Detailed gas‐phase chemical kinetic models are widely used in combustion research, and many new mechanisms for different fuels and reacting conditions are developed each year. Recent works have highlighted the need for error checking when preparing such models, but a useful community tool to perform such analysis is missing. In this work, we present a simple online tool to screen chemical kinetic mechanisms

The adiabatic mechanism of the reaction of trichloroethylene with O(3P), exploring the various O‐atom addition and H‐atom abstraction channels, is theoretically studied at the MP2/6‐311++G(2d, 2p), MP2/aug‐cc‐pVTZ, CCSD/6‐31G(d), G3, and CBS‐QB3 levels of theory. From a kinetic point of view, the addition to the less substituted carbon atom of the double bond is more favorable than the addition to

The 1081 species cyclohexane‐oxidation elementary reaction mechanism of Silke et al. (DOI:10.1021/jp067592d) is reduced in the number of species by a factor using the local self‐similarity tabulation (LS2T) method. Reduced‐species mechanisms of both 20 (R20) and 15 (R15) species are created in the high‐pressure combustion regime typical of diesel engines. To evaluate the performance of R20 and R15

Mechanism and kinetics of the thermal pyrolysis of ethyl 2‐furoate were studied in a wide range of conditions (ie, 500‐1500 K and 1‐7600 Torr) using the accurate dual‐level theory CCSD(T)&MP2(FC)//B3LYP/aug‐cc‐pVTZ and state‐of‐the‐art Rice‐Ramsperger‐Kassel‐Marcus based master equation rate model including hindered internal rotation and tunneling treatments. The predicted rate coefficients are found

A new method for calculating low‐pressure strong‐collision rate constants of dissociation and recombination reactions was proposed. The method is based on determining the density of states of the internal degrees of freedom of the reactant molecule by applying the inverse Laplace transform to the respective partition function, which, in turn, is calculated from the thermodynamic properties in the form

The hydrogen abstraction reactions from hydrazine and its methyl derivatives by the H atom have been investigated theoretically by using CBS‐QB3//DSD‐BLYP‐D3(BJ)/Def2‐TZVP quantum chemical calculations and transition state theory calculations coupled with various tunneling correction methods. Both the products and transition state energies of the hydrogen abstraction from the amino group were stabilized

This study reports experimental data and kinetic modeling of acetic acid esterification with n‐pentanol using sulfated zirconia as a catalyst. Reactions were carried out in an isothermal well‐mixed batch reactor at different temperatures (50‐80°C), n‐pentanol to acid molar ratios (1:1‐3:1), and catalyst loadings (5‐10 wt% in relation to the total amount of acetic acid). The reaction mechanism regarding

The experimental data of six different types of Pt‐containing alumina catalysts are used to study the detailed and rigorous kinetics of the methylcyclohexane dehydrogenation reaction. A large number of kinetic rate equations were formulated using the power law kinetics and the Langmuir‐Hinshelwood‐Hougen‐Watson (LHHW) kinetics, which were tested against the experimental data. For each catalyst, the

Sodium arsenate, the main component of arsenic‐containing solid waste pollutants, causes serious environmental health threats. Crystallization is one of the effective methods for separating and purifying sodium arsenate from arsenic‐alkali residue lixivium. However, the crystallization process is limited for its low observability and the lack of separation and purification data. In this work, a laser

In the current research, biodiesel production was investigated in the presence of solid catalysts of K2CO3/Al2O3 by transesterification of rapeseed oil. The specifications of produced fatty acid methyl esters like viscosity and flash point were studied, and it was noted that they complied with the requirements of ASTM D6751. In addition, the kinetic and thermodynamic parameters were explored considering

Reactions of aniline derivatives in dimethyl sulfoxide with phenyl 1‐(2,4‐dinitronaphthyl) ether yield aryl 1‐(2,4‐dinitronaphthyl) amine, which results in substitution of the phenoxy groups at the naphthyl ipso carbon atom. Rate constants were measured spectrophotometrically, and reaction proton transfer was rate limiting. The values of the rate coefficients indicate a rate‐limiting proton transfer

