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Molecular interaction of nonsteroidal anti‐inflammatory prodrug nepafenac with ionic surfactants Int. J. Chem. Kinet. (IF 1.5) Pub Date : 2024-03-16 Arshi Abbas, Syed Salman Shafqat, Muhammad Faizan Nazar, Hafeez Ullah Khan, Asma Mukhtar, Muhammad Tayyab, Asad Syed, Muhammad Nadeem Zafar, Syeda Amna Masood, Kashif Kamran
Drug‐surfactant interaction increases the solubility of poorly water‐soluble drugs and design better pharmaceutical formulations. The degree of interaction of nepafenac (NP), a nonsteroidal anti‐inflammatory prodrug was studied with ionic surfactant molecules such as cationic surfactant cetrytrimethyl ammonium bromide (CTAB) and anionic surfactant sodium dodecyl sulphate (SDS) in an aqueous medium
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Laminar flame speed measurement and combustion mechanism optimization of methanol–air mixtures Int. J. Chem. Kinet. (IF 1.5) Pub Date : 2024-03-11 Lei Wang, Zixing Zhang, Zheng Zhong
Laminar flame speeds of methanol/air mixtures at 338–398 K are measured by the heat flux method, extending the range of equivalence ratio up to 2.1. And a new optimized methanol mechanism with 94 reactions is proposed by using the particle swarm algorithm, adjusting 20 Arrhenius pre‐exponential factors in their uncertainty domains. The optimized model is compared with eight methanol combustion mechanisms
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Cationic surfactant modified iron nanoparticles for removal of orange II in batch mode: Kinetics, isotherms, mechanistic, and thermodynamic approach Int. J. Chem. Kinet. (IF 1.5) Pub Date : 2024-03-08 Khloud Saeed Al‐Thubaiti, Zaheer Khan
The interaction of cetyltrimethylammonium bromide (CTAB) with orange II has been studied spectrophotometrically. CTA‐Orange II complex was isolated from an aqueous solution with chloroform. The results indicate that the CTAB interacts in 1:1 stoichiometry with orange II. CTAB capped FeNPs were used as an adsorbent to the removal of CTA‐Orange II complex. Energy dispersive x‐ray spectroscope (EDX),
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Synthesis, thermal stability, and degradation kinetics of a novel boron‐containing novolac based on triphenyl borate Int. J. Chem. Kinet. (IF 1.5) Pub Date : 2024-03-08 Shijun Huang, Suyu Zhai, Wenzhong Lai, Kai Chen, Wangchuan Xiao, Jiwei Chen, Jida Bu
A novel boron‐containing novolac (triphenyl borate‐formaldehyde resin, TPBF) was synthesized. The structure, thermoplasticity, molecular weight, and molecular weight distribution of TPBF have been characterized with FT‐IR, melt viscosity, 13C NMR and GPC. The thermal stability of TPBF was investigated by TGA, indicating the thermal stability of TPBF was much better than that of normal novolac (phenol‐formaldehyde
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Application of the kinetic polynomial idea to describe catalytic hydrogenation of propene Int. J. Chem. Kinet. (IF 1.5) Pub Date : 2024-03-07 Mirosław Szukiewicz, Elżbieta Chmiel‐Szukiewicz, Lech Zaręba
The kinetics of heterogeneous catalytic reactions is a topic of theoretical and practical importance that combines theoretical and experimental efforts to achieve a deeper insight into the process. Theoretical aspects are concerned with determination of the process mechanism, whereas in practical applications kinetic experiments are applied to assist reactor design and scaling up of various processes
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A theoretical investigation to understand the difference in reactivities of secondary and tertiary propargylic alcohols with 1,3,5‐trimethoxybenzene in presence of Brnøsted acid Int. J. Chem. Kinet. (IF 1.5) Pub Date : 2024-03-06 Palash Jyoti Boruah, Moumita Debnath, Ankita Agarwal, Gitumoni Kalita, Paresh Nath Chatterjee, Amit Kumar Paul
The work presented here establishes the experimental findings of the reaction between secondary/tertiary propargylic alcohol (PA) and 1,3,5‐trimethoxybenzene (TMB) in the presence of acetonitrile solvent (MeCN) based on theoretical calculations. When secondary PA reacts, the reaction goes via SN2 pathway, where the reaction barrier is about 14.32 kcal/mol. On the other hand, tertiary PA reacts with
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A theoretical study on the mechanism and kinetics of the reactions between diazine isomers and OH radicals Int. J. Chem. Kinet. (IF 1.5) Pub Date : 2024-02-27 Seyyed Rasoul Hashemi, Jeffrey Koopman, Gunnar Nyman
The reactions of pyrazine, pyridazine, and pyrimidine with hydroxyl radicals are theoretically studied. The barrier heights obtained with different electronic structure methods indicate that the reactions can competitively proceed via either abstraction of a hydrogen atom by an OH radical or OH addition to carbon sites. However, the rate constants computed within the temperature range 200 to 1500 K
