About: Molecular modelling of the cationic surfactants on montmorillonite

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An Entity of Type : http://linked.opendata.cz/ontology/domain/vavai/Vysledek, within Data Space : linked.opendata.cz associated with source document(s)

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rdf:type	skos:Concept http://linked.opendata.cz/ontology/domain/vavai/Vysledek
Description	An arrangement of cetylpyridinium (CP) cations and cetyltrimethylammonium (CTA) cations on Na-montmorillonite (MMT) surface was studied. The molecular modelling was calculated in Cerius2 and Material Studio modelling environment. The set of initial models were built above 2a x 2b surface unit with different amount of the CP cations (two CP cations and 1 Na cation compensate negative layer charge, more CP cations were compensated by Cl- anions), 55 water molecules and 17 ethanol molecules in different mutual positions and orientations to simulate all possible state space of the investigated models. The same molecular modelling methods were done for CTA cations in 55 water and 17 ethanol molecules. The resultant models with minimum energy are usually characterized with the cation head groups adjacent to the MMT surface. The arrangement of the CP and CTA cations above the MMT surface is quite different but it relates to experimental results obtained from the adsorption [1]. The CP cations are immersed in An arrangement of cetylpyridinium (CP) cations and cetyltrimethylammonium (CTA) cations on Na-montmorillonite (MMT) surface was studied. The molecular modelling was calculated in Cerius2 and Material Studio modelling environment. The set of initial models were built above 2a x 2b surface unit with different amount of the CP cations (two CP cations and 1 Na cation compensate negative layer charge, more CP cations were compensated by Cl- anions), 55 water molecules and 17 ethanol molecules in different mutual positions and orientations to simulate all possible state space of the investigated models. The same molecular modelling methods were done for CTA cations in 55 water and 17 ethanol molecules. The resultant models with minimum energy are usually characterized with the cation head groups adjacent to the MMT surface. The arrangement of the CP and CTA cations above the MMT surface is quite different but it relates to experimental results obtained from the adsorption [1]. The CP cations are immersed in (en)
Title	Molecular modelling of the cationic surfactants on montmorillonite Molecular modelling of the cationic surfactants on montmorillonite (en)
skos:prefLabel	Molecular modelling of the cationic surfactants on montmorillonite Molecular modelling of the cationic surfactants on montmorillonite (en)
skos:notation	RIV/61989100:27360/08:00019529!RIV10-MSM-27360___
http://linked.open...avai/riv/aktivita	S Z
http://linked.open...avai/riv/aktivity	S, Z(MSM6198910016)
http://linked.open...vai/riv/dodaniDat	2010
http://linked.open...aciTvurceVysledku	Praus, Petr
http://linked.open.../riv/druhVysledku	M - Uspořádání (zorganizování) konference
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	380343
http://linked.open...ai/riv/idVysledku	RIV/61989100:27360/08:00019529
http://linked.open...riv/jazykVysledku	eng - angličtina
http://linked.open.../riv/klicovaSlova	Molecular modelling; adsorption; montmorillonite; cationic surfactants (en)
http://linked.open.../riv/klicoveSlovo	cationic surfactants adsorption montmorillonite Molecular modelling
http://linked.open...ontrolniKodProRIV	[2B5FD6EE98F1]
http://linked.open...v/mistoKonaniAkce	Český Krumlov
http://linked.open...in/vavai/riv/obor	JJ
http://linked.open...ichTvurcuVysledku	1 (xsd:int)
http://linked.open...cetTvurcuVysledku	2 (xsd:int)
http://linked.open...ocetUcastnikuAkce	500 (xsd:int)
http://linked.open...nichUcastnikuAkce	250 (xsd:int)
http://linked.open...UplatneniVysledku	2008
http://linked.open...iv/statKonaniAkce	CZ - Česká republika
http://linked.open...iv/tvurceVysledku	Pospíšil, Miroslav Praus, Petr
http://linked.open...vavai/riv/typAkce	WRD - Světová
http://linked.open.../riv/ukonceniAkce	2008-10-01 (xsd:date)
http://linked.open.../riv/zahajeniAkce	2008-09-29 (xsd:date)
http://linked.open...n/vavai/riv/zamer	Syntéza, struktura a vlastnosti nanomateriálů založených na bázi interkalovaných fylosylikátů
http://localhost/t...ganizacniJednotka	27360

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