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This paper aims to synthesise and characterise N-cyclohexylmethacrylamide (NCMA) monomer which contains thermosensitive group. The characterisation of monomer was performed both theoretically and experimentally.

The monomer was prepared by reacting cyclohexylamine with methacryloyl chloride in the presence of triethylamine at room temperature. The synthesised monomer was characterised by using not only Density Functional Theory (DFT) and Hartree–Fock (HF) with the Gaussian 09 software but also fourier transform infrared (FT–IR), ¹H and ¹³C nuclear magnetic resonance (NMR) spectroscopy.

Both the experimental and the theoretical methods demonstrated that the monomer was successfully synthesised. The vibrational frequencies, the molecular structural geometry, such as optimised geometric bond angles, bond lengths and the Mulliken atomic charges of NCMA were investigated by using DFT/B3LYP and HF methods with the 3-21G* basis set. The experimental results were compared with theoretical values. The results revealed that the calculated frequencies were in good accord with the experimental values. Besides, frontier molecular orbitals (FMOs) and molecular electrostatic potential of NCMA were investigated by theoretical calculations at the B3LYP/3–21G* basis set.

Monomer and polymer containing a thermosensitive functional group have attracted great interest from both industrial and academic fields. Their characterisation can provide great opportunities for polymer science by using DFT and HF methods.

The monomer containing a thermosensitive functional group and a various polymer may be prepared by using DFT and HF methods described in this paper. The calculated data are greatly important to provide insight into molecular analysis and then used in technological applications.

This paper aims to study the inhibition effect of 2-pyridinealdazine on the corrosion of mild steel in an acidic medium. The inhibition effect was studied using weight loss, electrochemical impedance spectroscopy, and Tafel polarization measurements.

Weight loss measurements, potentiodynamic tests, electrochemical impedance spectroscopy, X-ray diffraction and spectral and conformational isomers analysis of A (E-PAA) and B (Z-PAA) were performed were investigated.

2-pyridinealdazine (PAA) acts as a good inhibitor for the corrosion of steel in 2.0 M H₃PO₄. The inhibition efficiency increases with an increase in inhibitor concentration but decreases with an increase in temperature.

This paper is intended to be added to the family of azines which are highly efficient inhibitors and can be used in the area of corrosion prevention and control.

The purpose of this paper is to investigate the ability of transition metals (TMs) of iron-, nickel- and zinc-doped graphene nanosheet for adsorption of toxic gas of nitric oxide (NO). The results of this paper have provided a favorable understanding of the interaction between TM-doped graphene nanosheet and NO molecule.

A high performance of TM-doped graphene nanosheet as a gas sensor is demonstrated by modeling the material’s transport characteristics by means of the Langmuir adsorption and three-layered ONIOM/ density functional theory method. The Langmuir adsorption model has been done with a three-layered ONIOM using CAM-B3LYP functional and LANL2DZ and 6–311G (d, p) basis sets by Gaussian 16 revision C.01 program towards the formation of of NO→TM(Mn, Co, Cu)-doped on the Gr nanosheet.

The changes of charge density for Langmuir adsorption of NO on Mn-, Co- and Cu-doped graphene nanosheet orderly have been achieved as: ΔQ_Co-doped = +0.309 >> ΔQ_Mn-doped = −0.074 > ΔQ_Cu-doped = −0.051. Therefore, the number of changes of charge density have concluded a more remarkable charge transfer for Mn-doped graphene nanosheet. However, based on nuclear magnetic resonance spectroscopy, the sharp peaks around Cu doped on the surface of graphene nanosheet and C19 close to junction of N2 and Co17 have been observed. In addition, Cu-doped graphene sheet has a large effect on bond orbitals of C8–Cu 17, C15–Cu 17 and C16–Cu17 in the adsorption of NO on the Cu-doped/Gr which has shown the maximum occupancy. The amounts of ΔGads,NO→Mn−Co through IR computations based on polarizability have exhibited that ΔGads,NO→Mn−Co has indicated the most energy gap because of charge density transfer from the nitrogen atom in NO to Mn-doped graphene nanosheet, though ΔG(NO→Cu−C)0> ΔG(NO→Co−C)0>ΔG(NO→Mn−C)0.

This research aims to explore the adsorption of hazardous pollutant gas of “NO” by using carbon nanostructure doped by “TM” of iron, nickel and zinc to evaluate the effectiveness of adsorption parameters of various TM-doped graphene nanosheets.

Paper aims to preparation of new acid disperse dyes based on thiadiazol derivatives and evaluation of their use as antimicrobial colorants in digital transfer-printing ink formulations for printing onto polyester fabric substrates.

New disperse dyes based on 1,3,4 - thiadiazol derivative (dyes 1–3) were prepared and evaluated by different analysis then formulated as colored materials in the ink formulations. The viscosity, dynamic surface tension and particle size distribution of the prepared inks were measured. The printed polyester fabric substrates were tested using a variety of tests, including light fastness, washing, alkali perspiration and Crock fastness, as well as depth of penetration. Density-functional theory (DFT) calculations were carried out at the Becke3-Lee-Yang-parr (B3LYP) level using the 6–311** basis set, and the biological activity of the prepared disperse dyes was investigated.

