Preferred Language
Articles
/
bsj-7380
Degradation of Indigo Dye Using Quantum Mechanical Calculations
...Show More Authors

The semiempirical (PM3) and DFT quantum mechanical methods were used to investigate the theoretical degradation of Indigo dye. The chemical reactivity of the Indigo dye was evaluated by comparing the potential energy stability of the mean bonds. Seven transition states were suggested and studied to estimate the actually starting step of the degradation reaction. The bond length and bond angle calculations indicate that the best active site in the Indigo dye molecule is at C10=C11.  The most possible transition states are examined for all suggested paths of Indigo dye degradation predicated on zero-point energy and imaginary frequency. The first starting step of the reaction mechanism is proposed. The change in enthalpy, Gibbs free energy and change in entropy of the overall reaction are equal to -548268.223 kcal/mol, 30831.951 kcal/mol and 48.552 cal/mol.deg, respectively. The activation energy is 46176.405 kcal/mol. The reaction rate is equal to .

Scopus Crossref
View Publication Preview PDF
Quick Preview PDF
Publication Date
Sat Oct 28 2023
Journal Name
Baghdad Science Journal
Quantum Theory of Atom in Molecules Investigation Trinuclear Ruthenium: DFT Approach
...Show More Authors

The topological indices of the "[(µ3-2, 5-dioxyocyclohexylidene)-bis ((2-hydrido)-nonacarbonyltriruthenium]” were studied within the quantum theory of atoms in the molecule (QTAIM), clusters are
analyzed using the density functional theory (DFT). The estimated topological variables accord with prior
descriptions of comparable transition metal complexes. The Quantum Theory of Atom, in molecules
investigation of the bridging core component, Ru3H2, revealed critical binding points (chemical bonding)
between Ru (1) and Ru (2) and Ru (3). Consequently, delocalization index for this non-bonding interaction
was calculated in the core of Ru3H2, the interaction is of the (5centre–5electron) class.

View Publication Preview PDF
Scopus Crossref
Publication Date
Tue Nov 01 2022
Journal Name
Chemical Methodologies
Study of Optical and Structural Properties of CdTe Quantum Dots Capped with 3MPA Using Hydrothermal Method
...Show More Authors

Quantum dots (QDs) can be defined as nanoparticles (NPs) in which the movement of charge carriers is restricted in all directions. CdTe QDs are one of the most important semiconducting crystals among other various types where it has a direct energy gap of about 1.53 eV. The aim of this study is to exaine the optical and structural properties of the 3MPA capped CdTe QDs. The preparation method was based on the work of Ncapayi et al. for preparing 3MPA CdTe QDs, and hen, the same way was treated as by Ahmed et al. via hydrothermal method by using an autoclave at the same temperature but at a different reaction time. The direct optical energy gap of CdTe QDs is between 2.29 eV and 2.50 eV. The FTIR results confirmed the covalent bonding betwee

... Show More
View Publication Preview PDF
Scopus (6)
Scopus
Publication Date
Thu Jun 08 2017
Journal Name
Ibn Al-haitham Journal For Pure And Applied Sciences
Theoretical Calculations of the Electron Transport Parameters in CH4-Ar and CH4-Ne Mixtures Gases Using Monte Carlo Method
...Show More Authors

    The result of concentration varying of mixture methane with argon and neon gas are believed to study the change in electrons energy distribution function and then the change of the electrons transport parameters including the drift velocity, the mean energy, characteristics energy and diffusion coefficient. In the present work,a contemporary developed computer, simulation program known as Bolsig+ is being used for calculating the electron transport parameters.
 

View Publication Preview PDF
Crossref (4)
Crossref
Publication Date
Sun Feb 03 2019
Journal Name
Iraqi Journal Of Physics
Specific activities and radiation hazard parameters calculations of natural radionuclides in AL-Mustansiriyah university soils using NaI(Tl) detector
...Show More Authors

The specific activities of the natural radionuclides U-238 and Th-
232 and K-40 in 14 soil samples collected from different sites from
AL-Mustansiriyah university at two depths (topsoil "surface" and
20cm depth) were be investigated using gamma ray spectrometer
3"x3" NaI(Tl) scintillation detector.
The analysis of the energy spectra of the soil samples show that
these samples have specific activities ranging with (16.08-51.11)
Bq/kg for U-238, (14.79-52.29) Bq/kg for Th-232 and (191.08-
377.64) Bq/kg for K-40, with an average values of 29.37, 34.14 and
289.62 Bq/kg for U-238, Th-232, k-40 respectively. The radiation
hazard parameters of the natural radionuclides; radium equivalent
activity (Raeq), gamma a

... Show More
View Publication Preview PDF
Crossref
Publication Date
Wed Mar 18 2020
Journal Name
Baghdad Science Journal
The A Comparative Study of the Adsorption of Crystal Violet Dye from Aqueous Solution on Rice Husk and Charcoal
...Show More Authors

