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 .
Cumulative lifetime lead (Pb) exposure has been associated with accelerated declines in cognition through the free radical generation and epigenetic effects. Several pieces of literature have identified a correlation between exposure to lead and neurodegenerative disorders. Harwich strain Drosophila melanogaster was exposed to lead acetate for two weeks, and changes in pulse transmission by acetylcholinesterase and systemic redox were evaluated. Besides, molecular docking studies of acetylcholinesterase against Quercetin and its most common derivatives contained in food have been performed. Pharmacokinetic studies on Quercetin and its derivatives have also been performed in silico toxicity. The data obtained showed alterations in antioxi
... Show MoreMutations in genes encoding proteins necessary for detoxifying oxidative stress products have been predicted to increase susceptibility to lung cancer (LC). Despite this, the association between waterpipe tobacco smoking (WP), genetic polymorphisms, and LC risk remains poorly understood. This is the first study to explore the relationship between WP tobacco smoking and these genetic factors. Previously, we investigated the association of GSTP1 SNPs (rs1695-A/G and rs1138272-C/T) with LC in Iraqi males who smoke WP. Here, we expanded our analysis to include GSTM1 (active/null) and GSTT1 (active/null) genotypes, both individually and in combination with GSTP1 SNPs. Multiplex PCR and RFLP-PCR assays were utilized to determine the genotypes of
... Show MoreIn this study, biodiesel was prepared from chicken fat via a transesterification reaction using Mussel shells as a catalyst. Pretreatment of chicken fat was carried out using non‐catalytic esterification to reduce the free fatty acid content from 36.28 to 0.96 mg KOH/g oil using an ethanol/ fat mole ratio equal to 115:1. In the transesterification reaction, the studied variables were methanol: oil mole ratio in the range of (6:1 ‐ 30:1), catalyst loading in the range of (9‐15) wt%, reaction temperature (55‐75 °C), and reaction time (1‐7) h. The heterogeneous alkaline catalyst was greenly synthesized from waste mussel shells throughout a calcin
Mature oil reservoirs surrounded with strong edge and bottom water drive aquifers experience pressure depletion and water coning/cresting. This laboratory research investigated the effects of bottom water drive and gas breakthrough on immiscible CO2-Assisted Gravity Drainage (CO2-AGD), focusing on substantial bottom water drive. The CO2-AGD method vertically separates the injected CO2 to formulate a gas cap and Oil. Visual experimental evaluation of CO2-AGD process performance was performed using a Hele-Shaw model. Water-wet sand was used for the experiments. The gas used for injection was pure CO2, and the “oleic” phase was n-decane with a negative spreading coefficient. The aqueous phase was deionized water. To evaluate the feasibilit
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