The kinetic curves for oxidation of dopamine hydrochloride in aqueous solution in the presence of ammonium peroxydisulfate were obtained by UV–vis spectroscopy and potentiometry. It was shown that the reaction follows the first‐order kinetic equation and proceeds at a low rate. The values for the activation energy and the preexponential factor were determined as 75 kJ × mol−1 and 4 × 108 s−1, respectively

Due to increasing demands for ecofriendly processes within the framework of green chemistry, and having shown substantial properties, especially in terms of toxicity, biodegradability, cost, and ease of preparation under ambient conditions, deep eutectic solvents (DESs) have become a suitable candidate as green solvents for reaction media in the past decade. In this work, condensation reaction of some

Collision rate constants and third‐body collision efficiencies are calculated for more than 300 alkanes, alcohols, and hydroperoxides, for the bath gases He, Ar, H2, and N2, and from 300 to 2000 K. The data set includes highly branched species and species with as many as 16 nonhydrogen atoms N, and it is analyzed to develop strategies for estimating collision properties more generally. Simple analytic

In this study, ZSM‐5, which is a Mobil‐type five‐type zeolite with well‐defined crystal morphology, is successfully synthesized via a seed‐assisted, liquid‐free method that uses iron ore tailings as a silica source. The ZSM‐5 crystallization kinetics at 423, 433, and 443 K and different synthesis times are investigated to identify the nucleation and crystallization mechanisms of the synthesized ZSM‐5

Kinetics of hydroformylation of camphene was investigated in the presence of [Rh(CO)2(acac)]/P(OPh)3 catalyst in a temperature range of 363–383 K. The influence of parameters such as stirring speed, camphene, catalyst, ligand concentrations, and partial pressures of H2 and CO on the activity and selectivity of the catalyst has been studied. The rate showed a first‐order dependence with respect to catalyst

The objective of this research work was to investigate the kinetics of esterification of acetic acid with n ‐butanol through the variation of experimental parameters. The reaction mixture was catalyzed heterogeneously by a sulfonated catalyst in batch mode of operation. The catalyst was prepared from abundantly available agro‐waste, Cajanus cajan husk by chemical activation process, which produces

The kinetic parameters and enthalpies of the Diels–Alder reactions between cyclopentadiene and 2,3‐dicyano‐1,4‐benzoquinone leading to the formation of two different monoadducts and bisadduct were determined. The stability of adducts is compared. Monoadduct appears to be thermodynamically more stable than the bisadduct. Comparison with the other Diels–Alder reactions studied previously allows us to

Kinetics of the reaction of Cl atoms with methanol has been investigated at 2 Torr total pressure of helium and over a wide temperature range 225‐950 K, using a discharge flow reactor combined with an electron impact ionization quadrupole mass spectrometer. The rate constant of the reaction Cl + CH3OH → products (1) was determined using both absolute measurements under pseudo‐first order conditions

The kinetics of the self‐reaction of BrO radicals has been studied over a wide temperature range (T = 220‐950 K) at 2 Torr total pressure of He using a low‐pressure flow reactor combined with a quadrupole mass spectrometer: BrO + BrO → 2Br + O2 (1a) and BrO + BrO → Br2 + O2 (1b). The overall rate constant for this reaction (defined by d[BrO]/dt = –2k1[BrO]2) was found to be k1 = k1a +k1b = (1.32 ±

The sequestration of carbon dioxide fumes from oxyfuel combustion is used to reduce significantly the carbon dioxide emissions from coal‐fired power plants. Impurities like nitric oxide, present in the fumes, can cause technical difficulties during the capture, the treatment, the transport, and the storage steps of the CO2 fumes. The purpose of this study is to better understand the oxidation of nitric

In this article, a binderless dealuminated HZSM‐5 zeolite (Si/Al = 41.4) was used as a catalyst for the isomerization of a mixture of ethylbenzene and xylene. The experimental results indicated that at low residence times the catalyst is effective to isomerize the ethylbenzene into xylenes. A comprehensive kinetic model considering chemisorption, surface chemical reactions, and diffusional processes

We established a gas‐phase, elementary reaction model for chemical vapor deposition of silicon carbide from methyltrichlorosilane (MTS) and H2, based on the model developed at Iowa State University (ISU). The ISU model did not reproduce our experimental results, decomposition behavior of MTS in the gas phase in an environment with H2. Therefore, we made several modifications to the ISU model. Of the

