Preferred Language
Articles
/
jmracpc-250
GEOMETRY OPTIMIZATION OF COUPLING ALLIN -METFORMIN USING DFT/B3LYP MOLECULAR MODELLING TECHNIQUE: GEOMETRY OPTIMIZATION OF COUPLING ALLIN -METFORMIN USING DFT/B3LYP MOLECULAR MODELLING TECHNIQUE
...Show More Authors

This researchpaper includes the incorporation of Alliin at various energy levels and angles 

With Metformin using Gaussian 09 and Gaussian view 06. Two computers were used in this work. Samples were generated to draw, integrate, simulate and measure the value of the potential energy surface by means of which the lowest energy value was (-1227.408au). The best correlation compound was achieved between Alliin and Metformin through the low energy values where the best place for metformin to bind was through (CH2-).  This is considered to be very useful for the industrial application of drugs.

This level of calculation was used for physical and quantum properties such as total energy, HOMO and LUMO orbitals energies, and power gap. Besides, the calculation of FT-IR spectra in the range 400-4000 cm-1 was calculated in addition to the essential vibrational frequencies and the intensity of the vibrational bands. Moreover, the chemical displacement of the 1H and 13C NMR of the compound in the ground state was studied.

View Publication Preview PDF
Quick Preview PDF
Publication Date
Mon Jan 30 2023
Journal Name
Iraqi Journal Of Science
Study the Effect of Oxygen on Coronene Electronic and Spectroscopic Properties via the Density Functional Theory (DFT)
...Show More Authors

    The electronic properties (such as energy gap HOMO levels. LUMO levels, density of state and density of bonds in addition to spectroscopic properties like IR spectra, Raman spectra, force constant and reduced masses as a function of frequency) of coronene C24 and reduced graphene oxide C24OX , where x=1-5, were studied.. The  methodology employed was  Density Functional Theory (DFT) with Hybrid function B3LYP and 6-311G** basis sets. The energy gap was calculated for C24 to be 3.5 eV and for C24Ox was from 0.89 to 1.6862 eV  for x=1-5 ,respectively.   These energy gaps values are comparable to the measured gap of Graphene (1-2.2 eV). The spectroscopic properties were  compared with experimental measurements, specificall

... Show More
View Publication
Scopus (2)
Crossref (2)
Scopus Crossref
Publication Date
Mon Jul 11 2022
Journal Name
Aip Conference Proceedings
Gas lift optimization: A review
...Show More Authors

Optimization of gas lift plays a substantial role in production and maximizing the net present value of the investment of oil field projects. However, the application of the optimization techniques in gas lift project is so complex because many decision variables, objective functions and constraints are involved in the gas lift optimization problem. In addition, many computational ways; traditional and modern, have been employed to optimize gas lift processes. This research aims to present the developing of the optimization techniques applied in the gas lift. Accordingly, the research classifies the applied optimization techniques, and it presents the limitations and the range of applications of each one to get an acceptable level of accura

... Show More
Scopus (6)
Crossref (5)
Scopus Crossref
Publication Date
Mon Jul 11 2022
Journal Name
Aip Conference Proceedings
Well placement optimization: A review
...Show More Authors

Optimization of well placement plays a considerable role in the production and maximizing the net present value of the investment of oil field developments. However, the application of the optimization techniques in well placement developments is so complicated because many decision variables, objective functions, and constraints are involved in the well placement optimization case. Furthermore, many computational techniques; conventional and non-conventional, have been utilized to optimize well placement operations. This study displays the advancement of the optimization methods applied in the well placement. Subsequently, the study assorted the applied optimization methods, and it demonstrates the restriction and the range of implementati

... Show More
Scopus (13)
Crossref (7)
Scopus Crossref
Publication Date
Mon Oct 10 2022
Journal Name
International Journal Of Mathematics In Operational Research
Modelling time-series process of an agricultural crop production process by EWMA quality control chart
...Show More Authors

View Publication
Scopus (2)
Crossref (2)
Scopus Crossref
Publication Date
Mon Jan 01 2018
Journal Name
Matec Web Of Conferences
Assessing the performance of commercial Agisoft PhotoScan software to deliver reliable data for accurate3D modelling
...Show More Authors

3D models delivered from digital photogrammetric techniques have massively increased and developed to meet the requirements of many applications. The reliability of these models is basically dependent on the data processing cycle and the adopted tool solution in addition to data quality. Agisoft PhotoScan is a professional image-based 3D modelling software, which seeks to create orderly, precise n 3D content from fixed images. It works with arbitrary images those qualified in both controlled and uncontrolled conditions. Following the recommendations of many users all around the globe, Agisoft PhotoScan, has become an important source to generate precise 3D data for different applications. How reliable is this data for accurate 3D mo

