Density functional theory (DFT) calculations were used to evaluate the capability of Glutamine (Gln) and its derivative chemicals as inhibitors for the anti-corrosive behavior of iron. The current work is devoted to scrutinizing reactivity descriptors (both local and global) of Gln, two states of neutral and protonated. Also, the change of Gln upon the incorporation into dipeptides was investigated. Since the number of reaction centers has increased, an enhancement in dipeptides’ inhibitory effect was observed. Thus, the adsorption of small-scale peptides and glutamine amino acids on Fe surfaces (1 1 1) was performed, and characteristics such as adsorption energies and the configuration with the highest stability and lowest energy were calculated. Based on previous researches, it is understood that the adsorption of dipeptides on the aforementioned moieties has a chemical nature. The protonation of configuration leads to an increase in the amount of energy of adsorption on the surface of metal among the inhibitors. Theoretically speaking, it is more likely for peptides to adsorb on the surface of iron, and this fact reveals that these moieties are highly effective in terms of inhibitive applications. According to the obtained findings, small peptides can be used as favorable “green” corrosion inhibitors.
Background: Hypertension is a chronic medical condition in which the blood pressure in the arteries is elevated, it's classified as either primary (essential) hypertension or secondary hypertension, and it increases the risk of ischemic heart disease, peripheral vascular disease and other cardiovascular diseases. Several classes of medications collectively referred to as antihypertensive drugs like beta blockers, calcium channel blockers, angiotensin converting enzyme (ACE) inhibitors, angiotensin receptor blockers, renin inhibitors and statins (HMG-CoA) reductase inhibitor. Statin medication may have some beneficial effects when subjects have dental plaque or signs of periodontitis as gingival bleeding. The purpose of this study were to as
... Show MoreThe pandemic SARS-CoV-2 is highly transmittable with its proliferation among nations. This study aims to design and exploring the efficacy of novel nirmatrelvir derivatives as SARS entry inhibitors by adapting a molecular modeling approach combined with theoretical design. The study focuses on the preparation of these derivatives and understanding their effectiveness, with a special focus on their binding affinity to the S protein, which is pivotal for the virus’s access to the host cell. Considering molecular docking aspects in the scope of a study on nirmatrelvir derivatives and S protein, dynamics simulations with 25 nanoseconds of their binding are explored. The study shows that these derivatives might work as effective antivi
... Show MoreNanoparticles of humic acid and iron oxide were impregnated on the inert sand to produce sorbent for treating groundwater contained of cadmium and copper ions by technology of permeable reactive barrier (PRB). Sewage sludge was the source of the humic acid to prepare the coated sand by humic acid—iron oxide (CSHAIO) sorbent; so, this work is consistent with sustainable development. For 10 mg/L metal concentration, batch tests at speed of 200 rpm signified that the removal efficiencies are greater than 90% at sorbent dosage 0.25 g/ 50 mL, pH 6 and contact time 1 h. The kinetic data was well described by the Pseudo first-order model indicating that physicosorption is the predominant mechanism. The maximum adsorption capacities (qmax) were c
... Show MoreThis paper present a simple and sensitive method for the determination of DL-Histidine using FIA-Chemiluminometric measurement resulted from oxidation of luminol molecule by hydrogen peroxide in alkaline medium in the presence of DL-Histidine. Using 70?l. sample linear plot with a coefficient of determination 95.79% for (5-60) mmol.L-1 while for a quadratic relation C.O.D = 96.44% for (5-80) mmol.L-1 and found that guadratic plot in more representative. Limit of detection was 31.93 ?g DL-Histidine (S/N = 3), repeatability of measurement was less that 5% (n=6). Positive and negative ion interferances was removed by using minicolume containing ion exchange resin located after injection valve position.
In this paper, a new equivalent lumped parameter model is proposed for describing the vibration of beams under the moving load effect. Also, an analytical formula for calculating such vibration for low-speed loads is presented. Furthermore, a MATLAB/Simulink model is introduced to give a simple and accurate solution that can be used to design beams subjected to any moving loads, i.e., loads of any magnitude and speed. In general, the proposed Simulink model can be used much easier than the alternative FEM software, which is usually used in designing such beams. The obtained results from the analytical formula and the proposed Simulink model were compared with those obtained from Ansys R19.0, and very good agreement has been shown. I
... Show MoreOne of the most important problems facing the world today is the energy problem. The solution was in finding renewable energy sources such as solar energy. The solar energy applications in Iraq is facing many problems . One of the most important problems is the accumulation of dust on the solar panels surface which causes decreasing its performance sharply. In the present work, a new technique was presented by using two-axis solar tracking system to reduce the accumulated dust on the solar panel surface and compared it with the fixed solar panels which installed at tilt angles 30° and 45°. The results indicated that the maximum losses of the output power due to accumulation of dust on the fixed solar panels is about 31.4% and 23.1% res
... Show MoreThroughput accounting is concerned with a throughput measurement process to determine the efficiency of the company, to know the problems and obstacles it suffers from, to determine their causes and ways to address them.The research problem is represented by the following question: does the application of a throughput accounting lead to maximizing the company's profits? The aim of the research is to demonstrate the importance of throughput accounting, which is one of the tools of management accounting in providing an efficient information system that provides the company’s management with the information it needs to improve its production processes, increase a throughput, and thus maxi
... Show MoreConditional logistic regression is often used to study the relationship between event outcomes and specific prognostic factors in order to application of logistic regression and utilizing its predictive capabilities into environmental studies. This research seeks to demonstrate a novel approach of implementing conditional logistic regression in environmental research through inference methods predicated on longitudinal data. Thus, statistical analysis of longitudinal data requires methods that can properly take into account the interdependence within-subjects for the response measurements. If this correlation ignored then inferences such as statistical tests and confidence intervals can be invalid largely.