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Degradation of indigo carmine dye with peroxydisulphate ion in aqueous sulphuric acid phase: Kinetic study Int. J. Chem. Kinet. (IF 1.5) Pub Date : 2024-02-22 Patricia Ese Umoru, Ikechukwu Ugbaga Nkole, Titus Tobechukwu Ezeh
The quest for cleaner environments is a global concern. Hence, the investigation of degradation of the indigo carmine dye (IC) with peroxydisulphate ion in an aqueous sulphuric acid system with a view to understanding its kinetic degradation and mechanism. The degradation depicts first‐order kinetics in [S2O82−] and [IC], and the degradation mole ratio of IC: S2O82− is 1:1. The degradation rate is
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Ab initio kinetic study on the abstraction reactions of methylcyclohexane and implications for high-temperature ignition simulations from shock tube experiment Int. J. Chem. Kinet. (IF 1.5) Pub Date : 2024-01-29 Jinhu Liang, Ming-Xu Jia, Qian Yao, Guo-Jun Kang, Yang Zhang, Fengqi Zhao, Quan-De Wang
Methylcyclohexane (MCH) is the simplest alkylated cyclohexane, and has been widely employed in surrogate models to represent the cycloalkanes in real fuels. Thus, extensive experimental and kinetic modeling studies have been performed to understanding the combustion chemistry of MCH. However, through a detailed literature analysis, there still lack a systematic theoretical study on the abstraction
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Thermodynamic properties calculations of Cu-based species Int. J. Chem. Kinet. (IF 1.5) Pub Date : 2024-01-25 Muhammad Yousuf, Muhammad Fahad Arshad, Zhen-Yu Tian
This work focuses on the thermodynamic property calculations of seven copper-based species, namely copper, copper oxide, copper hydroxide, copper nitrate, and copper hydroxide nitrate. The structures of these species were optimized to achieve stable geometries. The density functional theory (DFT) calculations were employed to obtain various thermodynamic properties such as entropy, enthalpy, Gibbs
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Synthesis of isobutyl cinnamate based on DESs catalyst: Optimization and kinetics Int. J. Chem. Kinet. (IF 1.5) Pub Date : 2024-01-17 Jumei Xu, Ningrui Zhao, Zuoxiang Zeng, Weilan Xue
In this work, the optimum process conditions and kinetics of the green synthesis of isobutyl cinnamate using deep eutectic solvents (DESs) as catalysts were investigated. Isobutyl cinnamate is a spice with low toxicity and is widely used in the food industry. However, there is a lack of reports on its green synthesis. Three DESs were prepared by adjusting the mixing ratio of choline chloride (ChCl)
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Theoretical study on iso-pentanol oxidation chemistry: Fuel radical isomerization and decomposition kinetics and mechanism development Int. J. Chem. Kinet. (IF 1.5) Pub Date : 2024-01-10 Chao Zhou, Yaozong Duan, Zhen Huang, Dong Han
This study undertakes a detailed theoretical investigation into the iso-pentanol radical isomerization and decomposition kinetics and the mechanism development of the iso-pentanol oxidation. The CCSD(T)/CBS//M08-HX/6-311+G(2df,2p) method was adopted to calculate the reaction potential energy surface. The reaction rate coefficients were calculated by variational transition state theory (VTST) with multistructural
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Aqueous-phase reforming of model compounds of wet biomass to hydrogen on alumina-supported metal catalysts Int. J. Chem. Kinet. (IF 1.5) Pub Date : 2023-12-20 Rohini S. Zambare, Prakash D. Vaidya
Catalytic aqueous-phase reforming (APR) of wet biomass such as microalgae and activated sludge is a potential technique for the production of H2-rich gaseous products. In the present work, model compounds such as ethylene glycol, xylose and alanine were selected as representatives of the polyols, carbohydrates and proteins in wet biomass. APR trials were performed in a stirred batch reactor using commercial
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Automatic mechanism generation for the combustion of advanced biofuels: A case study for diethyl ether Int. J. Chem. Kinet. (IF 1.5) Pub Date : 2023-12-17 Christian A. Michelbach, Alison S. Tomlin
Advanced biofuels have the potential to supplant significant fractions of conventional liquid fossil fuels. However, the range of potential compounds could be wide depending on selected feedstocks and production processes. Not enough is known about the engine relevant behavior of many of these fuels, particularly when used within complex blends. Simulation tools may help to explore the combustion behavior
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Oxidation of the 1-naphthyl radical C10H7• with oxygen: Thermochemistry, kinetics, and possible reaction pathways Int. J. Chem. Kinet. (IF 1.5) Pub Date : 2023-12-12 Nadia Sebbar, Henning Bockhorn, Dimosthenis Trimis
The reaction of the 1-naphthyl radical C10H7• (A2•) with molecular (3O2) and atomic oxygen, as part of the oxidation reactions of naphthalene, is examined using ab-initio and DFT quantum chemistry calculations. The study focuses on pathways that produce the intermediate final products CO, phenyl and C2H2, which may constitute a repetitive reaction sequence for the successive diminution of six-membered