The obtained results of the physical of the prepared ink revealed that thiadiazol disperse ink is a promising ink formulation for polyester printing and agrees with the quality of the printed polyester fabric. The optimization geometry for molecular structures agreed with the analysis of these compounds. The HOMO/LUMO and energy gap of the studied system were discussed. The molecular docking analysis showed strong interaction with DNA Gyrase and demonstrated to us the high ability of these inks to act as antimicrobial agents.

The prepared inks containing the prepared thiadiazol disperse dye were high-performance and suitable for this type of printing technique, according to the results. The prepared inks resist the growth of microorganisms and thus increase the ink's storage stability.

The prepared disperse dyes based on 1,3,4 - thiadiazol derivative (dyes 1–3) can be a promising colorant in different applications, like some types of paint formulations and as a colorant in printing of different fabric substrates.

This paper aims to evaluate the inhibitive effect and adsorption behavior of 5-(ethylthio)-1H-tetrazole (EHT) and 5-(benzylthio)-1H-tetrazole (BHT) on copper in a sulfur-ethanol system.

Evaluation was carried out using electrochemical measurement and surface analysis techniques. Measurements of static friction coefficient by scanning electron microscopy and contact angle analysis were applied and finally confirmed the existence of the adsorbed film. The inhibitive mechanism of the two compounds was evaluated by means of quantitative calculation and molecular dynamics simulation. The friction coefficient of corrosion surface before and after adding corrosion inhibitor was determined through static friction coefficient measurements.

The electrochemical measurement indicated that the most effective concentration of two corrosion inhibitors was 70 mg L^–1, while the inhibition efficiency of that was EHT > BHT. The friction coefficient data showed that the addition of corrosion inhibitor reduced the roughness of the corrosion surface. Adsorption behavior of two inhibitors followed the Langmuir’s adsorption isotherm and was attributed to mixed-type adsorption. The results of quantitative calculation and molecular dynamics simulation showed that tetrazole rings of the two inhibitors and its connected S atoms were adsorbed on Cu(111) surface in parallel.

The corrosion inhibition performance of two tetrazolium derivatives in a sulfur-ethanol system was studied by combining experiments with theory, which provided a theoretical basis for the future research.

This paper aims to study inhibitory effect of 4-aminothiophenol on the corrosion of mild steel (MS) in 0.5 M HCl.

In this study, electrochemical experiments, quantum chemical calculations, potentiodynamic measurements, linear polarization resistance and scanning electron microscopy were used.

The experimental results suggest that this compound is efficient corrosion inhibitor and the inhibition efficiencies increase with increasing their (from 0.5 to 10.0 mM.) concentrations. This reveals that inhibitive actions of inhibitors were mainly due to adsorption on mild steel surface. The adsorption of these inhibitors was found to obey Langmuir adsorption model. The computed quantum chemical features show good correlation with empirical inhibition efficiencies.

The 4-aminothiophenol is suitable inhibitor for application in closed-circuit systems against corrosion. The study is original and has great impact in industrial area. The obtained theoretical results have been adapted with the experimental data.

Bisphosphonate (BP) medications can be applied to prohibit the damage of bone density and the remedy of bone illnesses such as osteoporosis. As the metal chelating of phosphonate groups are nearby large with six O atoms possessing the high negative charge, these compounds are active toward producing the chelated complexes through drug design method. BP agents have attracted much attention for the clinical treatment of some skeletal diseases depicted by enhancing of osteoclast-mediated bone resorption.

In this work, it has been accomplished the CAM-B3LYP/6–311+G(d, p)/LANL2DZ to estimate the susceptibility of SWCNT for adsorbing alendronate, ibandronate, neridronate and pamidronate chelated to two metal cations of 2Mg²⁺, 2Ca²⁺, 2Sr²⁺ through nuclear magnetic resonance and thermodynamic parameters. Therefore, the data has explained that the feasibility of using SWCNT and BP agents becomes the norm in metal chelating of drug delivery system which has been selected through alendronate → 2X, ibandronate → 2X, neridronate → 2X and pamidronate → 2X (X = Mg²⁺/Ca²⁺/Sr²⁺) complexes.

The thermodynamic results have exhibited that the substitution of 2Ca²⁺ cation by 2Sr²⁺ cation in the structure of bioactive glasses can be efficient for treating vertebral complex fractures. However, it has been observed the most fluctuation in the Gibbs free energy for BPs → 2Sr²⁺ at 300 K. Furthermore, Monte Carlo simulation has resulted by increasing the dielectric constant in the aqueous medium can enhance the stability and efficiency of BP drugs for preventing the loss of bone density and treating the osteoporosis.

According to this research, by incorporation of chelated 2Mg²⁺, 2Ca²⁺ and 2Sr²⁺ cations to BP drugs adsorbed onto (5, 5) armchair SWCNT, the network compaction would increase owing to the larger atomic radius of Sr²⁺ cation rather than Ca²⁺ and Mg²⁺, respectively.

