Molecular modelling of the cationic surfactants on montmorillonite

Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61989100%3A27360%2F08%3A00019529" target="_blank" >RIV/61989100:27360/08:00019529 - isvavai.cz</a>
Result on the web
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DOI - Digital Object Identifier
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Result language
angličtina
Original language name
Molecular modelling of the cationic surfactants on montmorillonite
Original language 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
Czech name
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Czech description
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Project
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Continuities
Z - Vyzkumny zamer (s odkazem do CEZ)<br>S - Specificky vyzkum na vysokych skolach

Publication year
2008
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

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