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Comparative study of the high-temperature auto-ignition of cyclopentane and tetrahydrofuran Int. J. Chem. Kinet. (IF 1.5) Pub Date : 2023-12-11 Hong-Quan Do, Benoîte Lefort, Zeynep Serinyel, Luis LeMoyne, Guillaume Dayma
Cyclopentane (C5H10) and tetrahydrofuran (C4H8O) are both five-membered ring compounds. The present study compares the auto-ignition of cyclopentane and tetrahydrofuran in a high-pressure shock-tube (20 atm). Twelve different mixtures were investigated at two different fuel initial mole fractions (1% and 2%): at Xfuel = 1%, three equivalence ratios, kept constant between cyclopentane and tetrahydrofuran
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Esterification of butyric acid with n-butanol: Kinetic study using experimental data and modeling Int. J. Chem. Kinet. (IF 1.5) Pub Date : 2023-12-04 Ashutosh Kumar Pathak, Madhusree Kundu
Present study involves the investigation of the esterification kinetics between butyric acid and n-butanol. This reaction was conducted in a batch reactor, utilizing homogeneous methanesulfonic acid (MSA) catalyst. Response surface methodology (RSM) was conducted prior to the kinetic study using “Design Expert; version-11.0” for finding the causal factors influencing the conversion of butyric acid
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Decoding Coumaphos: Tracing its journey in the lithosphere via degradation mechanisms and assessing sorption proficiency through kinetics study Int. J. Chem. Kinet. (IF 1.5) Pub Date : 2023-11-01 Sara Majid, Khuram Shahzad Ahmad, Ibrahim A. A., Muhammad Azad Malik
The fate of Coumaphos in the environment was evaluated through meticulous emulation and analysis of the intricate pedospheric matrices. The fate-determinative investigations entailed a meticulous examination of Coumaphos's behavior, encompassing adsorption and desorption characteristics and its decomposition rate via hydrolysis, photolysis, and intrinsic biological degradation in soil. The interactions
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Temperature dependent rate constant for the reaction of H-atoms with carbonyl sulfide Int. J. Chem. Kinet. (IF 1.5) Pub Date : 2023-10-29 Yuri Bedjanian
The kinetics of the reaction of H-atom with carbonyl sulfide (OCS) has been investigated at nearly 2 Torr total pressure of helium over a wide temperature range, T = 255–960 K, using a low-pressure discharge flow reactor combined with an electron impact ionization quadrupole mass spectrometer. The rate constant of the reaction H + OCS → SH + CO (1) was determined under pseudo-first order conditions
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Kinetics and mechanism of dissolved organic phosphorus (DOP) digestion by the UV/O3 process Int. J. Chem. Kinet. (IF 1.5) Pub Date : 2023-10-18 Jialong Zhu, Kaixuan Fang, Mengdi Zhang, Huixuan Chen, Mengfei Zhou, Xiaofang Sun
In this study, the kinetics and mechanism of UV/O3 synergistic oxidative digestion of dissolved organic phosphorus (DOP) were investigated, focusing on the ozone direct oxidation and hydroxyl radical oxidation parts of glufosinate and triphenyl phosphate (TPhP). The p-chlorobenzoic acid (p-CBA) was selected as the probe compound, and two kinds of reaction kinetic models were proposed by competitive
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A detailed reaction mechanism for hexamethyldisiloxane combustion via experiments and ReaxFF molecular dynamics simulations Int. J. Chem. Kinet. (IF 1.5) Pub Date : 2023-10-17 Yaosong Huang, Hao Chen
Hexamethyldisiloxane (HMDSO) is one of the main impurities in the syngas produced from sewage and landfill plants. In order to utilize this syngas or control the characteristics of the generated silica particles, it is crucial to understand the chemical kinetics of HMDSO combustion. This study investigated the process of HMDSO combustion using synchrotron radiation mass spectrometry (SRMS), gas chromatography
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Rate coefficients for the gas-phase OH + furan (C4H4O) reaction between 273 and 353 K Int. J. Chem. Kinet. (IF 1.5) Pub Date : 2023-10-17 Maria E. Angelaki, Manolis N. Romanias, James B. Burkholder, Vassileios C. Papadimitriou
Rate coefficients, k1, for the gas-phase OH radical reaction with the heterocyclic ether C4H4O (1,4-epoxybuta-1,3-diene, furan) were measured over the temperature range 273–353 K at 760 Torr (syn. air). Experiments were performed using: (i) the photochemical smog chamber THALAMOS (thermally regulated atmospheric simulation chamber, IMT NE, Douai-France) equipped with Fourier Transform Infrared (FTIR)
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Kinetics of esterification of acetic acid with n-butanol over different homogeneous acid catalysts Int. J. Chem. Kinet. (IF 1.5) Pub Date : 2023-10-16 Rakhi Soni, Ghoshna Jyoti