The paper aims to the preparation of novel disperse dye based on azo salicylaldehyde derivatives TF-A [2-hydroxy-5-((3-(trifluoromethyl)phenyl)diazenyl)benzaldehyde] and full evaluation of their use as disperse dye TF-ASC [bis 2-hydroxy-5-((3-(trifluoromethyl)phenyl)diazenyl)benzaldehyde Schiff base with 4,4'-methylenedianiline] for dyeing polyester fabric at various conditions.

The dispersed dye was synthesized via Schiff base condensation in the presence of ceric ammonium nitrate cerium ammonium nitrate 10 mmole% as an eco-friendly catalyst at room temperature. The chemical structure of the prepared dye was characterized via elemental analysis, Fourier-transform infrared spectroscopy, 1H- and 13 C-NMR spectroscopic analysis tools. This study thoroughly examined the dyeing of disperse dye TF-ASC on polyester at various conditions. The characteristics of dyed polyester fabric were measured by colour measurements, as well as light, washing, crock fastness and finally, colour strength. The discrete fourier transform (DFT) theoretical studies, including E_HOMO, E_LUMO and optimized geometrical structure, were assumed and discussed in detail.

The results showed that the synthesized organic dye TF-ASC was highly functional and appropriate for this kind of dyeing method. The dyeing fabrics obtained from disperse dye TF-ASC, properties possess high colour strength as well as good overall fastness properties. These dyes had a high affinity for polyester fabric, with just a tiny change in dye affinity when the pH was changed, even under alkaline circumstances. The dye levelness and shade depth of the colour results were good, and there were a variety of hues from light brownish yellow to deep brownish yellow. The results obtained from DFT computational studies such as E_HOMO, E_LUMO, optimized structure, diploe moment µ and electrophilicity index deduced that prepared organic dye TF-ASC is more applicable as a dispersed dye.

This research is significant because it provides a new dye for dyeing polyethylene terephthalate fibres with exceptional brightness and levelness; the method of preparation is a useful pathway due to its being known as a green chemistry method.

This paper aims to study the corrosion inhibition of Methyl 2-(benzamido)-2-(4-phenyl-1H-1,2,3-triazol-1-yl) acetate (MBPTA) and Methyl 2-(benzamido)-2-(4-p-tolyl-1H-1,2,3-triazol-1-yl) acetate (MBTTA) in 1 M H2SO4 solution at 25 °C.

The authors have used weight loss measurements, electrochemical impedance spectroscopy (EIS), potentiodynamic polarization, FT-IR, quantum chemical calculations and scanning electron microscopy (SEM) techniques.

The polarization measurements indicate that both compounds are mixed type inhibitors, and that MBTTA is more effective than MBPTA. The effect of temperature on the corrosion behavior using optimal concentration of MBTTA and MBPTA was studied in the temperature range 298-328 K. SEM was used to examine the morphology of the metal surface. Thermodynamic parameters were calculated and discussed. Monte Carlo simulations were applied to lookup for the most stalls configuration and adsorption energy for the interaction of inhibitors on Fe (1 1 1) interface. The difference in inhibition efficiencies between the two organic inhibitors can be clearly explained in terms of frontier molecular orbital theory.

The authors report on the comparative inhibiting effect of two new 1,4-disubstituted 1,2,3-triazoles, namely Methyl 2-(benzamido)-2-(4-phenyl-1H-1,2,3-triazol-1-yl) acetate (MBPTA) and Methyl 2-(benzamido)-2-(4-p-tolyl-1H-1, 2, 3-triazol-1-yl) acetate (MBTTA) on mild steel corrosion in 1 M H₂SO₄ solution.

The purpose of this paper is to investigate three Arylfuranylnicotinamidine derivatives against corrosion of carbon steel (C-steel) in 1.0 M HCl by chemical and electrochemical means. The inhibition efficiency (%IE) increases with increasing the dose of inhibitors. The tested compounds exhibited improved performance at elevated temperature, with %IE reaching 93 percent at 21 µM. Tafel polarization method revealed that the tested compounds act as mixed-type inhibitors. The inhibition action was rationalized due to chemical adsorption of inhibition molecules on C-steel surface following Temkin’s isotherm. Surface examination was carried out by AFM and FTIR techniques. Further, theoretical chemical approaches were used to corroborate the experimental findings.

Experimental and computational methods were applied to investigate the efficiency of these new compounds. These studies are complemented with spectral studies and surface morphological scan by AFM. The theoretical results indicate good correlation with experimental findings.

The tested derivatives are promising corrosion inhibitors for C-steel in the acid environment. The molecular scaffold of this class of compounds can be used to design new highly efficient inhibitors by screening its activity by modeling studies.

The studied compounds are safe inhibitors and greatly adsorbed on Fe surface. The action of compounds is enhanced with temperature, which means these compounds can be used in higher temperature systems. The new compounds are effective at very low concentration.