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Article
Nano Crystalline Titania Powders as Enhancement for 2-(2-Nitrobenzylidene) Hydrazinecarbothioamide as Corrosion Inhibitor

Author: Zeyad Fadhil
Journal: Al-Nahrain Journal of Science مجلة النهرين للعلوم ISSN: (print)26635453,(online)26635461 Year: 2017 Volume: 20 Issue: 3 Pages: 1-5
Publisher: Al-Nahrain University جامعة النهرين

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Abstract

The present investigation, represent arranging of nano-sized TiO2 powder by method for sol-gel strategy through precursor hydrolysis of Titanium isopropoxide. Morphological reviews gained from SEM micrograph showed the particles with the round shapes are Anatase in nature. Crystalline size of TiO2 powder has procured is 50-75 nm for Anatase at 550 ºC by controlling the sharpness. Weight lessening system has been used to consider the disintegration prevention effectiveness of 2-(2-nitrobenzylidene) hydrazinecarbothioamide enhanced by TiO2 in HCl course of action. The results show that 2-(2-nitrobenzylidene) hydrazinecarbothioamide with TiO2 raise the disintegration productivity from 87 to 96%. Disintegration obstacle viability increases with growing concentration of inhibitor and it moreover augments with extending joining of TiO2

Keywords

TiO2 --- titania --- Surface --- Erosion.


Article
DFT Based Simulations Study for Comparative Prediction of Reactivity and Stability of Thiadiazoles

Authors: Zeyad Fadhil --- Anwar Hussein
Journal: Al-Nahrain Journal of Science مجلة النهرين للعلوم ISSN: (print)26635453,(online)26635461 Year: 2016 Volume: 19 Issue: 4 Pages: 26-31
Publisher: Al-Nahrain University جامعة النهرين

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Abstract

HOMO and LUMO energies and thermodynamics of a set of thiadiazoles have been evaluated based on Density Functional Theory (DFT) at B3LYP level of theory at 6-31G* in the Gaussian program. The results of HOMO density of frontier orbitals indicate that thiadiaoles, sequence of donor ability is in the order, 2-methyl-1,3,4-thiadiazole > 2,5-dimethyl-1,3,4-thiadiazole > 5-methyl-1,3,4-thiadiazol-2-amine > 1,3,4-thiadiazol-2-amine > 1,3,4-thiadiazole-2,5-diamine. The electron charge density allowed to find out different molecular properties such us the electrostatic potential and the dipole moment, which were finally subject to a comparison leading to a good match obtained between studied molecules. The intramolecular charge transfer has also been confirmed by an HOMO-LUMO analysis.

طاقات أعلى مدار جزيئي مشغول وطاقات أدنى مدارجزيئي غير مشغول والتي يرمز له اختصا ا ر HOMOو LUMO للمدا ا رت الجزيئية من حيث شغلها بالإلكتروناتلمجموعة من الثايوديازولات تم تقيمها بالاعتماد على نظريةدالة الحالة Density Functional Theory (DFT)باستخدام المستوى B3LYP level of theory at 6-31G* باستخدام برنامج كاوسين Gaussian program .نتائج ال HOMO و LUMO للجزيئات المدروسة اعتماداعلة قابلية هبة الالكترونات والاستق ا ررية بالترتيب التالي . 2-methyl-1,3,4-thiadiazole > 2,5-dimethyl-1,3,4-thiadiazole > 5-methyl-1,3,4-thiadiazol-2-amine > 1,3,4-thiadiazol-2-amine > 1,3,4-thiadiazole-2,5-diamine. . ان كثافة شحنة الإلكترونسمحت بمعرفة الخصائص الجزيئية المختلفة مثل ثنائيالقطب وغيرها من الدوال والتي كانت في النهاية حققت معرفةتامة لنا لعلاقات الجزيئات المدروسة وتاثير المجاميعالمعوضة والتي شملتها الد ا رسة

Keywords

Thiadiazole --- DFT --- HOMO --- LUMO

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