The graphene nanosheet (GNS) is used as a catalyst support for various catalytic reactions. A comprehensive study of functionalized GNS (FGNS)‐supported catalyst for the purpose of hydrocracking (HDC) process provides a guide to exploring the potential applications and discovering their superior properties. In this research, to study the effect of the support on the conversion and selectivity of n‐hexadecane

Rate coefficients for the OH + (CH3)3SiCl (trimethylchlorosilane) gas‐phase reaction were measured over the temperature range 295–375 K using a pulsed laser photolysis laser‐induced fluorescence technique. The room temperature rate coefficient was determined to be k1(295 K) = (2.51 ± 0.13) × 10−13 cm3 molecule–1 s–1. The Arrhenius expression k1(T) = (7.06 ± 2.15) × 10−12 exp[–(992 ± 101)/T] cm3 molecule–1

A new modified walnut shell was prepared by grafting l‐aspartic acid (ASP) to walnut shell (WNS) in the hydrochloric acid solution (1.0 M). The effects of stirring speed, particle size, solid‐liquid ratio, temperature, and modifying agent concentration on grafting yield were studied. The grafting process conditions were optimized, and the grafting yield of WNS reached ∼14 wt%. The kinetics of the grafting

The products of the Cl‐atom‐initiated oxidation of hydroxyacetone (HYAC, CH3C(O)CH2OH) have been examined under conditions relevant to the earth's lower atmosphere. Over the range of temperatures studied (252‐298 K), in the absence of NOx, methylglyoxal (CH3C(=O)CH=O, MGLY) was formed with a primary yield >84% (96 ± 9% at 298 K), while in the presence of elevated NOx, MGLY and formic acid were both

Uncertainty analysis is a useful tool for inspecting and improving detailed kinetic mechanisms because it can identify the greatest sources of model output error. Owing to the very nonlinear relationship between kinetic and thermodynamic parameters and computed concentrations, model predictions can be extremely sensitive to uncertainties in some parameters while uncertainties in other parameters can

Increasing energy demand in the world leads to more electricity generation mainly at fossil fuel power plants. Greenhouse gases are thus produced and mostly emitted to the atmosphere directly, resulting in global warming and climate change. Carbon dioxide is believed to be a main pollutant among greenhouse gases responsible from global warming. Conventional systems using mostly amine solutions to capture

More than 70% of the world's nickel reserves are found in laterite ores. In this research, a laterite ore sample, containing Ni, Co, and Fe, was employed to study the recovery of nickel and cobalt. Thus, the effect of calcination, acid concentration, percent solids, and stirring rate on nickel and cobalt recoveries from an iron‐rich laterite sample was investigated. Optimization with response surface

Levels of the stabilized Criegee Intermediate (sCI), produced via the ozonolysis of unsaturated volatile organic compounds (VOCs), were estimated at two London urban sites (Marylebone Road and Eltham) and one rural site (Harwell) in the UK over the period of 1998-2012. The steady-state approximation was applied to data obtained from the NETCEN (National Environmental Technology Centre) database, and

A comprehensive and hierarchical optimization of a joint hydrogen and syngas combustion mechanism has been carried out. The Kéromnès et al. (Combust Flame, 2013, 160, 995-1011) mechanism for syngas combustion was updated with our recently optimized hydrogen combustion mechanism (Varga et al., Proc Combust Inst, 2015, 35, 589-596) and optimized using a comprehensive set of direct and indirect experimental

Reaction with hydroxyl radicals (OH) is the major pathway for removal of cyclic volatile methyl siloxanes (cVMS) from air. We present new measurements of second-order rate constants for reactions of the cVMS octamethylcyclotetrasiloxane (D4), decamethylcyclopentasiloxane (D5), and dodecamethylcyclohexasiloxane (D6) with OH determined at temperatures between 313 and 353 K. Our measurements were made

The bimolecular rate coefficients [Formula: see text] and [Formula: see text] were measured using the relative rate technique at (297 ± 3) K and 1 atmosphere total pressure. Values of (2.7 ± 0.7) and (4.0 ± 1.0) × 10-15 cm3 molecule-1 s-1 were observed for [Formula: see text] and [Formula: see text], respectively. In addition, the products of [Formula: see text] and [Formula: see text] gas-phase reactions