The esterification reaction of n-butanol and acetic acid has been performed in batch reactor in the presence of different homogeneous acid catalyst, namely sulfuric acid, nitric acid, and para toluene sulfonic acid (p-TSA). The objective of present research work is to investigate kinetic behavior of esterification reaction over the temperature range of 60°C–80°C. The effect of reaction parameter such
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Kinetics of direct and water-mediated tautomerization reactions of nucleobases at low temperatures ⩽200 K Int. J. Chem. Kinet. (IF 1.5) Pub Date : 2023-10-16 Judith Würmel, John M. Simmie
Detailed chemical kinetic mechanisms for the synthesis of complex organic molecules in the interstellar medium are at an early stage of developement. That such synthesis must take place is well-known from chemical analysis of sampled asteroids. As molecular complexity increases the number of possible structural isomers also increases with the consequence that the nascent species may adopt a different
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Adsorption of anionic methyl orange dye by polyaniline, poly(o-methylaniline) and poly(o-methoxyaniline) Int. J. Chem. Kinet. (IF 1.5) Pub Date : 2023-10-13 Timur T. Sadykov, Roman S. Syakaev, Anastasia N. Andriianova, Akhat G. Mustafin
This study reports the effect of substituents in the ortho position of polyaniline on the adsorption capacity to remove the anionic dye methyl orange (MO) from an aqueous solution. The aim of this study is the synthesis of polyaniline (PANI) and its derivatives, poly-o-methylaniline (poly-o-toluidine, POT) and poly-o-methoxyaniline (poly-o-anisidine, POA) for the adsorption removal of MO dye. All polymers
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Thermal degradation of virgin and waste plastics: Estimation of kinetic and thermodynamic parameters using model-free iso-conversional methods Int. J. Chem. Kinet. (IF 1.5) Pub Date : 2023-09-19 Rohit Kumar Singh, Prithviraj Gupta, Biswajit Ruj, Anup Kumar Sadhukhan, Parthapratim Gupta
Kinetic triplets—apparent activation energy (Ea), pre-exponential factor (A), and the reaction model—were estimated for the thermal degradation of three primary virgin and waste plastics, as well as mixed plastics waste. Model-free iso-conversional FWO, KAS, Starink, Kissinger and Vyzovkin and Friedman methods were employed for the kinetic analysis. The apparent activation energy was determined by
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Measurement and modeling of peroxides half-life: A thermo-kinetic approach Int. J. Chem. Kinet. (IF 1.5) Pub Date : 2023-09-12 Florin Dan, Pranav Bagaria, Brian Habersberger, Amy Koziol
Half-life values of organic peroxides at elevated temperature conditions are important in characterizing the reactivity and are often available in literature or through vendors. However, there is often lack of details/accuracy on methods used to obtain these values, as well as differences in methods across vendors and publications, thus resulting in discrepant reactivity profile. To address this, a
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Thermally activated persulfate oxidation of Basic Fuchsin dye: Effect of different operating parameters, kinetic, and thermodynamic study Int. J. Chem. Kinet. (IF 1.5) Pub Date : 2023-08-31 Naima Habache, Ouahiba Bechiri
The present paper aims to investigate the efficiency of thermal activation persulfate in eliminating the organic dye “Basic Fuchsin” (BF). In addition, the study attempts to elucidate the effect of different operating parameters, such as persulfate dosage (0.44–4.4 mM), the initial solution pH of (3–10), and temperature (25–50°C), on the process. The effects of various anions and water matrices on
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Kinetic regularities of resolution of amines racemates in the acylation reaction with chiral N-protected amino acids esters Int. J. Chem. Kinet. (IF 1.5) Pub Date : 2023-08-17 Stanislav Bakhtin, Marina Sinelnikova
In this work, the kinetic and stereochemical regularities of the kinetic resolution of the 1-phenylethylamine racemate in the acylation reaction under the action of optically active 4-nitrophenyl ester of N-protected phenylalanine in 2-propanol and 1,4-dioxane were studied. Kinetic measurements were carried out using UV spectroscopy. The studies of the reaction series made it possible to establish
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Temperature-dependent kinetics of the gas-phase reactions of Cl atoms with nopinone, ketolimonene, and myrtenal Int. J. Chem. Kinet. (IF 1.5) Pub Date : 2023-08-17 Mariam Fakih, Estelle Roth, Alexandre Tomas, Abdelkhaleq Chakir
In this study, the gas phase reaction of chlorine atoms with three first-generation oxidation products of monoterpene: (myrtenal C10H14O, nopinone C9H14O, and ketolimonene C9H14O) were investigated using a relative technique method. These compounds result from the atmospheric oxidation of monoterpene compounds such as α/β – pinene and limonene. Experiments were performed at temperature range 298–353
