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Molecular Dynamics Simulation of Imidazole Aqueous Solution at 298.15, 303.15 and 308.15 K

  M D simulation of Imidazole aqueous solution at 298.15, 303.15 and 308.15 K was carried out by using OPLS force field from this simulation we calculate RDF of N-H… OH2 and N…HOH type of interactions, the results show that the hydration shell around N-H site at 5A0 decade with the increase of temperature and reformed at 10A0, so N site has two conserved hydration shells at approximate 4 and 6A0 respectively these are stable in this temperature range but the order and number of water molecules are varying with temperature specially the hydration shell at 4A0

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Publication Date
Mon Jun 05 2023
Journal Name
Journal Of Economics And Administrative Sciences
Comparison of Poisson Regression and Conway Maxwell Poisson Models Using Simulation

Regression models are one of the most important models used in modern studies, especially research and health studies because of the important results they achieve. Two regression models were used: Poisson Regression Model and Conway-Max Well-  Poisson), where this study aimed to make a comparison between the two models and choose the best one between them using the simulation method and at different sample sizes (n = 25,50,100) and with repetitions (r = 1000). The Matlab program was adopted.) to conduct a simulation experiment, where the results showed the superiority of the Poisson model through the mean square error criterion (MSE) and also through the Akaiki criterion (AIC) for the same distribution.

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Publication Date
Wed Oct 26 2022
Journal Name
Research Journal Of Chemistry And Environment
Synthesis, Antioxidant ability and Docking study for new 4, 4'-((2-(Aryl)-1H-benzo [d] imidazole-1, 3 (2H)-diyl) bis (methylene)) diphenol

New series of 4,4'-((2-(Aryl)-1H-benzo[d]imidazole1,3(2H)-diyl)bis(methylene))Diphenol(3a-g) was successfully synthesized from cyclization of the reduction product of bis Schiff bases (2) with aryl aldehydes bearing phenolic hydroxyl in the presence of acetic acid. The structure of these compounds was identified from FT-IR, 1H NMR, 13C NMR and EIMs. The Antioxidant capability was screened by DPPH and FRAP assays. Both assays showed antioxidant capability more than BHT as well. Compounds 3b and 3c showed antioxidant capacity slightly less than ascorbic acid. The docking study for theses compound was carried out as III DNA polymerase inhibitor. The results of docking demonstrated that the increase in hinderances around phenolic hy

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Publication Date
Wed Oct 05 2022
Journal Name
Research Journal Of Chemistry And Environment
Synthesis, Antioxidant ability and Docking study for new 4, 4'-((2-(Aryl)-1H-benzo [d] imidazole-1, 3 (2H)-diyl) bis (methylene)) diphenol

New series of 4, 4'-((2-(Aryl)-1H-benzo [d] imidazole-1, 3 (2H)-diyl) bis (methylene)) Diphenol (3a-g) was successfully synthesized from cyclization of the reduction product of bis Schiff bases (2) with aryl aldehydes bearing phenolic hydroxyl in the presence of acetic acid. The structure of these compounds was identified from FT-IR, 1H NMR, 13C NMR and EIMs. The Antioxidant capability was screened by DPPH and FRAP assays. Both assays showed antioxidant capability more than BHT as well. Compounds 3b and 3c showed antioxidant capacity slightly less than ascorbic acid. The docking study for theses compound was carried out as III DNA polymerase inhibitor. The results of docking demonstrated that the increase in hinderances around phenolic hydr

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Publication Date
Sat Jan 01 2022
Journal Name
Communications In Mathematical Biology And Neuroscience
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Publication Date
Mon Dec 30 2019
Journal Name
Journal Of New Theory
Bipolar Fuzzy k -Ideals in KU-Semigroups

We have studied some types of ideals in a KU-semigroup by using the concept of a bipolar fuzzy set. Bipolar fuzzy S-ideals and bipolar fuzzy k-ideals are introduced, and some properties are investigated. Also, some relations between a bipolar fuzzy k-ideal and k-ideal are discussed. Moreover, a bipolar fuzzy k-ideal under homomorphism and the product of two bipolar fuzzy k-ideals are studied.

