On the molecular modelling structure of the Egyptian soil/sediment in River Nile Delta region
Ibrahim, Medhat; Kholmurodov, Kholmirzo T.; Fadeikina, Irina N.; Morzhuhina, Svetlana V.; Popova, Evgeniya S.; Prof. Dr. Hanan Gouda Abdelwahab Ahmed Elhaes; Mahmoud, Abdel Aziz;
Abstract
Copyright © 2017 American Scientific Publishers All rights reserved. Soil in Delta region in Egypt is transported by the Nile during the flood. The present work is conducted to present general model of soil in delta region based upon experimental data given by FTIR spectroscopy. Accordingly, density functional theory at B3LYP/6-31g(d,p) level was used to study the soil model. The model is described as a composite of divalent heavy metals (zinc) interacted with two hydrocarbon chains; Aluminium hydroxide interacted with hydrocarbon chain and finally adsorption of aromatic structure upon silicon dioxide. The overall mixture is hydrated with 11 water molecules. The calculated total dipole moment was found 23.3651 Debye while the band gap energy was calculated as 0.4993 eV, both physical quantities dedicate the soil for further interactions in its surrounding environment.
Other data
| Title | On the molecular modelling structure of the Egyptian soil/sediment in River Nile Delta region | Authors | Ibrahim, Medhat; Kholmurodov, Kholmirzo T.; Fadeikina, Irina N.; Morzhuhina, Svetlana V.; Popova, Evgeniya S.; Prof. Dr. Hanan Gouda Abdelwahab Ahmed Elhaes ; Mahmoud, Abdel Aziz | Keywords | B3LYP/6-31g(d,p);Soil;Sediment;Nile delta | Issue Date | 1-Aug-2017 | Journal | Journal of Computational and Theoretical Nanoscience | ISSN | 15461955 | DOI | 10.1166/jctn.2017.6797 | Scopus ID | 2-s2.0-85028051336 |
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