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Super rapid preparation of biodiesel over highly dispersed K2CO3 supported by LDH Int. J. Chem. Kinet. (IF 1.5) Pub Date : 2023-08-17 Ying Yang, Shuang Tao, Guangtao Li, Aijun Guo, Ying Tang
A new heterogeneous K2CO3 supported by a layered double hydroxide (LDH), Mg–Al hydrotalcite, was prepared and used as a catalyst for the biodiesel preparation by a tri-component coupling transesterification of methanol, vegetable oil, and methyl acetate. K2CO3/Mg-Al exhibits high catalytic activities, and biodiesel yield can reach 99.48% within 20 min under 60°C, with 6 wt.% of K2CO3/Mg-Al, 1:1:12
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An investigation of the catalytic performance of Fe–Mn/Al2O3 nanocatalyst for light olefins production using RSM method and kinetic study Int. J. Chem. Kinet. (IF 1.5) Pub Date : 2023-08-09 Maryam Arsalanfar
The Fe–Mn/Al2O3 nanocatalysts were manufactured via the sol-gel procedure and were evaluated for Fischer–Tropsch synthesis. The impact of different operational parameters of T, P, and H2/CO ratio on the catalytic performance for light olefins production has been studied using response surface methodology (RSM). Furthermore, the optimization and modeling of selected responses were also carried out via
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Salt effects on the reactivity for ligand substitution reactions of [Ru(CN)5OH2]3− anion with two naphthalene substituted ligands (nitroso-R-salt and α-nitroso-β-naphthol) in presence of Tetrapropylammonium bromide (Pr4NBr) and Sodium chloride (NaCl) Int. J. Chem. Kinet. (IF 1.5) Pub Date : 2023-08-02 Rupal Yadav, Abhishek Srivastava, Ruchi Singh, Radhey Mohan Naik, Shiv Bali Singh Yadav, Pradeep Kumar Pandey
The kinetics of the ligand exchange reaction between aquapentacyanoruthenate(II) [Ru(CN)5OH2]3− ion and naphthalene substituted ligands [α-nitroso-β-naphthol (αNβN), and nitroso-R-salt (NRS)] has been studied in aqueous salt solutions of sodium chloride (NaCl) or tetrapropylammonium bromide (Pr4NBr) salt. The kinetics was monitored spectrophotometrically at 525 nm corresponding to the λmax of reddish-brown-colored
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Nonenzymatic hydrolysis of 1,2:3,4-diepoxybutane: A kinetic study including pH, temperature, and ion effects Int. J. Chem. Kinet. (IF 1.5) Pub Date : 2023-08-01 Michał Romański, Jakub Mikołajewski, Franciszek Główka
1,3-Butadiene is a carcinogenic and mutagenic air pollutant metabolized to butane epoxides, among which 1,2:3,4-diepoxybutane (DEB) exhibits the highest genotoxicity. DEB is also formed by 1,3-butadiene oxidation in the air, producing a direct environmental and occupational exposure. In this paper, we studied the kinetics of the nonenzymatic hydrolysis of DEB at a wide range of pH and temperature,
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Kinetics of bis(2-methyl) butylene carbonate by transesterification of dimethyl carbonate with 1,4-butanediol Int. J. Chem. Kinet. (IF 1.5) Pub Date : 2023-07-31 Yanfang Zhao, Tingting Pei, Rihui Liang, Guoliang Zhao, Zhongkai Yang
The kinetic behavior of bis(2-methyl) butylene carbonate (BMBC) by the transesterification of dimethyl carbonate (DMC) with 1,4-butanediol (BDO) was investigated experimentally and theoretically. The Fourier transform infrared spectroscopy (FTIRs) test confirmed that the BMBC was successfully synthesized. The optimum preparation process of BMBC was investigated at atmospheric pressure, where Zn(Ac)2∙2H2O
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High-pressure oxidation of n-butane Int. J. Chem. Kinet. (IF 1.5) Pub Date : 2023-07-25 Hamid Hashemi, Jakob M. Christensen, Peter Glarborg, Sander Gersen, Martijn van Essen, Ziyu Wang, Yiguang Ju
The oxidation of n-butane at elevated pressures has been investigated by experiments in a laminar flow reactor at 100 bar and temperatures of 450–900 K. The onset temperature for reaction increased from 550 K under oxidizing conditions (Φ = 0.02) to 625 K under reducing conditions (Φ = 13). NTC behavior was observed at 600–650 K (Φ = 0.02) and 625–675 K (Φ = 1.0). A detailed chemical kinetic model
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High pressure, temperature, and solvent effect on the Diels–Alder cycloaddition reaction between thiobenzophenone and cyclopentadiene Int. J. Chem. Kinet. (IF 1.5) Pub Date : 2023-07-22 Dmitry A. Kornilov, Aliya A. Kornilova, Alexey A. Shulyatiev, Oleg V. Anikin, Akhat G. Mustafin
The data on high hydrostatic pressure, temperature, and solvent influence on the Diels–Alder reaction rate of thiobenzophenone with cyclopentadiene have been obtained. Activation enthalpies, entropies, volumes, and reaction volumes in several solvents have been determined. The activation entropies and volumes of the Diels–Alder reaction of thiobenzophenone with cyclopentadiene are close to the corresponding
