Print ISSN: 1681-6900

Online ISSN: 2412-0758

Keywords : DFT


Design of Nano-Inhibitor of Dichlorobenzene and It's Adduct and Study of Its Structural and Electronic Properties: DFT Calculations

A.D. Thamir; A.S. Hasan; A.L. Abed; F.Q. Mohammed

Engineering and Technology Journal, 2017, Volume 35, Issue 8, Pages 795-800

Corrosion in oil pipelines is one of the biggest problems in the oil sector companies because of the high cost resulted from repairing the corroded parts, or replace it with another non-corroded ones, so, in this research, we study the design of nano-inhibitor and study of its structural and electronic properties of dichlorobenzene molecule (C6H4Cl2) and the effect of adding groups of Hydroxy on those properties, density functional theory (DFT) at B3LYP level with (6-31G) basis sets. The study included four new molecules, which are including monohydroxy dichlorobenzene molecule, dihydroxy dichlorobenzene, trihydroxy dichlorobenzene, and tetrhydroxy dichlorobenzene. The structural and electronic calculations have been done by using Gaussian 09 program and Gaussian View in DFT calculations. The geometry optimization using both methods for dichlorobenzene (nano-inhibitor) and group’s Hydroxy molecules has been found in good agreement with experimental data. While the electronic properties included calculate total energy, ionization potential, electron affinity, chemical potential, electronegativity, electrochemical hardness and electronic softness for molecules under study. These results show that the energy gap reduced with the increase of the number of groups; also, the electron affinity and electronegativity for dichlorobenzene molecule Ben-Cl-2OH are the lowest, while the chemical potential be the highest for the same inhibitor. Nano-inhibitor result reduces corrosion of internal surfaces of tubes that used for transporting oil and gas to the importance of these molecules in terms of their high ability for interaction. Those dichlorobenzene can restrain corrosion from claiming steel toward framing an inactive layer for this molecule on the metal's surface.

Theoretical Study of Reactions with Electrophones Substitutions: by B3lyp-Dft Density Function Calculation

Rashed Taleb Rasheed; Hadeel Salah Mansoor; Aseel Salah Mansoor; Emad A. Yousif

Engineering and Technology Journal, 2014, Volume 32, Issue 5, Pages 990-997

Density functional theory (DFT), using the B3LYP functional was utilized to study the molecular properties (benzene molecule was a reference) of 1,3,5-Trihydroxybenzene (THB) compound in order to determine the relationship between molecular structure and electrophiles substitutions (nitration) efficiencies to get 2-nitro 1,3,5-Trihydroxybenzene (NTHB), 2,4-Dinitro 1,3,5-Trihydroxybenzene (DNTHB) and 2,4,6-Trinitro 1,3,5-Trihydroxybenzene (TNTHB) respectively. The best geometry for all molecules was investigated at (6-31G) basis sets. The total energies, ionization potentials, electron affinities, energy gaps, hardness and softness were calculated for the studied molecules. The electronic properties for all molecules were investigated by Gaussian (03) program.

Theoretical Study for the Preparation of New Buckyballs from the Cyclic Dimerization Reaction of TwoMolecules Corannulene, Coronene and Circulene Aromatic Compounds

Hasan R. Obayes

Engineering and Technology Journal, 2013, Volume 31, Issue 5, Pages 594-602

Corannulene, coronene and circulene are polycyclic aromatic hydrocarbons (PAHs) compounds were chosen in this research to study the preparation of new buckyballs with diameters smaller fraction of nano-meter theoretically may achievable using the density function theory (DFT). The results showed that the shapes of stable molecules are; corannulene molecule is bowl-shaped, coronene molecule is planar, circulene molecule has a unique saddle-shaped structure. Upon to cyclic dimerization reaction for two of the molecules selected resulting a new buckyballs formation. The results showed that the new buckyballs prepared have high efficiency in the gap energy, making it potentially useful for solar cell applications.

Hybrid Information Hiding Technique Using Parametric Spline and DFT

Hana; a M; Hala Bahjat Abdul Wahab; Abdul Monem S. Rahma

Engineering and Technology Journal, 2010, Volume 28, Issue 4, Pages 827-835

Information hiding is a means to conical and transmitting information using
apparently innocent carrier without depiction any suspicions. This paper presents a
new means for information hiding based images by using Hybrid of Parametric
Spline and DFT. A set of control points, which represents secret key, are selects
randomly from the carrier , and a curve pass by the selected control points is
implement using B-Spline. A hiding process for the secret message bits tacks
place on the spectral real part of the intensity pixels where the B-Spline curve
passes by using LSB technique, followed by the IDFT. The paper also presents the
information hiding features, and techniques for images, and Interpolation
techniques. The Objective fidelity criteria are depicts the improvements in
algorithm with an application example.