The current study deals with host-guest complex formation between cucurbit [7] urils as host and lansoprazole as guesti using PM3 (semi empirical molecules orbital calculations) also DFT calculations. In this complex, the formation of hydrogen bonding may be occurred through portal oxygen atoms(O2) of cucurbit [7] urils and amine groups (NH 2 )of the drug. The energies of HOMO and LUMO orbital’s have been computed for the host guest complex and its components. The result of the stabilization energy explained a complex formation.
The population has been trying to use clean energy instead of combustion. The choice was to use liquefied petroleum gas (LPG) for domestic use, especially for cooking due to its advantages as a light gas, a lower cost, and clean energy. Residential complexes are supplied with liquefied petroleum gas for each housing unit, transported by pipes from LPG tanks to the equipment. This research aims to simulate the design and performance design of the LPG system in the building that is applied to a residential complex in Baghdad taken as a study case with eight buildings. The building has 11 floors, and each floor has four apartments. The design in this study has been done in two parts, part one is the design of an LPG system for one building, an
... Show MoreThe issue of the development of Qur'anic studies for the tasks, and the first thought of minds and multiple understandings, and the most precious ideas, and the alternatives were floated, and varied visions, especially as we live in an era exploding knowledge, and complicate secretions, and scramble his ideas, and to devise intellectual approaches To achieve the witnesses of civilization in the words of the Almighty (to be martyrs on the people) Surat Al - Baqarah / 143 attendance and participation in the achievement and a positive interaction with the participants of humanity and civilization in the light of the meaning (to know) rooms / 13.
Therefore, we must emerge from the one-dimensional view of the Koran to the complex mindset t
This study involves the synthesis of a new class of silicon polymers, designated as P1-P7, derived from dichlorodimethylsilane (DCDMS) in combination with various organic compounds (Schiff bases prepared from different amines and appropriate aldehydes or ketones) [I-V] through condensation polymerization. The structures of all monomers and polymers were characterization by FTIR and 1HNMR spectroscopy (for some polymers). The results of thermogravimetric analysis (TGA) and differential scanning calorimetry DSC test show stable thermal behaviour. Polymers with a higher concentration of aromatic rings in their repeating structural units exhibited a higher temperature for weight loss, indicating increased thermal stability. Thermal meas
... Show MoreNanocomposite was prepared using unsaturated polyester (UP) resin as a matrix and graphene nanoparticles as a reinforcement material in six percentage weights (0, 0.1, 0.2, 0.3, 1 and 1.5%). Mechanical, calorimetric and thermal studies were performed on the (UP) resin/graphene nanocomposite. All tests showed a clear improvement of all mechanical properties examined (hardness, flexural strength (F.S), impact strength (I.S) and tensile strength (T.S)) with increasing graphene percentage. In addition, the temperature of glass transition and thermal conductivity of this composite increased with increasing graphene content.
This study involves the synthesis of a new class of silicon polymers, designated as P1-P7, derived from dichlorodimethylsilane (DCDMS) in combination with various organic compounds (Schiff bases prepared from different amines and appropriate aldehydes or ketones) [I-V] through condensation polymerization. The structures of all monomers and polymers were characterization by FTIR and 1HNMR spectroscopy (for some polymers). The results of thermogravimetric analysis (TGA) and differential scanning calorimetry DSC test show stable thermal behaviour. Polymers with a higher concentration of aromatic rings in their repeating structural units exhibited a higher temperature for weight loss, indicating increased thermal stability. Thermal meas
... Show MoreThe study aims to achieve several objectives, including follow-up scientific developments and transformations in the modern concepts of the Holistic Manufacturing System for the purpose of identifying the methods of switching to the entrances of artificial intelligence, and clarifying the mechanism of operation of the genetic algorithm under the Holonic Manufacturing System, to benefit from the advantages of systems and to achieve the maximum savings in time and cost of machines Using the Holistic Manufacturing System method and the Genetic algorithm, which allows for optimal maintenance time and minimizing the total cost, which in turn enables the workers of these machines to control the vacations in th
... Show MoreIn this work, the possibility to use new suggested carriers (D= Aspirin, Ibuprofen, Paracetamol, Tramal) is discussed for diclofenac drug (voltarine) by using quantum mechanics calculations. The calculation methods (PM3) and (DFT) have been used for determination the reaction path of (O-D) bond rupture energies. Different groups of drugs as a carrier for diclofenac prodrugs (in a vacuum) have been used; at their optimized geometries. The calculations included the geometrical structure and some of the physical properties, in addition to the toxicity, biological activity, and NLO properties of the prodrugs, investigated using HF method. The calculations were done by Gaussian 09 program. The comparison was made for total energies of reactan
... Show MoreThe Skyrme–Hartree–Fock (SHF) method with the Skyrme
parameters; SKxtb, SGII, SKO, SKxs15, SKxs20 and SKxs25 have
been used to investigate the ground state properties of some 2s-1d
shell nuclei with Z=N (namely; 20Ne, 24Mg, 28Si and 32S) such as, the
charge, proton and matter densities, the corresponding root mean
square (rms) radii, neutron skin thickness, elastic electron scattering
form factors and the binding energy per nucleon. The calculated
results have been discussed and compared with the available
experimental data.