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Thermochemical behavior and kinetics study of algae pyrolysis using iron oxide catalyst Int. J. Chem. Kinet. (IF 1.5) Pub Date : 2023-07-22 Anjana P. Anantharaman, Osipalli Bangarraju, Chalamala Jaya Prakash, Tamilmani Jayabalan
The shift in emphasis from fossil fuel-derived energy to waste-to-energy technologies has widened the possibility for environmentally sustainable methods such as pyrolysis. Algae collected from local sources that grow in wastewater using atmospheric CO2 is a potential feedstock for pyrolysis. Thus, the work focuses on studying the pyrolysis reaction of macroalgae sourced from regional sources in the
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Chemical kinetic analysis on the auto-ignition characteristics of natural gas–diesel dual-fuel combustion under engine-relevant conditions Int. J. Chem. Kinet. (IF 1.5) Pub Date : 2023-07-12 Guanlin Liu, Xun Wang, Mingke Xie, Yanli Gong, Jianqin Fu, Jingping Liu
With the advent of energy crisis and stringent emission regulations, natural gas (NG)/diesel dual-fuel engines have entered the popular view. In this paper, the accurate boundary conditions are determined by the Converge model and the transient parameters were introduced into the chemical kinetics model to make the operating conditions more closely match the actual engine operating conditions. The
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Kinetics of the tautomerization of thioimidic acids R−C(SH)NH → R−C(S)NH2: For R = H, F, HO, CN, NC, H2N, HC(O), HC(S), HC≡ C, CH3, CF3, H2C=CH, HOCH2, H2NCH2,CH3C(O), C2H5, (CH3)2CH, C6H5 Int. J. Chem. Kinet. (IF 1.5) Pub Date : 2023-07-10 Judith Würmel, John M. Simmie
The kinetics of the tautomerization of thio-imidic acids RC(SH)NH were determined at low (50–300 K) and high (500–1500 K) temperatures as R was varied to encompass mono- and diatomic species H, F, HO, NC, CN through H2N, HC(O), HC(S), HC≡ C, H3C, F3C, HOCH2, H2C=CH, CH3C(O), H2NCH2 and including ethyl, isopropyl and phenyl groups. The presence of a labile H-atom on the R-group can give rise to an alternative
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Adsorption of Congo red dye using metal oxide nano-adsorbents: Past, present, and future perspective Int. J. Chem. Kinet. (IF 1.5) Pub Date : 2023-07-06 Yogita Patil, Sanjay Attarde, Rajesh Dhake, Umesh Fegade, Abdel-Nasser M. A. Alaghaz
The latest developments in the adsorption of organic dyes by adsorbents (metal oxides, modified metal oxides) were addressed in this review study. The main goal of this paper is to sort out the dispersion information of adsorbent materials, which are often employed in organic dye adsorption. The review dedicated to the specific dyes adsorption using various adsorbent (metal oxides, modified metal oxides)
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Kinetics and thermodynamics of non-isothermal pyrolysis of Terminalia chebula branches at different heating rates Int. J. Chem. Kinet. (IF 1.5) Pub Date : 2023-07-06 Narra Thejaswini, Praveen Kumar Reddy Annapureddy, Draksharapu Rammohan, Nanda Kishore
Non-isothermal thermogravimetric tests of Terminalia chebula (Helikha) were conducted under inert N2 gas environment for temperatures (25–900°C) at heating rates of 10, 20, 35, and 55°C min−1. Kinetic triplet approximated employing five iso-conversional methods namely, differential Friedman method (DFM), distributed activation method (DAEM), Ozawa–Flynn–Wall (OFW), Kissinger–Akahira–Sunose (KAS), and
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Reactivity of tert-butylperoxyl radical with some phenylthiazolidine derivatives and probucol Int. J. Chem. Kinet. (IF 1.5) Pub Date : 2023-07-05 Levon Tavadyan, Hakob Tonikyan, Adrine Sahakyan, Makich Musaelyan
The hybrid molecule phenylthiazolidine derivatives and probucol were kinetically examined as antioxidants (AOs) in scavenging tert-butylperoxyl radical (t-BuOO•) with comparable to the reference AO, butylated hydroxytoluene (BHT). The anti-t-BuOO• reactivity of phenylthiazolidine derivatives and probucol was established using the direct kinetic electron paramagnetic resonance (EPR) technique with pulse
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Phosphorus adsorption efficiency and characteristic analysis of basic oxygen furnace slag Int. J. Chem. Kinet. (IF 1.5) Pub Date : 2023-06-13 Shu-Lung Kuo, Ching-Lin Ho, I-Chan Kao
A large amount of furnace slag is produced from steelmaking every year. The resultant by-products will severely damage the natural environment and ecosystems if not treated properly. Businesses worldwide have thus been striving for slag recycling and solving various complex problems. In this study, basic oxygen furnace slag (BOFS) was regarded as an adsorbent to adsorb phosphate in water. In addition
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HO2•$_{2}^{\bullet }$+O3 → OH•+2O2 reaction: A potential source of vibrationally hot OH radicals in the atmosphere Int. J. Chem. Kinet. (IF 1.5) Pub Date : 2023-06-12 Philips Kumar Rai, Pradeep Kumar