            In this work, the adsorption of crystal violet dye from aqueous solution on charcoal and rice husk has been investigated, where the impact of variable factors (contact time; the dosage of adsorbent, pH, temperature, and ionic strength) have been studied. It has been found that charcoal and rice husk have an appropriate adsorption limit with regards to the expulsion of crystal violet dye from fluid arrangements. The harmony adsorption is for all intents and purposes accomplished in 45 min for charcoal and 60 min for rice husk. The amount of crystal violet dye adsorbed (0.4 g of charcoal and 0.5 g of rice husk) increased with an increasing pH and the value of 11 is the best

... Show More
View Publication Preview PDF
Scopus (5)
Crossref (1)
Scopus Clarivate Crossref
Publication Date
Thu Dec 31 2020
Journal Name
Journal Of Accounting And Financial Studies ( Jafs )
Auditing the accounts of research and exploration stage in accordance with the financial reporting standard (6)
...Show More Authors

The oil and gas production industry is considered the most important industries in the modern world because of its large relative significance among the group of energy recourses required for the world, where the natural resources represent the oil and natural gas fields, phosphate, gold, coal, forests and others. The most important advantage of the natural resources is its need for huge financial investments for a relatively long period of time from the beginning of the work until the start of extracting natural resources. Also, there are numerous cases where the natural source is not feasible exploited economically and is not discovered until after the passage of a long period of time from the start of work and paying relatively high a

... Show More
View Publication Preview PDF
Publication Date
Tue Dec 01 2020
Journal Name
Baghdad Science Journal
Stopping power and range calculations of protons in human tissues
...Show More Authors

In this research, the stopping power and range of protons in biological human soft and hard tissues (blood, brain, skeleton-cortical bone, and skin) of both child and adult are calculated at the energies ranging from 1MeV to 350 MeV. The data is collected from ICRU Report 46 and calculated the stopping power employing the Bethe formula. Moreover, the simple integration (continuous slowing down approximation) method is employed for calculating protons range at the target. Then, the stopping power and range of protons value in human tissues have been compared with the program called SRIM. Moreover, the results of the stopping power vs energy and the range vs energy have been presented graphically. Proper agreement is found between the gain

... Show More
View Publication Preview PDF
Scopus (8)
Crossref (4)
Scopus Clarivate Crossref
Publication Date
Sat Dec 01 2018
Journal Name
Al-khwarizmi Engineering Journal
Semi-Active Damping of Mechanical Vibrating Systems Using Variable Stiffness Actuator
...Show More Authors

      In this research, a variable stiffness actuator is proposed to enhance the damping of the mechanical vibrating system. The frequency response analysis of the vibrating system is dependant in order to analyze and synthesis this semi-active damping, where the suggested process is using active filter to estimate the present frequency of the vibration system, and this will limit the value of the stiffness of the vibrated system. Two active filter s are needed, low-pass-filter (LPF) to choose the higher stiffness of the actuator at small frequencies as well as more damping and high-pass-filter (HPF) to choose the lower stiffness of the actuator at high frequencies as well as more damping, and so

... Show More
View Publication Preview PDF
Publication Date
Sat Dec 02 2017
Journal Name
Al-khwarizmi Engineering Journal
Free Vibration Analysis for Dynamic Stiffness Degradation of Cracked Cantilever Plate
...Show More Authors

 

In the present work a dynamic analysis technique have been developed to investigate and characterize the quantity of elastic module degradation of cracked cantilever plates due to presence of a defect such as surface of internal crack under free vibration. A new generalized technique represents the first step in developing a health monitoring system, the effects of such defects on the modal frequencies has been the main key quantifying the elasticity modulii due to presence any type of un-visible defect. In this paper the finite element method has been used to determine the free vibration characteristics for cracked cantilever plate (internal flaws), this present work achieved by different position of crack. Stiffness re

... Show More
View Publication Preview PDF
Publication Date
Sun Dec 01 2024
Journal Name
Iraqi Journal Of Physics
Study of the Sensitivity of Carbon Quantum Dots for NO2 Gas Sensor and improve it using Graphene
...Show More Authors

Gas sensors are essential for detecting noxious gases that have a detrimental effect on people's health and welfare. Carbon quantum dots (CQDs) are the fundamental component of gas detectors. CQDs and graphene (Gr) were prepared using the electrochemical method. The gas sensitivity of these materials was evaluated at different temperatures (150, 200, 250 °C) to assess their effectiveness. Subsequently, experiments were conducted at different temperatures to ascertain that the combination of CQDs and Gr, with various percentages of Gr and CQDs, exhibited superior gas sensitization properties compared to CQDs alone. This was evaluated based on criteria such as sensitivity, recovery time, and reaction time. Interestingly, the combination was

... Show More
View Publication
Crossref