... Show More
View Publication
Scopus (22)
Crossref (23)
Scopus Clarivate Crossref
Publication Date
Fri May 15 2020
Journal Name
Egyptian Journal Of Chemistry
Application of Response Surface Methodology for Optimization of Phenol Removal from Simulated Wastewater using Rotating Tubular Packed bed Electrochemical Reactor
...Show More Authors

View Publication
Scopus (4)
Crossref (2)
Scopus Clarivate Crossref
Publication Date
Wed Dec 13 2017
Journal Name
Al-khwarizmi Engineering Journal
Optimization of Friction Stir Welding Process Parameters of Dissimilar AA2024-T3 and AA7075-T73 Aluminum Alloys by Using Taguchi Method
...Show More Authors

The aim of present study is to determine the optimum parameters of friction stir welding process and known the most important parameter along with percentage contribution of each parameter which effect on tensile strength and joint efficiency of FS welded joint of  dissimilar aluminum alloys AA2024-T3 and AA7075-T73 of 3 mm thick plates by applied specific number of experiments using Taguchi method .AA2024 was placed on the advancing side and AA7075 on the retreating side. FSW was achieved under three different rotation speeds (898, 1200 and 1710) rpm, three different welding speeds (20, 45 and 69) mm\min , three different pin profiles (cylindrical, threaded cylindrical and cone) and tool tilt angle 2. Taguchi method w

... Show More
View Publication Preview PDF
Publication Date
Tue Jun 01 2010
Journal Name
Al-khwarizmi Engineering Journal
355nm Wavelength Generation of Nd:YAG Laser Using Olive Oil
...Show More Authors

 This project introduces a prospective material for photonic laser applications. The material is olive oil which is classified as organic compound, having a good nonlinear optical properties candidate to be used in photonic applications. A high purity sample of olive oil has been used. The theoretical calculation to generate third harmonic wave using olive oil has been determine using MATLAB program. THG (λ=355nm) intensity has been determined at two cases of sample thicknesses 1mm and 10mm. The minimum threshold incident intensity to obtain THG intensity are equal Iω=7530 mW/cm2 at L=1mm and Iω= 6220 mW/cm2 at L=10mm. The possibility of generation of third harmonic in olive oil inside

... Show More
View Publication Preview PDF
Publication Date
Sun Jun 05 2016
Journal Name
Baghdad Science Journal
A novel online coupling of ion selective electrode with the flow injection system for the determination of vitamin B1
...Show More Authors

A simple, fast, selective of a new flow injection analysis method coupled with potentiometric detection was used to determine vitamin B1 in pharmaceutical formulations via the prepared new selective membranes. Two electrodes were constructed for the determination of vitamin B1 based on the ion-pair vitamin B1-phosphotungestic acid (B1-PTA) in a poly (vinyl chloride) supported with a plasticized di-butyl phthalate (DBPH) and di-butyl phosphate (DBP). Applications of these ion selective electrodes for the determination of vitamin B1 in the pharmaceutical preparations for batch and flow injection systems were described. The ion selective membrane exhibited a near-Nernstian slope values 56.88 and 58.53 mV / decade, with the linear dy

... Show More
View Publication Preview PDF
Crossref (3)
Crossref
Publication Date
Tue Mar 28 2017
Journal Name
Iraqi Journal Of Pharmaceutical Sciences ( P-issn 1683 - 3597 E-issn 2521 - 3512)
Synthesis and Antimicrobial Study of Possible Mutual Prodrugs of Amoxicillin and Metronidazole by Direct and Indirect Coupling through Spacer
...Show More Authors

Amoxicillin have been conjugated with metronidazole as possible mutual prodrug to get a wider spectrum of activity by acting on aerobic and anaerobic bacteria, have antifungal activity, to provide protection for beta lactam ring of amoxicillin and also to improve patient compliance as it given as a single dose therapy. The structures of the synthesized compound were confirmed and characterized using elemental microanalysis (CHN), IR and some physiochemical properties. Biological study was done by using  disc diffusion method against different bacterial strains which are , Staphylococcus aureus , Salmonella typhie , Pseudomonas aeruginosa , E. coli , Klebsiella pneumonia and fungi ( Candida albicans) . using nutrien

... Show More
View Publication Preview PDF
Crossref