Publication Date
Sun Apr 30 2023
Journal Name
Iraqi Journal Of Science
Painterly Rendering by Using K-mean Segmentation

    The problem statement discussed in this paper is a new technique for the presentation of painterly rendering that uses a K-mean segmentation to divide the input image into a set of regions (depending on the grayscale of the regions). Segmenting the input image helps users use different brush strokes and easily change the strokes' shape, size, or orientation for different regions. Every region is painted using different brush kinds. The properties of the brush strokes are chosen depending on the region's details. The brush stroke properties, such as size, color, shape, location, and orientation, are extracted from the source image using statistical tools. The number of regions is set up manually and depends on the input image. This

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Publication Date
Fri Jul 21 2023
Journal Name
Journal Of Engineering
SECURED SMART CARD SIMULATION

Different methods of encryption that are widely used in smart card have been presented. Because of the usefulness and widespread application of Food Ration Card throughout our country, three models of designing and simulations are developed. A comparison between the different models is done. The first model is the Food Ration Card without using any security method. The second model is the Food Ration Card with using an AES algorithm as a security method. The third model is the Food Ration Card with using RSA method. All models are implemented and simulated using  BasicCard Development kit Environment. For the first model, a Compact BasicCard version ZC1.1 is used. While for the second and third models, a Professional BasicCard versi

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Publication Date
Fri Apr 01 2022
Journal Name
Journal Of Engineering
Traffic Simulation of Urban Street to Estimate Capacity

This research aimed to develop a simulation traffic model for an urban street with heterogeneous traffic capable of analyzing different types of vehicles of static and dynamic characteristics based on trajectory analysis that demonstrated psychophysical driver behavior. The base developed model for urban traffic was performed based on the collected field data for the major urban street in Baghdad city. The parameter; CC1 minimum headway (represented the speed-dependent of the safety distance from stop line that the driver desired) justified in the range from (2.86sec) to (2.17 sec) indicated a good match to reflect the actual traffic behavior for urban traffic streets. A good indication of the convergence between simulat

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Publication Date
Sat Dec 02 2023
Journal Name
Journal Of Engineering
Simulation and Experimental Investigation of Performance and Flow Behavior for Steam Ejector Refrigeration System

The ejector refrigeration system is a desirable choice to reduce energy consumption. A Computational Fluid Dynamics CFD simulation using the ANSYS package was performed to investigate the flow inside the ejector and determine the performance of a small-scale steam ejector. The experimental results showed that at the nozzle throat diameter of 2.6 mm and the evaporator temperature of 10oC, increasing boiler temperature from 110oC to 140oC decreases the entrainment ratio by 66.25%. At the boiler temperature of 120oC, increasing the evaporator temperature from 7.5 to 15 oC increases the entrainment ratio by 65.57%. While at the boiler temperature of 120oC and

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Publication Date
Sun Mar 02 2014
Journal Name
Baghdad Science Journal
With Solvent Extraction Method, and via new Organic Reagent 2-(Benzo thiazolyl azo)-4,5- Diphenyl Imidazole for Spectrophotometric Determination of Copper (II) in different Samples

The new organic reagent 2-[Benzo thiazolyl azo]-4,5-diphenyl imidazole was prepared and used as complexing agent for separation and spectrophotometric determination of Cu2+ ion in some samples include plants, soil, water and human blood serum. Initially determined all factors effect on extraction method and the results show optimum pH was (pHex=9), optimum concentration was 40?g/5mLCu2+ and optimum shaking time was (15min.), as well stoichiometry study appears the complex structure was 1:1 Cu2+: BTADPI. Interferences effect of cations were studied. Synergism effect shows MIBK gave increasing in distribution ratio (D). Organic solvent effect appears there is no any linear relation between dielectric constant for organic solvent used and dis

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