Determination of selected cetyltrimethylammonium halide parameters by molecular modeling. Study of...
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POSTER PRESENTATION Open Access Determination of selected cetyltrimethylammonium halide parameters by molecular modeling. Study of their adsorption on montmorillonite Bekhelifa Leila, Zizi Zahia * , Hallouch Mustapha, BenAhmed Abdellatif From 9th German Conference on Chemoinformatics Fulda, Germany. 10-12 November 2013 There are new chemical substances that increase the strength of washing products such as surfactants. How- ever, these products are not biodegradable and can all be found in surface water, groundwater. Cationic surfac- tants are one of the pollutants of greatest danger to man is his environment. Therefore, we have determined some parameters of three cationic surfactants by mole- cular modeling, using the CHEM 3D bio. We, therefore, optimized geometries and minimized the energy of cetyltrimethylammonium chloride (CTAC), the cetyltri- methylammonium bromide (CTAB) and cetyltrimethy- lammonium iodide (CTAI) by molecular mechanics. we calculated the size of these molecules and their molecu- lar partition coefficients and their ovalities using mole- cular dynamics. The results showed that the three pollutants are adsorbed on Mt (natural), Mt (Mg) and Mt (Ca) and are not adsorbed on Mt (Na). Mt (K) can adsorb only CTAC. The values of the partition coeffi- cient of the three surfactants are equal to unity. The cationic surfactants studied are highly hydrophilic and spend very little through a membrane. Al so, these values showed that these surfactants are much more soluble in water than in octanol. Both surfactants, CTAB and CTAI have the highest ovality values. They can therefore more easily approach a spheric or cylind- ric form. CTAC has the lowest ovality, it presents more difficulty to approach a spherical or cylindrical shape. Published: 11 March 2014 doi:10.1186/1758-2946-6-S1-P1 Cite this article as: Leila et al.: Determination of selected cetyltrimethylammonium halide parameters by molecular modeling. Study of their adsorption on montmorillonite. Journal of Cheminformatics 2014 6(Suppl 1):P1. Open access provides opportunities to our colleagues in other parts of the globe, by allowing anyone to view the content free of charge. Publish with ChemistryCentral and every scientist can read your work free of charge W. Jeffery Hurst, The Hershey Company. available free of charge to the entire scientific community peer reviewed and published immediately upon acceptance cited in PubMed and archived on PubMed Central yours you keep the copyright Submit your manuscript here: http://www.chemistrycentral.com/manuscript/ * Correspondence: [email protected] Laboratory of Materials and Catalysis, Chemistry Department, Faculty of Sciences, Hai larbi Ben M’hidi BP 89 University of Sidi- Bel – Abbes; SIDI BEL ABBES, 22000, Algeria Leila et al. Journal of Cheminformatics 2014, 6(Suppl 1):P1 http://www.jcheminf.com/content/6/S1/P1 © 2014 Leila et al; licensee Chemistry Central Ltd. This is an Open Access article distributed under the terms of the Creative Commons Attribution License (http://creativecommons.org/licenses/by/2.0), which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited. The Creative Commons Public Domain Dedication waiver (http:// creativecommons.org/publicdomain/zero/1.0/) applies to the data made available in this article, unless otherwise stated.
Transcript of Determination of selected cetyltrimethylammonium halide parameters by molecular modeling. Study of...
POSTER PRESENTATION Open Access
Determination of selected cetyltrimethylammoniumhalide parameters by molecular modeling. Study oftheir adsorption on montmorilloniteBekhelifa Leila, Zizi Zahia*, Hallouch Mustapha, BenAhmed Abdellatif
From 9th German Conference on ChemoinformaticsFulda, Germany. 10-12 November 2013
There are new chemical substances that increase thestrength of washing products such as surfactants. How-ever, these products are not biodegradable and can allbe found in surface water, groundwater. Cationic surfac-tants are one of the pollutants of greatest danger toman is his environment. Therefore, we have determinedsome parameters of three cationic surfactants by mole-cular modeling, using the CHEM 3D bio. We, therefore,optimized geometries and minimized the energy ofcetyltrimethylammonium chloride (CTAC), the cetyltri-methylammonium bromide (CTAB) and cetyltrimethy-lammonium iodide (CTAI) by molecular mechanics. wecalculated the size of these molecules and their molecu-lar partition coefficients and their ovalities using mole-cular dynamics. The results showed that the threepollutants are adsorbed on Mt (natural), Mt (Mg) andMt (Ca) and are not adsorbed on Mt (Na). Mt (K) canadsorb only CTAC. The values of the partition coeffi-cient of the three surfactants are equal to unity. Thecationic surfactants studied are highly hydrophilic andspend very little through a membrane. Al so, thesevalues showed that these surfactants are much moresoluble in water than in octanol. Both surfactants,CTAB and CTAI have the highest ovality values. Theycan therefore more easily approach a spheric or cylind-ric form. CTAC has the lowest ovality, it presents moredifficulty to approach a spherical or cylindrical shape.
Published: 11 March 2014
doi:10.1186/1758-2946-6-S1-P1Cite this article as: Leila et al.: Determination of selectedcetyltrimethylammonium halide parameters by molecular modeling. Studyof their adsorption on montmorillonite. Journal of Cheminformatics 20146(Suppl 1):P1.
Open access provides opportunities to our colleagues in other parts of the globe, by allowing
anyone to view the content free of charge.
Publish with ChemistryCentral and everyscientist can read your work free of charge
W. Jeffery Hurst, The Hershey Company.
available free of charge to the entire scientific communitypeer reviewed and published immediately upon acceptancecited in PubMed and archived on PubMed Centralyours you keep the copyright
Submit your manuscript here:http://www.chemistrycentral.com/manuscript/
* Correspondence: [email protected] of Materials and Catalysis, Chemistry Department, Faculty ofSciences, Hai larbi Ben M’hidi BP 89 University of Sidi- Bel – Abbes; SIDI BELABBES, 22000, Algeria
Leila et al. Journal of Cheminformatics 2014, 6(Suppl 1):P1http://www.jcheminf.com/content/6/S1/P1
© 2014 Leila et al; licensee Chemistry Central Ltd. This is an Open Access article distributed under the terms of the Creative CommonsAttribution License (http://creativecommons.org/licenses/by/2.0), which permits unrestricted use, distribution, and reproduction inany medium, provided the original work is properly cited. The Creative Commons Public Domain Dedication waiver (http://creativecommons.org/publicdomain/zero/1.0/) applies to the data made available in this article, unless otherwise stated.
