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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 predict the aquatic toxicity (LC50) of 92 substituted benzenes derivatives in Pimephales promelas.

Quantitative structure-activity relationship analysis was performed on a series of 92 substituted benzenes derivatives using multiple linear regression (MLR), artificial neural network (ANN) and support vector machines (SVM) methods, which correlate aquatic toxicity (LC50) values of these chemicals to their structural descriptors. At first, the entire data set was split according to Kennard and Stone algorithm into a training set (74 chemicals) and a test set (18 chemical) for statistical external validation.

Models with six descriptors were developed using as independent variables theoretical descriptors derived from Dragon software when applying genetic algorithm – variable subset selection procedure.

The values of Q2 and RMSE in internal validation for MLR, SVM, and ANN model were: (0.8829; 0.225), (0.8882; 0.222); (0.8980; 0.214), respectively and also for external validation were: (0.9538; 0.141); (0.947; 0.146); (0.9564; 0.146). The statistical parameters obtained for the three approaches are very similar, which confirm that our six parameters model is stable, robust and significant.

The purpose of this paper is to predict the retention times of 84 pesticides or toxicants.

Quantitative structure – retention relationship analysis was performed on a set of 84 pesticides or toxicants using a hybrid approach genetic algorithm/multiple linear regression (GA/MLR).

A model with six descriptors was developed using as independent variables. Theoretical descriptors derived from Spartan and Dragon softwares when applying GA/MLR approach.

A six parameter linear model developed by GA/MLR, with R² of 90.54, Q² of 88.15 and S of 0.0381 in Log value. Several validation techniques, including leave-many-out cross-validation, randomization test, and validation through the test set, illustrated the reliability of the proposed model. All of the descriptors involved can be directly calculated from the molecular structure of the compounds, thus the proposed model is predictive and could be used to estimate the retention times of pesticides or toxicants.

The purpose of this paper is to predict the octanol/water partition coefficient (K_ow) of 43 organophosphorous compounds.

A quantitative structure-property relationship analysis was performed on a series of 43 pesticides using multiple linear regression and support vector machines methods, which correlate the octanol-water partition coefficient (K_ow) values of these chemicals to their structural descriptors. At first, the data set was randomly separated into a training set (34 chemicals) and a test set (nine chemicals) for statistical external validation.

Models with three descriptors were developed using theoretical descriptors as independent variables derived from Dragon software while applying genetic algorithm-variable subset selection procedure.

The robustness and the predictive performance of the proposed linear model were verified using both internal and external statistical validation. One influential point which reinforces the model and an outlier were highlighted.

The purpose of this paper is to present simple correlation for calculating nitrated hydroxyl-terminated polybutadiene (NHTPB) enthalpy of formation.

It uses multiple linear regression methods.

The proposed correlation has determination coefficient 0.96. The correlation has root mean square deviation and the average absolute deviations values 53.4 and 46.1 respectively.

The predictive power of correlation is checked by cross-validation method (R²=0.96, Q L O O 2 = 0.96 ).

Ultra-high molecular weight polyethylene (UHMWPE) has an excellent performance and application value; however, as a tribological material, its main drawback is its poor performance under dry friction, impacting its ability to work in high-speed dry friction conditions. Modification of UHMWPE can be carried out to overcome these issues. A significant number of inorganic materials have been used to modify UHMWPE and provide it with good tribological performance. However, thus far, there has been no systematic investigation into the methodology of modifying UHMWPE. The authors take a quantitative approach to determine the structure tribo-ability relationship and basic principles of screening of inorganic compounds suited to modify UHMWPE.

The tribological properties of modified UHMWPE using a series of inorganic additives have been qualitatively studied by the authors’ research group previously. In this study, basic quantitative structure tribo-ability relationships (QSTRs) of inorganic additives for modifying UHMWPE were studied to predict tribological properties. A set of 15 inorganic compounds and their tribological data were used to study the predictive capability of QSTR towards inorganic additives properties.

The results show that the anti-wear and friction-reducing properties of these inorganic compounds correlate with the calculated parameters of entropy and dipole moment. Increased entropy and smaller dipole moment can effectively improve the anti-wear and friction-reducing ability of inorganic compounds as UHMWPE additives. Additives with larger molecular weight, lower hardness and lower melting and boiling points provide good tribological properties for UHMWPE. For inorganic compounds to act as UHMWPE additives, the chemical bond should be less covalent and have more ionic character.

Only 15 inorganic compounds and their tribological data were used to study the predictive capability of QSTR towards inorganic additives properties. If the samples number is more than 30, the other QSTR methodology can be used to study the modified UHMWPE, and the models finding can be more precise.

A QSTR model for modified UHMWPE has been studied systematically. While the results are not more precise and detailed, the model provides a new way to explore the modified UHMWPE characteristics and to reveal new insight into the friction and wear process.

Because the method of studying tribological materials is entirely different from others, the authors want to present the works and discuss it with colleagues.

The paper presents a new method to study the modified UHMWPE. A QSTR is used to study the tribology capability of compounds from calculated structure descriptors. This study uses the Hartree–Fock ab initio method to establish a QSTR prediction model to estimate the ability of 15 inorganic compounds to act as anti-wear and friction-reducing additives for UHMWPE.

The purpose of this study is to evaluate the effect of the four tautomeric forms of 2-amino-5-mercatpo-1,3,4-thiadizole (AMT) absorbed on copper surface by the polar or non-polar groups. Polar group of AMT is mostly electronegative with larger N and S atoms as central atoms. 5-amino-1,3,4-thiadiazole-2(3H)-thion (AMT-c) has the highest adsorption energy and is easy to react with copper. The interaction between AMT-c and copper conforms to chemisorption, which is to be further verified by the experiment on the weight loss measurement.