In the present work, using on-the-fly classical trajectory calculations along with quantum chemical computation, we have shown that HO 2 • $_{2}^{\bullet }$ +O3→ OH•+2O2 reaction can be a potential source of the vibrationally excited OH radical. The investigation suggests that OH radical will be majorly produced in ν=1 and ν=2 states. We have also shown that the vibrationally hot OH radical is key
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Mathematical simulation and optimization of xylene isomerization reactor to enhance p-xylene production Int. J. Chem. Kinet. (IF 1.5) Pub Date : 2023-06-12 Ali Hafizi, Mohammad Farsi, Morteza Esfandyari
This study investigated mathematical modeling and optimization of the xylene isomerization reaction in a commercial adiabatic reactor. The proposed model, consisting of a set of algebraic and ordinary differential equations, is based on a heterogeneous one-dimensional steady-state formulation. To verify the proposed model, the simulation results have been compared to available data from an industrial
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Role of methyldioxy radical chemistry in high-pressure methane combustion in CO2 Int. J. Chem. Kinet. (IF 1.5) Pub Date : 2023-06-11 James M. Harman-Thomas, Derek B. Ingham, Kevin J. Hughes, Mohamed Pourkashanian
The combustion chambers of direct-fired supercritical CO2 power plants operate at pressures of approximately 300 bar and CO2 dilutions of up to 96%. The rate coefficients used in existing chemical kinetic mechanisms are validated for much lower pressures and much smaller concentrations of CO2. Recently, the UoS sCO2 1.0 and UoS sCO2 2.0 mechanisms have been developed to better predict ignition delay
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Leaching of rare earth elements from coal ash using low molecular weight organocarboxylic acids: Complexation overview and kinetic evaluation Int. J. Chem. Kinet. (IF 1.5) Pub Date : 2023-06-07 Riya Banerjee, Saswati Chakladar, Shyamal K. Chattopadhyay, Sanchita Chakravarty
The study of thermodynamics and kinetics of leaching rare earth elements (REEs) is a fundamental aspect in understanding the mechanism behind the leaching process. Leaching of REEs from coal ash with aqueous solution of organocarboxylic acid is a heterogeneous fluid-particle system. In the present study, the leaching mechanisms of these three potential organocarboxylic acids, tartaric acid, lactic
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Kinetic and equilibrium studies of adsorption of acid blue dye onto preformed flocs as adsorbents Int. J. Chem. Kinet. (IF 1.5) Pub Date : 2023-05-25 Nijagala Munilakshmi, Muduru Srimurali, Janakiram Karthikeyan, Charmathi Nagaraju
Adsorption studies of decolorization of Acid blue dye by using novel adsorbents of preformed flocs of Aluminum Sulphate, Ferric Chloride, and Ferrous Sulphate were carried out through non-flow batch sorption studies. The influence of pH, equilibrium contact time, and floc dose on color removal was studied. Kinetic and equilibrium studies were carried out to know the efficacy of adsorbents in the decolorization
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Room temperature rate coefficients for the reaction of chlorine atoms with a series of volatile methylsiloxanes (L2-L5, D3-D6) Int. J. Chem. Kinet. (IF 1.5) Pub Date : 2023-05-25 Anjitha Sarachandra Kumar Geetha, Tomas Mikoviny, Felix Piel, Armin Wisthaler
The kinetics of chlorine (Cl) atom reactions with a series of volatile methylsiloxanes (VMS) including hexamethyldisiloxane (L2), octamethyltrisiloxane (L3), decamethyltetrasiloxane (L4), dodecamethylpentasiloxane (L5), hexamethylcyclotrisiloxane (D3), octamethylcyclotetrasiloxane (D4), decamethylcyclopentasiloxane (D5), and dodecamethylcyclohexasiloxane (D6) were investigated in relative rate experiments
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Determination of kinetic characteristics of molecule thermodesorption on the surface of oxidated molybdenum Int. J. Chem. Kinet. (IF 1.5) Pub Date : 2023-05-24 Ganiboy Todjievicch Rakhmanov, Dilshadbek Tursunbaevich Usmanov
Adsorption and surface ionization (SI) of morphine molecules С17Н19NО3 with (m/z 285) on the surface of oxidized molybdenum was studied by voltage modulation method (VMM) with a high-vacuum mass spectrometric setup using a “black chamber” with all walls cooled with liquid nitrogen. The SI mass spectra and temperature dependences of ion current of C9H7N+CH3 radical with m/z 144 were obtained by ionization
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Comparison of inhibition performance of thiadiazole derivatives containing sulfhydryl groups: Experimental and theoretical calculations Int. J. Chem. Kinet. (IF 1.5) Pub Date : 2023-05-17 Xuan Liang, Yi-Heng Gui, Qing-Xian Yue, Rui Ding, Jie Liu, Hai-Bin Yu
Corrosion inhibitors could significantly reduce the corrosion effect of seawater on carbon steels, which were widely used in seawater cooling systems and seawater desalination systems. The corrosion inhibition properties of 1,3,4-thiediazole (TD) and 2-mercapto-1,3,4-thiadiazole (MTD) and their relationship with molecular structures were systematically studied by experimental and theoretical methods
