe.org/vocab/doi	10.1080/08927022.2011.582106
http://localhost/t...ganizacniJednotka	27360
is http://linked.open...avai/riv/vysledek of	Adsorption of Phenol and Aniline on Natural and Organically Modified Montmorillonite: Experiment and Molecular Modelling Adsorption of Phenol and Aniline on Natural and Organically Modified Montmorillonite: Experiment and Molecular Modelling

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