Adsorption behavior of AMT as corrosion inhibitor on copper surface in oil field was studied by weight loss measurement, and the corrosion inhibition mechanism was analyzed. Reactive sites and distributions of tautomeric forms of AMT as inhibitor on Cu(100) crystal plane were calculated by density functional theory.

All atoms of AMT are in the same plane, and AMT is an aromatic ring structure by large p-chain adsorbed on the metal surface by a plane configuration. AMT-c has the highest adsorption energy and also the most stable isomerized product. The determinate locations of AMT on the Cu(100) surface are the bridge and the hollow sites using molecular dynamics. Corrosion of copper can be effectively inhibited by AMT, which is a kind of excellent corrosion inhibitor, and this property is attributed to the polar groups and non-polar groups of AMT that play a role as absorption and shielding on copper surface, respectively. Inhibition efficiency is increased with the increase in the concentration of the inhibitor. The maximum efficiency of 92 per cent is obtained for 50 ppm AMT concentration at 373 K, which is attributed to the presence of extensively delocalized electrons of the phenyl rings, planarity and the presence of lone pair of electrons on N and S atoms, which favored a greater adsorption of inhibitors on copper surface.

Corrosion of copper can be effectively inhibited by AMT, which is a kind of excellent corrosion inhibitor, and this property is attributed to the polar groups and non-polar groups of AMT that play a role as absorption and shielding on copper surface, respectively. Adsorption of AMT as corrosion inhibitor on copper surface obeys Langmuir isotherm. The interaction between AMT and copper conforms to chemisorption, which is to be further verified by the experiment on the weight loss measurement.

This study aims to synthesize new disperse dyes based on novel pyrazolyl quinolinone derivatives EQ1 and EQ2 and evaluate their characteristics after dyeing them on a polyester fabric.

New dispersed dyes based on pyrazolyl quinolinone derivatives were prepared and confirmed by different analyses, such as infrared spectroscopy, elemental microanalysis and nuclear magnetic resonance spectroscopy. They were dyed on a polyester fabric. The characteristics of dyed polyester were determined by color measurements such as a*, b*, L*, C*, E, Ho, R% and color strength. The electronic structures of EQ1 and EQ2 in gaseous state were investigated using density functional theory/B3LYP/6-311++G (d, p) level of theory.

The suitability of the prepared dyestuffs for dyeing on polyester fabrics has been investigated. The study was concerned with comparing the contrasting depth of shade and levelness. The study was concerned mainly with dye uptake and color measurements at two different temperatures. The results showed that the exhaustion values of dyes inside the polyester at 130°C were higher than those obtained at conventional dyeing temperature (100°C). The exhaustion values of EQ2 were greater than those of EQ1 at 130°C with 2.2%, while the brightness of EQ2 was higher than that of EQ1 at the two investigated temperatures. The results of molecular orbital calculations show that the studied compounds are planar. In addition, the ionization potential of EQ1 was lower than that of EQ2. The results of the theoretical study helped in understanding the dyeing behavior of the investigated azo dyes.

The prepared disperse dyes based on pyrazolyl quinolinone derivatives could be used in textile dyeing of polyester on an industrial scale.

This study aimed the synthesis and theoretical/experimental characterization of novel benzofuran-based acrylamide monomer.

Novel N-substituted acrylamide monomer, i.e. N-[2–(4-Bromo-benzoyl)-benzofuran-3-yl]-acrylamide (BBFA), was synthesized by reacting (3-Amino-benzofuran-2-yl)-(4-bromophenyl) methanone with acryloylchloride at 0–5^oC. Nuclear magnetic resonance (1H-NMR), infrared (FT-IR) and UV-Visible spectrophotometer were used to elucidate the chemical structure of BBFA. Computational studies were performed using the DFT (B3LYP) method on the basis of 6-31 + G (d, p) using Gaussian 09 W and Gauss View 5.0 package in addition to the VEDA program, gauge-independent atomic orbital (GIAO) and time-dependent density functional theory (TD-DFT) methods.

Molecular geometry and vibration assignments of the BBFA monomer were calculated. The molecular structure of the monomer was examined. Both longest and shortest bonds were determined in the structure. The nucleophilic and electrophilic regions of the monomer were determined. The theoretical spectroscopic data of the monomer were compared with the experimental data; both were consistent with each other. The chemical reactivity of the monomer was also determined.

The synthesized BBFA monomer can be evaluated in many areas; from medicine to industry (such as textiles) owing to the presence of various active functional groups. Indeed, acrylamide copolymers are remarkable materials for polymer science and industry. The data produced in this study is original and adds to the scientific community.

The aim of this paper was to investigate the corrosion inhibition potential of two synthesized benzothiazines, namely, 3,4-dihydro-2-methoxycarbonylmethyl-3-oxo-2H-1,4-benzothiazine (1) and ethyl 3-oxo-3,4-dihydro-2H-1,4-benzothiazine-2-carboxylate (2) on mild steel corrosion in 1M H₂SO₄.

Corrosion inhibition efficiency (IE%) was studied by weight loss measurements, potentiodyanmic polarization method, alternating current (AC) impedance spectroscopy, fourier transform infrared (FT-IR) spectroscopy and scanning electron microscopy. Quantum chemical approach was used to complement the experimental results.

The results obtained show that the IE% increased with inhibitor concentration and follow the order 2 > 1, obeying Langmuir adsorption isotherm. The calculated quantum chemical indices were consistent with experimental results.

This paper provides information on the inhibitive properties of new set of benzothiazines on mild steel corrosion in 1M H₂SO₄.