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Reaction pathways and transition states of the C-C and C-H bond cleavage in the aromatic pyrenemolecule - A Density Functional study
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The activation and reaction energies of the C-C and C-H bonds cleavage in pyrene molecule are calculated applying the Density Functional Theory and 6-311G Gaussian basis. Different values for the energies result for the different bonds, depending on the location of the bond and the structure of the corresponding transition states. The C-C bond cleavage reactions include H atom migration, in many cases, leading to the formation of CH2 groups and H-C≡C- acetylenic fragments. The activation energy values of the C-C reactions are greater than 190.00 kcal/mol for all bonds, those for the C-H bonds are greater than 160.00 kcal/mol. The reaction energy values for the C-C bonds range between 56.497 to 191.503 kcal/mol. As for the C-H cleavage reactions the activation energies range from 163.535 to 165.116 kcal/mol, the reaction energies are nearly constant, 117.500kcal/mol. The geometries of the transition states and reaction products are discussed too.

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Publication Date
Wed Jan 01 2020
Journal Name
Technologies And Materials For Renewable Energy, Environment And Sustainability: Tmrees20
Capitalized effect of gamma radiation on blood thinning drug (Aspirin)
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Publication Date
Thu Dec 01 2016
Journal Name
Journal Of Engineering
Robustness Assessment of Regional GNSS Geodetic Networks for Precise Applications
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Over the past few decades, the surveying fieldworks were usually carried out based on classical positioning methods for establishing horizontal and vertical geodetic networks. However, these conventional positioning techniques have many drawbacks such as time-consuming, too costly, and require massive effort. Thus, the Global Navigation Satellite System (GNSS) has been invented to fulfill the quickness, increase the accuracy, and overcome all the difficulties inherent in almost every surveying fieldwork. This research assesses the accuracy of local geodetic networks using different Global Navigation Satellite System (GNSS) techniques, such as Static, Precise Point Positioning, Post Processing Kinematic, Session method, a

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Publication Date
Fri Dec 01 2017
Journal Name
Indian Journal Of Natural Sciences
Effect of Differences Pretreatment for Bioethanol Production from Corncobs Substrate
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Publication Date
Wed Jun 27 2018
Journal Name
Iraqi Journal Of Chemical And Petroleum Engineering
Production of High Surface Area Activated Carbon from Grass (Imperata)
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In this work the production of activated carbon (AC) from Imperata is done by microwave assisted Potassium hydroxide (KOH) activation and using this activated carbon for the purpose of the uptake of amoxicillin (AMX) by adsorption process from aqueous solution. The effects for irradiation power (450-800W), irradiation time (6-12min) as well as impregnation ratio (0.5-1 g/g) on the AMX uptake and yield AMX uptake at an initial concentration of AMX (150 mg/g). The optimum conditions were 700 W irradiation power, 10 min time of irradiation, as well as 0.8 g/g impregnation ratio with 14.821% yield and 12.456 mg/g AMX uptake. Total volume of hole and the area of the surface (BET) are 0.3027 m³/g, and 552.7638 m²/g respectively. The properti

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Publication Date
Sun Feb 21 2016
Journal Name
Iraqi Journal Of Biotechnology,
Anti-Fungal Activity of Maleamic Acid Derivativesagainst Some Pathogenic Fungi
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Publication Date
Tue Mar 01 2016
Journal Name
Applied Research Journal
Response of R.C. Barriers Subjected to TNT Explosion Blast Loading
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Reinforced concrete barriers have been commonly used in protecting the important building because the response of R.C. barriers subjected to blast loading is practically more acceptable than other materials used to build the barriers. In this study, the response of R.C. barriers was detected due to the blast effects caused by two charge weights (50 kg and 400 kg); ANSYS 14 was used to simulate the problem. A horizontal distance of 2 m between the explosive TNT charge and the front face of wall was taken. The pressure on the front face of the concrete barriers was measured at three levels. The R.C. barrier was entirely damaged when subjected to the blast effects caused by 400 kg TNT explosion bomb. However, the 50 kg TNT charge had

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Publication Date
Tue Dec 05 2023
Journal Name
Baghdad Science Journal
Processing of Polymers Stress Relaxation Curves Using Machine Learning Methods
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Currently, one of the topical areas of application of machine learning methods is the prediction of material characteristics. The aim of this work is to develop machine learning models for determining the rheological properties of polymers from experimental stress relaxation curves. The paper presents an overview of the main directions of metaheuristic approaches (local search, evolutionary algorithms) to solving combinatorial optimization problems. Metaheuristic algorithms for solving some important combinatorial optimization problems are described, with special emphasis on the construction of decision trees. A comparative analysis of algorithms for solving the regression problem in CatBoost Regressor has been carried out. The object of

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Publication Date
Mon Oct 01 2018
Journal Name
Iraqi Journal Of Physics
Nano MgO catalyst for chemical depolymerization of polyethylene terephthalate (PET)
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This paper focuses firstly on the production of monomers bis (2-hydroxyethyl) terephthalate (BHET) and oligomers by using two different form of MgO light active and Nano Magnesium oxide with different weight ratio (0.15, 0.25 and 0.5) by using chemical recycling glass condenser at 190 ˚C. The second purpose is to study the effect of catalyst ratio, time of reaction and yield of products of the product. Elemental analysis for Carbon –Hydrogen and Nitrogen (CHN), differential scanning calorimetry (DSC), infrared spectroscopy (FTIR) and thermogravimetric analysis (TGA) have been investigated. Results indicated the catalytic activity was found to correlate with surface area; however, LA MgO has shown an exceptional activity, still it is h

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Publication Date
Thu Dec 19 2024
Journal Name
Baghdad Science Journal
Solution of Wave Equation by Linear Regression Artificial Neural Network
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تعتبر المعادلات التفاضلية الموجية من اهم المواضيع التي تمثل على سبيل المثال الحركة الموجية للاهتزازات الأرضية . ومن هنا فان ايجاد  حلول تقريبيه لمثل هذه المعادلات بدقة وسرعه عالية وبشكل اسرع من الحلول التحليلية والمعقدة , اصبح ممكنا من خلال استخدام الذكاء الاصطناعي واساليب  التعلم  الالي. في هذا البحث هناك ثلاثة أهداف الأول هو تحويل مشكلة القيمة الأولية للمعادلة الموجية إلى شكلها القانوني وإيجاد حلها ا

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Publication Date
Wed Jan 01 2025
Journal Name
Smart Innovation, Systems And Technologies
An Exploration of Current Trends for Enhancing Multimedia Transfer Efficiency
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This report explores emerging techniques to boost multimedia transfer effectiveness, given the escalating need for improved quality and performance in multimedia interactions. The analysis involves a thorough literature assessment and comparison of present strategies to pinpoint key tendencies and propose novel approaches. The methodology involves examining recent technological enhance ments in video coding standards, quality appraisal methods, and compression tech niques. Specific domains investigated comprise firmware component architectures, 4D indexing structures, and iterative filtering frameworks. The study in addition weighs tradeoffs between video quality, encoding intricacy, and bitrate demands. Key determinations consist of

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