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The inhibition performance of anionic surfactant and zwitterionic surfactant toward the corrosion of carbon steel in NaCl solution Int. J. Chem. Kinet. (IF 1.5) Pub Date : 2023-05-16 Chaodang Wu, Heng Yang, Shangqi Zhang, Peng Han, Haoran Sun, Zixiang Sheng, Haobo Yu, Xiaomei Ma
Carbon steel suffers from serious corrosion in NaCl solution, the development of effective inhibitor has become a hot issue. The corrosion inhibition performance of sodium lauryl ether sulfate (AES) and lauryl betaine (BS-12) and the mixture of the two inhibitors were studied using electrochemical and weight-loss methods. Results showed the corrosion inhibition efficiency order is AES + BS-12 > BS-12 > AES
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Theoretical kinetics analysis of the OH + CH3OH hydrogen abstraction reaction using a full-dimensional potential energy surface Int. J. Chem. Kinet. (IF 1.5) Pub Date : 2023-05-14 Joaquín Espinosa-Garcia, Moisés Garcia-Chamorro
Based on an analytical full-dimensional potential energy surface (PES), named PES-2022, fitted to high-level ab initio calculations previously developed by our group and specifically developed to describe this polyatomic reactive process, an exhaustive kinetics analysis was performed in the temperature range 50–2000 K, that is, interstellar, atmospheric and combustion conditions. Using the competitive
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Kinetics of the cross-reaction of CH3O2 + HO2 radicals measured in the Highly Instrumented Reactor for Atmospheric Chemistry Int. J. Chem. Kinet. (IF 1.5) Pub Date : 2023-05-12 Freja F. Østerstrøm, Lavinia Onel, Alexander Brennan, Joseph M. Parr, Lisa K. Whalley, Paul W. Seakins, Dwayne E. Heard
The sensitive Fluorescence Assay by Gas Expansion (FAGE) method has been used to detect methyl peroxy (CH3O2) and hydroperoxyl (HO2) radicals after their conversion by titration with excess NO to methoxy (CH3O) and hydroxyl (OH) radicals, respectively, to study the kinetics of the reaction of CH3O2 + HO2 radicals. The rate coefficient of the reaction was measured in the Highly Instrumented Reactor
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Decomposition reaction kinetics of double-base propellant catalyzed with graphene oxide–copper oxide nanocomposite Int. J. Chem. Kinet. (IF 1.5) Pub Date : 2023-05-02 Elamine Louafi, Moulai Karim Boulkadid, Raouf Belgacemi, Sabri Touidjine, Hamdane Akbi, Samir Belkhiri, Fouad Benaliouche
The purpose of this paper is the investigation of the catalytic effect of graphene oxide–copper oxide nanocomposite (GCNC) on the thermal comportment and decomposition reaction kinetics of a double-base propellant (DBP) formulation. Differential scanning calorimetry (DSC) was used to conduct the thermal analysis. Using well-known iso-conversional kinetics methods, namely, Vyazovkin's nonlinear integral
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Burning rate catalysts action on the trinitroresorcinol combustion wave parameters Int. J. Chem. Kinet. (IF 1.5) Pub Date : 2023-04-24 Anatoly P. Denisyuk, Zar N. Aung, Vladimir A. Sizov, Larisa A. Demidova, Alexey O. Merkushkin
The effect of burning rate catalyst—3% nickel salicylate (NS) with 1% carbon nanotubes (CNT)—on the combustion wave parameters of trinitroresorcinol (TNR) at 2 MPa as well as on the structure and elemental composition of the carbon frame on the surface of quenched TNR samples at 2 and 15 MPa were studied. The catalyst itself increases the burning rate by ∼4.3 times. It is shown that for the sample
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Substituent effects in the tautomerization of imidic acids R−C(OH)=NH → R−C(O)NH2: Kinetic implications for the formation of peptide bonds in the interstellar medium Int. J. Chem. Kinet. (IF 1.5) Pub Date : 2023-04-21 Judith Würmel, John M. Simmie
A number of amides, RC(O)NH2, have been detected spectroscopically in the space between the stars. Naturally the study of how these are formed is an important question on the path of chemical evolution from the elements C, H, N, O, P, … to life because the so-called peptide-bond −C(O)−NH− is a key linkage in poly-amino acids or proteins. Both cyanides and water are abundant in the interstellar medium
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Effect of cationic surfactant on Ru(III) catalyzed L-glutamic acid oxidation by hexacyanoferrate(III) Int. J. Chem. Kinet. (IF 1.5) Pub Date : 2023-04-17 Abhishek Srivastava, Madhav Krishna Goswami, Rajeev Kumar Dohare, Neetu Srivastava, Krishna Srivastava
In CTAB micellar medium, the kinetic investigation of Ru(III) promoted oxidation of L-glutamic acid (Glu) by [Fe(CN)6]3− was carried out by recording the decline in absorbance at 420 nm, which corresponds to [Fe(CN)6]3−. By adjusting one variable at a time, the progression of the reaction has been inspected as a function of [OH−], ionic strength, [CTAB], [Ru3+], [Glu], [Fe(CN)63−], and temperature