Aqeel Mohsin Ali

University of Basrah · Polymer Research Center

First principle calculations are performed to theoretically predict the physical properties of hexagonal aluminium arsenide planar and buckled monolayers. The structural characteristics showed that the buckled parameter is about 0.32 A°. Cohesive energies have favourable values and it indicates the fabrication possibility. Phonon dispersion propert...

Utilizing first principles calculations within PW91 exchange-correlation method, we investigated a boron sheet that exhibits related electronic properties. The 2-dimensional boron sheet is flattened and has an atomic structure where the pair cores of every three ordered hexagons within the hexagonal network are loaded up by extra atoms, which saves...

Unsaturated polyester toughened Epoxy was developed. Epoxy resin had toughened by weight fraction of 10, 20, 30, and 40 wt. % unsaturated polyester. FTIR spectroscopy has been used to investigating the intermolecular hydrogen bonding. Unsaturated polyester-epoxy matrices were characterized for their thermal properties. The FTIR test detected a peak...

The Interpenetrating polymer networks (IPNs) were prepared from polyurethane and epoxy. The polyurethane-toughened epoxy was developed. Epoxy had toughened by weight fraction of 10, 20, 30, and 40% Polyurethane resin. PU-epoxy matrices were characterized for their mechanical behavior and thermal properties. The results show that the mechanical stre...

Using first-principles quantum transport simulations, this work examines changes in the total electronic currents within the plane of short ultrathin graphene nanoribbon with armchair edges (AGNR). A 5-AGNR-M (M = 4,12,20 and 28 zigzag line) junction was simulated and its transmission were analyzed. The I-V curves under external bias exhibit remarka...

A four-step procedure has been developed for the synthesis of ( S )-3-isopropyl-1-[( R )-1-phenylethyl)-1,4-diazaspiro[4.5]decan-2-one with high diastereoselectivity (up to 95% de ) from ( S )-α-aminoisovaleric acid ( L -valine). Quantum chemical computations of the synthesized compound have been performed using Gaussian 09 software package.

Modelling of the quantum interaction properties of glycine radicals on the surface of the single walled magnesium oxide nanotubes (MgONTs) is investigated by MINDO/d calculations. It is found that the interaction potential of the N-centered glycine radical with the tubes results in stable complexes when it reacts with the nitrogen atom (N2-centered...

A theoretical study of poly furfuryle alcohol (PFA), rhodamine B (Rh B) dye and their blends (PFA-Rh B) is carried out by using the density functional theory (DFT). Electronic states and opto-elec-tronic properties are investigated. The electronic states indicate that the oligomers of FA are in-sulators and Rh B is a wide band gap semiconductor. Th...

Modelling of the quantum interaction properties of nitrone on the fullerene C60 has been investigated by the use of PM3 calculations. It has been found that the interaction potential of the nitrone with the fullerene C60 led to stable complexes when the fullerene reacted with the carbon atom (C1-centered) and metastable conformations with carbon at...

Interfullerene C60 cages polymers have been investigated by density functional theory in general gradient approximation PBE calculations based on DZP basis set. The electronic spectra of these systems are carried out by using TDDFT (PBE/DZP) method. The heat of formation, electronic levels and electronic density of states are explored. The integrat...

Some of poly(3,4-ethylenedioxythiophene) (PEDOT) properties were studied with respect to the chain length of the polymer. The density functional theory is used for examining these properties. The increase of the PEDOT’s chain lengths led to decreasing in its energy gap, chemical potential, global hardness and ionization potential. While the electro...

MgO hydration is an expansive process. It is used in cement to compensate for shrinkage, but it can be harmful at higher concentrations. First-principles calculations have been used to investigate the electronic properties of the steps of the hydration of MgO using the general gradient approximation GGA functional method within density functional m...

Some of poly(3,4-ethylenedioxythiophene) (PEDOT) properties were studied with respect to the chain length of the polymer. The density functional theory is used for examining these properties. The increase of the PEDOT’s chain lengths led to decreasing in its energy gap, chemical potential, global hardness and ionization potential. While the electro...

We have investigated the energy band structure and electronic transitional spectra of rutile and oxygen point defect/substitution of X-rutile (X= B, C and N atoms) by using the Hartree-Fock and density functional theories calculations based on STO-3G basis set. Our calculated results showed that the oxygen vacancy enhanced the photocatalytic activi...

The density functional theory calculations are applied for C20 cage fullerenes. Furan, pyrole, and phenylvinyle monomers are made to interact with a C20 cage at the same C position. An electric field was applied with varying strength. Computations were carried out for all cases at the B3LYP/6-31G* level. The structure, energetic, and relative stabi...

The non-metals doping as an anion to alternate the electronic structure and optical absorption property of TiO2, and ultimately, to induce the visible light activity for it have been the purpose of this work. The electronic structure and optical properties of neon-doped rutile TiO2 have been investigated by using the density functional theory with...

The nature of the quantum interaction properties between the carbon dioxide with the single walled carbon nanotubes surface is investigated by PM3 calculations. We have studied the effect of the CNTs diameter, the carbon dioxide’s positions and its rotation characteristics inside the CNTs cavity. Our results suggest that the anti-binding energy is...

The electronic-structure and optical properties of neon-doped rutile TiO2 have been investigated using density functional theory with Slater type orbitals basis set and correlation. This was done using the PBE method as implemented within the Hyper Chem 7.52 software package with Ne concentration approaching the low level may present in industrial...

The non-metals doping as an anion to alternate the electronic structure and optical absorption property of TiO 2 , and ultimately, to induce the visible light activity for it have been the purpose of this work. The electronic structure and optical properties of neon-doped rutile TiO 2 have been investigated by using the density functional theory wi...

The nature of the quantum interaction properties between the carbon dioxide with the single walled carbon nanotubes surface is investigated by PM3 calculations. We have studied the effect of the CNTs diameter, the carbon dioxide's positions and its rotation characteristics inside the CNTs cavity. Our results suggest that the anti-binding energy is...

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Modeling of the quantum interaction properties of nitron radicals on the surface walls of the single-walled carbon nanotubes is investigated by PM3 calculations. It is found that the interaction potential of the nitron radical (2) with the tubes results in stable complexes when it reacts with the nitron (2) and metastable conformations with nitron...