The inhibitory behavior of L-Cysteine (Cys) and its derivatives towards iron corrosion through density functional theory (DFT) was investigated. The current research study undertakes a rigorous evaluation of global as well as local reactivity descriptors of the Cys in protonated as well as neutral forms and the changes in reactivity after the combination of Cys into di- and tripeptides. The inhibitory effect of di- and tri-peptides increases since, in the molecular structure, the number of reaction centers increase. We computed the adsorption energies (Eads) and low energy complexes with most stability for the adsorption of small peptides and Cys amino acids onto the surfaces of Fe (1 1 1). We found that the adsorption of tri-peptides onto these substrates was through a chemical adsorption. The absolute Eads values between these inhibitors on the investigated metal surface rose within the protonated forms. The adsorption ability of the peptides onto the surface of the iron was the best, demonstrating that their inhibitory efficiency is the highest from a theoretical perspective. The findings demonstrate that small peptides are promising candidates to be utilized as efficient “green” corrosion inhibitors.
In this work, some of new 2-benzylidenehydrazinecarbothioamide derivatives
have been prepared by condensation of thiosemicarbazide and different substituted
aromatic benzaldehydes in presence of glacial acetic acid to give compounds (1-6),
these compounds have characterized by its physical properties and spectroscopic
methods. This work also included theoretical study to prove the ability of these
compounds as corrosion inhibitors; The program package of Gaussian 09W with its
graphical user interface GaussView 5.0 had used for this purpose; the methods of
Density Functional Theory (DFT) with basis set of 6-311G (d,p) / hybrid function of
B3LYP and semiempirical method of PM3 have been used, the study included
t
The effect of mixed corrosion inhibitors in cooling system was evaluated by using carbon steel specimens and weight loss analysis. The carbon steel specimens immersed in mixture of sodium phosphate (Na2 HPO4) used as corrosion inhibitor and sodium glocunate (C6 H11 NaO7) as a scale dispersant at different concentrations (20,40, 60, 80 ppm) and at different temperature (25,50,75 and 100)ºC for (1-5) days. The corrosion inhibitors efficiency was calculated by using uninhibited and inhibited water to give 98.1%. The result of these investigations indicate that the corrosion rate decreases with the increase the corrosion inhibitors concentration at 80 ppm and at 100ºC for 5 days, (i.e,
... Show MoreHydrochloric acid (HCl) is a substance that is frequently utilized in industrial operations for important tasks such as chemical cleaning and pickling metallic surfaces.Therefore, the corrosion inhibition ability of three newly synthesized quinazoline derivatives namely, 3-allyl-2-(propylthio) quinazolin-4(3H)-one) (APQ), (3-allyl-2-(allylthio) quinazolin-4(3H)-one) (AAQ), (3-allyl- 2-( Prop -2-yn -1-ylthio) Quinazolin - 4 (3H) - one) (AYQ) were theoretically determined and these compounds were characterized using Fourier Transform Infra-Red (FTIR) and 1H and 13C Nuclear Magnetic Resonance (NMR) spectroscopic. A series of quantum chemical properties of these derivatives: EHOMO, ELUMO, energy gap (ΔE),dipole moment (μ), hardness (η), soft
... Show MoreThe inhibitive action of Phenyl Thiourea (PTU) on the corrosion of mild steel in strong Hydrochloric acid, HCl, has been investigated by weight loss and potentiostatic polarization. The effect of PTU concentration, HCl concentration, and temperature on corrosion rate of mild steel were verified using 2 levels factorial design and surface response analysis through weight loss approach, while the electrochemical measurements were used to study the behavior of mild steel in 5-7N HCl at temperatures 30, 40 and 50 °C, in absence and presence of PTU. It was verified that all variables and their interaction were statistically significant. The adsorption of (PTU) is found to obey the Langmuir adsorption isotherm. The effect of temperature on th
... Show MoreDue to the rapid advancement of technology and the technology of things, modern industries start to need a highprecision equipment and surface finishing, so many finishing processes began to develop. One of the modern processes is Magnetic Abrasive Finishing (MAF), which is a high-precision process for internal and external finishing under the influence of a magnetic field of abrasive particles. Boron Carbide (B4C) ceramics was tested by mixing it with iron (Fe) and produced abrasive particles to reduce the intensity of scraping on the surface, reduce the economic cost and achieve a high finishing addition to remove the edges at the same time. The material selected for the samples was mild steel (ASTM E415) under (Quantity of Abrasives, Mac
... Show MoreAt the level of both individuals and companies, Wireless Sensor Networks (WSNs) get a wide range of applications and uses. Sensors are used in a wide range of industries, including agriculture, transportation, health, and many more. Many technologies, such as wireless communication protocols, the Internet of Things, cloud computing, mobile computing, and other emerging technologies, are connected to the usage of sensors. In many circumstances, this contact necessitates the transmission of crucial data, necessitating the need to protect that data from potential threats. However, as the WSN components often have constrained computation and power capabilities, protecting the communication in WSNs comes at a significant performance pena
... Show MoreThe purpose of this research work is to synthesize conjugates of NSAIDs (ibuprofen, and naproxen) with sulfadiazine as possible mutual prodrugs to overcome the local gastric irritation of NSAIDs with free carboxyl group by formation of ester linkage that supposed to remain intact in stomach and may hydrolyze in intestine chemically or enzymatically; in addition to that attempting to target the synthesized derivative to the colon by formation of azo bond that undergo reduction only by colonic bacterial azoreductaze enzyme to liberate the parent compound to act locally (treatment of inflammation and infections in colon)
Forty patients with acute lymphoblastic leukemia(ALL) were tested for the serum levels of total sialic acid(TSA) and the immunoglobulins before and after treatnemnt with six diffrent chemotherapy protocols while significantly
Coumarins have been recognized as anticancer competitors. HDACis are one of the interesting issues in the field of antitumor research. In order to achieve an increased anticancer efficacy, a series of hybrid compounds bearing coumarin scaffolds have been designed and synthesized as novel HDACis, In this review we present a series of novel HDAC inhibitors comprising coumarin as a core e of cap group of HDAC inhibitors that have been designed, synthesized and assessed for their enzyme inhibitory activity as well as antiproliferative activity. Most of them exhibited potent HDAC inhibitory activity and significant cytotoxicity