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Theoretical Study of Thermal Cracking For Acenaphthylene Molecule

Density Functional Theory (DFT) calculations were carried out to study the thermal cracking for acenaphthylene molecule to estimate the bond energies for breaking C8b-C5a , C5a-C5 , C5-C4 , and C5-H5 bonds as well as the activation energies. It was found that for C8b-C5a , C5-C4 , and C5-H5 reactions it is often possible to identify one pathway for bond breakage through the singlet or triplet states. The atomic charges , dipole moment and nuclear – nuclear repulsion energy supported the breakage bond .Also, it was found that the activation energy value for C5-H5 bond breakage is lower than that required for C8b-C5a , C5a-C5 , C5-C4 bonds which refer to C5-H5 bond in acenaphthylene molecule are weaker than C8b-C5a , C5a-C5 , C5-C4 bonds .It is reasonable to presume that C5-H5 bonds are broken first when a acenaphthylene molecule is exposed to thermal cracking. It seems that the characteristic planarity for the polyaromatic hydrocarbons is an important factor to acquire the molecule structure of the required stability along the reaction path . The trends in the bond energies and the configuration structures are discussed .

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Publication Date
Wed Jun 30 2021
Journal Name
Iraqi Journal Of Chemical And Petroleum Engineering
Effect of Temperature on Gas and Liquid Products Distribution in Thermal Cracking of Nigerian Bitumen

The increasing population growth resulting in the tremendous increase in consumption of fuels, energy, and petrochemical products and coupled with the depletion in conventional crude oil reserves and production make it imperative for Nigeria to explore her bitumen reserves so as to meet her energy and petrochemicals needs. Samples of Agbabu bitumen were subjected to thermal cracking in a tubular steel reactor operated at 10 bar pressure to investigate the effect of temperature on the cracking reaction. The gas produced was analyzed in a Gas Chromatograph while the liquid products were subjected to Gas Chromatography-Mass Spectrometry (GC-MS) analysis. Heptane was the dominant gas produced in bitumen cracking at all temperatures and the r

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Publication Date
Sat Jan 01 2022
Journal Name
Technologies And Materials For Renewable Energy, Environment And Sustainability: Tmrees21gr
Theoretical investigation of charge transfer at N3 sensitized molecule dye contact with TiO2 and ZnO semiconductor

(3) (PDF) Theoretical investigation of charge transfer at N3 sensitized molecule dye contact with TiO2 and ZnO semiconductor. Available from: https://www.researchgate.net/publication/362773606_Theoretical_investigation_of_charge_transfer_at_N3_sensitized_molecule_dye_contact_with_TiO2_and_ZnO_semiconductor [accessed May 01 2023].

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Publication Date
Sat Jan 01 2022
Journal Name
Technologies And Materials For Renewable Energy, Environment And Sustainability: Tmrees21gr
Theoretical investigation of charge transfer at N3 sensitized molecule dye contact with TiO2 and ZnO semiconductor

We present a simple model of charge transfer current through sensitizer N3 molecule contact to TiO2 and ZnO semiconductors to calculate the charge transfer current. The model underlying depends on the fundamental parameters of the charge transfer reaction and it is based on the quantum transition theory approach. A transition energy, driving energy and potential barrier have been taken into account charge transfer current at N3 / TiO2 and N3 / ZnO devices with wide polarity solvents Acetic acid, 2-Methoxyethanol, 1-Butanol, Methyl alcohol, chloroform, N,N-Dimethylacetamide and Ethyl alcohol via the quantum donor-acceptor system.The effects of the transition energy and potential barrier are computed and discussion on charge transfer current.

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Publication Date
Mon Sep 25 2017
Journal Name
Ibn Al-haitham Journal For Pure And Applied Sciences
Theoretical Spectroscopic Study for Some Diatomic Molecules

      In this work, four electronic states ( ,   , and   ) of some diatomic molecules (InF and InCl) was studied by TD-DFT with energy represented by the exchange-correlation energy. The SAOP/ATZP model was applied here to determine all parameters (re, Be, De, , , Te , and were determined to creation reliable values for electron spectroscopy. Also, another set of this calculation has been used represented by two theoretical models: ATZP and et-QZ3P-xD model. Therefore these theoretical models for (   and   , and   ) of the molecules have been compared with many values, theoretical and experimental values,  and appear converge

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Publication Date
Mon Oct 01 2018
Journal Name
Iraqi Journal Of Physics
The study of thermal description for non-thermal plasma needle system

