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Molecular Dynamics Simulation of Imidazole Aqueous Solution at 298.15, 303.15 and 308.15 K
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  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 Oct 02 2023
Journal Name
History Of Medicine
Chemical and Molecular Physics in Perspective Quantum Mechanics is alternative of Quantum Classical Mechanics
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Abstract The concept of quantum transition is based on the completion of a succession of time dependent (TD) perturbation theories in Quantum mechanics (QM). The kinetics of "quantum" transition, which are dictated by the coupled motions of a lightweight electrons and very massive nuclei, are inherent by nature in chemical and molecular physics, and the sequence of TD perturbation theory become unique. The first way involved adding an additional assumption into molecule quantum theory in the shape of the Franck-Condon rule, which use the isothermal approach. The author developed the second strategy, which involved injecting chaos to dampen the unique dynamically of the bonding movement of electrons and nuclei in the intermediary state of

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Publication Date
Mon Jun 30 2003
Journal Name
Iraqi Journal Of Chemical And Petroleum Engineering
Study of the Drying of Ethanol using Zeolite Molecular Sieves
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Publication Date
Thu Mar 09 2017
Journal Name
Ibn Al-haitham Journal For Pure And Applied Sciences
Studying Laser Diode Dynamics with Optical Feedback from 20cm Free Space External Resonator
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In this experimental study, which was carried out in photonics laboratory at Strathclyde University, UK, dynamics of a multi-Quantum well semiconductor active medium laser, was studied. This is in order to study its emission stability and pulse shape development under the influence of strong optical feedback level with different deriving currents, in the free space transmission medium. An external stable resonator was constructed by inserting high reflectivity dielectric mirror outside the laser output, 20 cm apart from it, which is an extralarge external cavity. Controlling the reflected back optical power was done by using a nonpolarized (50:50) beam splitter. The external resonator supported by focusing (plano-convex) lens in order to

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Publication Date
Thu Dec 01 2011
Journal Name
Journal Of Engineering
OPEN CIRCUIT HEAT EXCHANGER DYNAMICS DURING FLOW REDUCTION TRANSIENT IN THEIR SECONDARY LOOPS
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An experimental and theoretical analysis was conducted for simulation of open circuit cross flow heat
exchanger dynamics during flow reduction transient in their secondary loops. Finite difference
mathematical model was prepared to cover the heat transfer mechanism between the hot water in the
primary circuit and the cold water in the secondary circuit during transient course. This model takes under
consideration the effect of water heat up in the secondary circuit due to step reduction of its flow on the
physical and thermal properties linked to the parameters that are used for calculation of heat transfer
coefficients on both sides of their tubes. Computer program was prepared for calculation purposes which
cover a

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Publication Date
Thu Oct 03 2024
Journal Name
Applied Organometallic Chemistry
Synthesis, Characterization, Molecular Docking, Cytotoxicity, and Antimicrobial Activity of Schiff Base Ligand and Its Metal Complexes
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ABSTRACT<p>A Schiff base ligand (L) was synthesized via condensation of <italic>N</italic>‐(1‐naphthyl)ethylenediamine dihydrochloride with phthalaldehyde. The ligand was characterized by FT‐IR, UV–Vis, <sup>1</sup>H NMR, mass spectrometry, and elemental analysis (C, H, N). Five metal complexes (Co(II), Ni(II), Cu(II), Zn(II), and Cd(II)) were prepared with the ligand in a 1:1 (M:L) ratio using an aqueous ethanol solution. The complexes were characterized by FT‐IR, UV–Vis, mass spectrometry, and elemental analysis (C, H, N). Additionally, <sup>1</sup>H NMR spectroscopy was employed for Cd(II) complex. Antimicrobial activity of the ligand and its metal complexes against </p> ... Show More
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Publication Date
Mon Jun 25 2018
Journal Name
International Journal Of Pharmaceutical Quality Assurance
Synthesize of New Ibuprofen and Naproxen Sulphonamide Conjugate with Anti-Inflammatory Study and Molecular Docking Study
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Non-steroidal anti-inflammatory drugs (NSAIDs) contain free –COOH which thought to be responsible for the GI irritation associated with all traditional NSAIDs. The esterification of this group is one of an approach to ultimate aim for reduce the gastric irritation; so in this study we synthesized and preliminarily evaluated new ester compounds as new analogues with expected selectivity toward COX-2 enzyme. Synthetic procedures have been successfully developed for the generation of the target compounds (III a and b). The synthetic approach involved multi-steps procedures which include: Synthesis of 4-hydroxy benzene sulphonamide ( I b ), synthesis of Naproxen and Ibuprofen acyl chloride and then reacting them with 4-hydroxy benzene sulphon

