A theoretical study on corrosion inhibitors was done by quantum calculations includes semi-empirical PM3 and Density Functional Theory (DFT) methods based on B3LYP/6311++G (2d,2P). Benzimidazole derivative (oxo(4- ((phenylcarbamothioyl) carbamoyl)phenyl) ammonio) oxonium (4NBP) and thiourea derivative 2-((4- bromobenzyl)thio) -1H-benzo[d] imidazole (2SB) were used as corrosion inhibitors and an essential quantum chemical parameters correlated with inhibition efficiency, EHOMO (highest occupied molecular orbital energy) and ELUMO (lowest molecular orbital energy). Other parameters are also studied like energy gap [ΔE (HOMO-LUMO)], electron affinity (EA), hardness (Δ), dipole moment (μ), softness (S), ionization potential (IE), absolute electron negativity (χ), and global electrophilicity index (ω) respectively. Mulliken population was also essential to determine a local reactivity by indicating reactive centers and identifyinga potential nucleophilic and electrophilic attacks sites. The adsorption of compounds is also discussedwith the bonds length, the angles, and tetrahedral of molecules. The 2SB best from 4NBP as corrosion inhibitors according to theoretical and experimental proving.Predicated.
This research focuses on improvement of the corrosion behaviour of commercial pure titanium (Ti) grade II when exposed to Hank’s solution through different surface treatments. The disc shape of titanium samples were constructed to be divided according to their surface treatment. The first experimental group the Ti sample was exposed to computer numerical control (CNC) fiber laser machine. Whereas, the other experimental group the Ti sample was only coated with Polyetherketon keton (PEKK) by using carbon dioxide (CO2) laser technique while the last experimental group the Ti sample was treated with CNC fiber laser followed by PEKK coating by using CO2 laser technique. All were compared with the untreated control group. The electrochemical a
... Show MoreThe electronic properties (such as energy gap HOMO levels. LUMO levels, density of state and density of bonds in addition to spectroscopic properties like IR spectra, Raman spectra, force constant and reduced masses as a function of frequency) of coronene C24 and reduced graphene oxide C24OX , where x=1-5, were studied.. The methodology employed was Density Functional Theory (DFT) with Hybrid function B3LYP and 6-311G** basis sets. The energy gap was calculated for C24 to be 3.5 eV and for C24Ox was from 0.89 to 1.6862 eV for x=1-5 ,respectively. These energy gaps values are comparable to the measured gap of Graphene (1-2.2 eV). The spectroscopic properties were compared with experimental measurements, specificall
... Show MoreHypothesis CO2 geological storage (CGS) involves different mechanisms which can store millions of tonnes of CO2 per year in depleted hydrocarbon reservoirs and deep saline aquifers. But their storage capacity is influenced by the presence of different carboxylic compounds in the reservoir. These molecules strongly affect the water wetness of the rock, which has a dramatic impact on storage capacities and containment security. However, precise understanding of how these carboxylic acids influence the rock’s CO2-wettability is lacking. Experiments We thus systematically analysed these relationships as a function of pressure, temperature, storage depth and organic acid concentrations. A particular focus was on identifying organic acid conce
... Show MoreThe time series of statistical methods mission followed in this area analysis method, Figuring certain displayed on a certain period of time and analysis we can identify the pattern and the factors affecting them and use them to predict the future of the phenomenon of values, which helps to develop a way of predicting the development of the economic development of sound
The research aims to select the best model to predict the number of infections with hepatitis Alvairose models using Box - Jenkins non-seasonal forecasting in the future.
Data were collected from the Ministry of Health / Department of Health Statistics for the period (from January 2009 until December 2013) was used
... Show MoreIn this paper,we focus on the investigated and studied of transition rate in metal/organic semiconductor interface due to quantum postulate and continuum transition theory. A theoretical model has been used to estimate the transition rate cross the interface through estimation many parameters such that ;transition energy ,driving electronic energy U(eV) ,Potential barrier ,electronic coupling ,semiconductor volume ,density ,metal work function ,electronic affinity and temperature T. The transition energy is critical facter of charge transfer through the interfaces of metal organic films device and itscontrol of charge injection and transport cross interface. However,the potential at interfa
... Show MoreIron–phthalocyanine (FePc) organic photoconductive detector was fabricated using pulsed laser deposition (PLD) technique to work in ultraviolet (UV) and visible regions. The organic semiconductor material (iron phthalocyanine) was deposited on n-type silicon wafer (Si) substrates at different thicknesses (100, 200 and 300) nm. FePc organic photoconductive detector has been improved by two methods: the first is to manufacture the detector on PSi substrates, and the second is by coating the detector with polyamide–nylon polymer to enhance the photoconductivity of the FePc detector. The current–voltage (I–V) characteristics, responsivity, photocurrent gain, response time and the quantum efficiency of the fabricated photoconduc
... Show MoreThis researchpaper includes the incorporation of Alliin at various energy levels and angles
With Metformin using Gaussian 09 and Gaussian view 06. Two computers were used in this work. Samples were generated to draw, integrate, simulate and measure the value of the potential energy surface by means of which the lowest energy value was (-1227.408au). The best correlation compound was achieved between Alliin and Metformin through the low energy values where the best place for metformin to b
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