Cold plasma is a relatively low temperature gas, so this feature enables us to use cold plasma to treat thermally sensitive materials including polymers and biologic tissues. In this research, the non-thermal plasma system is designed with diameter (3 mm, 10 mm) Argon at atmospheric pressure as well as to be suitable for use in medical and biotechnological applications.
The thermal description of this system was studied and we observed the effect of the diameter of the plasma needle on the plasma, when the plasma needle slot is increased the plasma temperature decrease, as well as the effect of the voltages applied to the temperature of the plasma, where the temperature increasing with increasing the applied voltage . Results showed t

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Publication Date
Wed Jul 20 2022
Journal Name
Ibn Al-haitham Journal For Pure And Applied Sciences
A Theoretical Investigation of Charge Transfer Dynamics from Sensitized Molecule D35CPDT Dye to SnO_2 and TiO_2 Semiconductor

In this research, the dynamics process of charge transfer from the sensitized  D35CPDT dye to tin(iv) oxide( ) or titanium dioxide (  ) semiconductors are carried out by using a quantum model for charge transfer. Different chemical solvents Pyridine, 2-Methoxyethanol. Ethanol, Acetonitrile, and Methanol have been used with both systems as polar media surrounded the systems. The rate for charge transfer from photo-excitation D35CPDTdye and injection into the conduction band of  or  semiconductors vary from a  to  for system and from a   to  for the system, depending on the charge transfer parameters strength coupling, free energy, potential of donor and acceptor in the system. The charge transfer rate in D35CPDT /  the syst

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Publication Date
Wed Jul 20 2022
Journal Name
Ibn Al-haitham Journal For Pure And Applied Sciences
A Theoretical Investigation of Charge Transfer Dynamics from Sensitized Molecule D35CPDT Dye to SnO_2 and TiO_2 Semiconductor

In this research, the dynamics process of charge transfer from the sensitized  D35CPDT dye to tin(iv) oxide( ) or titanium dioxide (  ) semiconductors are carried out by using a quantum model for charge transfer. Different chemical solvents Pyridine, 2-Methoxyethanol. Ethanol, Acetonitrile, and Methanol have been used with both systems as polar media surrounded the systems. The rate for charge transfer from photo-excitation D35CPDTdye and injection into the conduction band of  or  semiconductors vary from a  to  for system and from a   to  for the system, depending on the charge transfer parameters strength coupling, free energy, potential of donor and acceptor in the system. The charge transfer rate in D35CPDT /  the system is

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Publication Date
Thu Sep 01 2022
Journal Name
Brazilian Journal Of Chemical Engineering
A computational study on the potential application of Ca12O12 cluster for sensing of fungicide molecule

Density functional theory calculations are employed to investigate the impact of edifenphos molecule on the reactivity and electronic sensitivity of pure calcium oxide (CaO) nanocluster. The strong adsorption of edifenphos molecule on CaO nanocluster occurs by the sulfur head of the adsorbate, and the amount of the energy of this adsorption is around − 84.40 kcal/mol. The adsorption of edifenphos molecules results in a decrease in the values of Eg of CaO from 4.67 to 3.56 eV, as well as an increase in the electrical conductance. Moreover, the work function of CaO nanocluster is significantly affected, which changes the current of the field emission electron. Eventually, the recovery time is calculated around 99 ms at ambient temperature f

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Publication Date
Mon Mar 08 2021
Journal Name
Baghdad Science Journal
Theoretical study to find the thermal stress and strain generated in the Wood silica using lasers

In this research study theory to find the stress and emotion gases in the glass as a result of exposure to pulses of the laser beam has been the study using vehicles three major on-system axes cylindrical (r, 0, z), where I took three models of glass silica glass soda glass fused and shedtwo types of lasers where the study showed that the thermal stresses and emotions ...

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Publication Date
Sun Jun 01 2014
Journal Name
Baghdad Science Journal
Emission Spectra for the Isotopic Molecule Lithium Hydride

A study of the emission spectra of isotopic for electronic states has been carried out. The energies of the vibration levels ( =0,1,..25) and the values of spectral lines R(J) and P(J) versus rotational quantum number (J=0,1..25). It was found that were an increase of the value of R(J) with the increase of the values of J was found while the value of P(J) decreases with decreasing of the values of J . It was found that corresponding to R(J) and P(J) the spectral line R(J) increases when the values of m increased.

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