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Publication Date
Mon Dec 05 2022
Journal Name
Baghdad Science Journal
K-Nearest Neighbor Method with Principal Component Analysis for Functional Nonparametric Regression
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This paper proposed a new  method to study functional non-parametric regression data analysis with conditional expectation in the case that the covariates  are functional and the Principal Component Analysis was utilized to de-correlate the multivariate response variables. It  utilized the formula of the Nadaraya Watson estimator (K-Nearest Neighbour (KNN)) for prediction with different types of the semi-metrics, (which are based on Second Derivative and Functional Principal Component Analysis (FPCA))  for measureing the closeness between curves.  Root Mean Square Errors is used for the  implementation of this model which is then compared to the independent response method. R program is used for analysing data. Then, when  the cov

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Publication Date
Sun Mar 31 2013
Journal Name
Inventi Impact: Artificial Intelligence
SIMULATION OF IDENTIFICATION AND CONTROL OF SCARA ROBOT USING MODIFIED RECURRENT NEURAL NETWORKS
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This paper presents a modified training method for Recurrent Neural Networks. This method depends on the Non linear Auto Regressive (NARX) model with Modified Wavelet Function as activation function (MSLOG) in the hidden layer. The modified model is known as Modified Recurrent Neural (MRN). It is used for identification Forward dynamics of four Degrees of Freedom (4-DOF) Selective Compliance Assembly Robot Arm (SCARA) manipulator robot. This model is also used in the design of Direct Inverse Control (DIC). This method is compared with Recurrent Neural Networks that used Sigmoid activation function (RS) in the hidden layer and Recurrent Neural Networks with Wavelet activation function (RW). Simulation results shows that the MRN model is bett

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Publication Date
Wed Dec 13 2017
Journal Name
Al-khwarizmi Engineering Journal
Design and Simulation of L1-Adaptive Controller for Position Control of DC Servomotor
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This paper presents L1-adaptive controller for controlling uncertain parameters and time-varying unknown parameters to control the position of a DC servomotor. For the purpose of comparison, the effectiveness of L1-adaptive controller for position control of studied servomotor has been examined and compared with another adaptive controller; Model Reference Adaptive Controller (MRAC). Robustness of both L1-adaptive controller and model reference adaptive controller to different input reference signals and different structures of uncertainty were studied. Three different types of input signals are taken into account; ramp, step and sinusoidal. The L1-adaptive controller ensured uniformly bounded

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Publication Date
Wed Jul 20 2022
Journal Name
Ibn Al-haitham Journal For Pure And Applied Sciences
Simulation and Evaluation of a Variable Effective Focal Length of Refractive Binocular Telescope
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The telescope works to magnify images of distant objects in general, but it needs special optical elements to complete the task to the fullest. The telescope needs optimal balance values of the optical parameters used to produce the best image, such as the effective focal length and the diameter of the pupil aperture, which are combined in a single concept called the focal number. The ground-based binary telescope relies on special lenses and an exceptional prism to achieve a hybrid design that produces clear images of relatively distant terrestrial objects. The pupil diameter of the telescope is relatively large to ensure that the largest possible amount of light is received, and as a result, a good image is obtained.

In this wo

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