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The catalytic removal of C2H2 by Cu2O was studied by investigating the adsorption and partial oxidation mechanism of C2H2 on both perfect (stoichiometric) and CuCUS-defective Cu2O (111) surface models using density functional theory calculations. The chemisorption of C2H2 on perfect and defective surface models needs to overcome the energy barrier of 0.70 and 0.81 eV at 0 K. The direct decomposition of C2H2 on both surface models is energy demanding with the energy barrier of 1.92 and 1.62 eV for the perfect and defective surface models, respectively. The H-abstractions of the chemisorbed C2H2 by a series of radicals including H, OH, HO2, CH3, O, and O2 following the Langmuir–Hinshelwood mechanism have been compared. On the perfect Cu2O (111) surface model, the activity order of the adsorbed radicals toward H-abstraction of C2H2 is: OH > O2 > HO2 > O > CH3 > H, while on the defective Cu2O (111) surface model, the activity follows the sequence: O > OH > O2 > HO2 > H > CH3. The CuCUS defect could remarkably facilitate the H-abstraction of C2H2 by O2. The partial oxidation of C2H2 on the Cu2O (111) surface model tends to proceed with the chemisorption process and the following H-abstraction process rather than the direct decomposition process. The reaction of C2H2 H-abstraction by O2 dictates the C2H2 overall reaction rate on the perfect Cu2O (111) surface model and the chemisorption of C2H2 is the rate-determining step on the defective Cu2O (111) surface model. The results of this work could benefit the understanding of the C2H2 reaction on the Cu2O (111) surface and future heterogeneous modeling. [ABSTRACT FROM AUTHOR]

As a polar solvent, N, N-Dimethylformamide (DMF) is a potential source of volatile organic compounds during industrial processing. The potential energy surface and pressure-dependent rate coefficients of DMF primary and secondary thermal decomposition were theoretically investigated by automatic ab initio calculations. A singlet aminohydroxycarbene route generating CO is found to be the most energetically favored channel among the unimolecular initiation reactions with a tight transition state. A kinetic model was proposed for DMF pyrolysis prediction and validated against the speciation data newly obtained from synchrotron vacuum ultraviolet photoionization mass spectrometry in a flow reactor within 773 K–1048 K and literature data in a jet stirred reactor within 450 K–900 K at atmospheric pressure. Satisfactory agreements were obtained for the major intermediates and products, but the model failed to capture the formation of some oxygenated compounds, possibly due to the missing reaction pathway for bimolecular addition. During pyrolysis, DMF is mainly consumed by the hydrogen abstraction reaction as the relatively high C N bond energy hinders the barrierless homolytic cleavage. Unlike aldehydes where the carbonyl site is favored, H-abstraction from DMF methyl sites is prevalent, although the acylamino group readily undergoes decarbonylation and β-scission forming oxygenated and nitrogenous parts. Consequently, CO and HCN are the major pyrolysis products. Besides, by incorporating essential high temperature kinetics, extended validation was conducted against the available intermediate temperature autoignition delay times (1000–1350 K, 2 bar) and laminar burning velocity data, and the reason for the discrepancy between the model prediction and experiments was inferred according to the sensitivity analyses. [ABSTRACT FROM AUTHOR]

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 free energy, and heat capacity at constant pressure. A comparative investigation was performed on the temperature‐dependent behavior of key thermodynamic parameters. Species characterized by a higher quantity of atoms tend to demonstrate elevated thermodynamic properties. Copper and copper hydroxide nitrate had higher thermodynamic values than their oxides and other counterparts. It should be noted that the thermodynamic properties of copper hydroxide nitrate were newly computed, and the results showed that the thermodynamic values of the compound structure were higher than their crystalline counterparts. Moreover, due to the large structure size and solid phase, these thermodynamic values exhibited discrepancies with previously calculated computational and experimental values. The thermodynamic property values that depended on temperature were transformed into NASA 7‐Coefficient polynomials parameterization. The newly determined thermodynamic data and polynomials provide valuable insights into the thermodynamic behavior of copper‐based species. It will help better understand their surface sites and different crystalline structures. Such data can be used to better understand a variety of industrial processes, including combustion, gasification, chemical synthesis, and further to enhance efficiency, reduce costs, and minimize hazardous environmental emissions. [ABSTRACT FROM AUTHOR]

This study aims to investigate the co-combustion mechanism of coal and corn residue on a fixed-bed reactor at low temperature, the decomposition characteristics were studied by advanced vacuum ultraviolet photoionization mass spectrometry (PI−TOFMS). The mass spectra and evolution profiles of combustion products (from 300 to 800 °C) were measured. As reaction temperature increased, the relative ion intensities of typical combustion products were investigated, and the difference with previous pyrolysis study was also discussed. The results reveal that cellulose and lignin in corn residue is faster to react than hemicellulose. Coal has an influence on the lignin rather than cellulose and hemicellulose of corn residue in blend. Coal has no effect on the production of furfuryl alcohol obtained from coal-corn residue blend. The current study on the co-combustion mechanism is beneficial to optimize the product distribution and improve combustion efficiency. • The oxidation of coal, corn residue, and their blend were studied with PI−TOFMS. • Lignin in blend was affected by coal, while hemicellulose and cellulose not. • The mass spectra and evolution profiles of oxidation products were measured. • The comparison between oxidation and pyrolysis processes are discussed. • Target products can be achieved by optimizing reaction time and temperature. [ABSTRACT FROM AUTHOR]

A comparison study of the oxidation of n-propylbenzene (NPB), iso-propylbenzene (IPB), 1,3,5-trimethylbenzene (T135MB), 1,2,4-trimethylbenzene (T124MB) in a same jet-stirred reactor was performed to find a most suitable transport fuel as a surrogate component. The experimental results show that IPB with the weakest C H bond tends to be the most active fuel among the four C 9 H 12 fuels, while T135MB is the slowest. Ten common intermediates detected in all experiments and eight characteristic intermediates were comprehensively compared, including hydrocarbons, aromatics and oxygenated species. NPB and IPB tend to produce more hydrocarbons and benzene, while T124MB and T135MB generate more toluene and acrolein. Based on the previous studies, an universal mechanism was presented by involving the four sub-mechanisms with good prediction on the measured results. The rate-of-production analysis shows that H-abstraction on the methyl or propyl is the dominant consumption pathway of C 9 H 12 fuels, while C 9 H 11 radicals maintains bigger differences than the initial reactions. Sensitivity analysis shows that CH 3 is the key intermediate in the consumption of propylbenzenes, and OH plays similar role in the oxidation of trimethylbenzenes. Moreover, the production pathways of the aldehydes and PAHs in the oxidation were also discussed to understand the pollutant formations. Benzyl and styrene are believed to be the main precursors of aldehydes and PAHs, respectively. In general, these results provide better understanding of the oxidation and combustion of C 9 H 12 fuels as potential surrogate fuel constituents for kerosene and diesel. Furthermore, the comprehensive experimental and modeling studies of C 9 H 12 fuels could also offer the guidance function for the surrogate component selection. [ABSTRACT FROM AUTHOR]

Abstract The pyrolysis and oxidation of nitromethane (NM) were studied in a plug flow reactor over the temperature range of 735–1476 K at 5 Torr and in a jet-stirred reactor over the temperature range of 600–875 K at atmospheric pressure, respectively. Mole fraction profiles of major products and intermediates were identified with tunable synchrotron vacuum ultraviolet photoionization and molecular-beam mass spectrometry. The current study represents the first comprehensive characterization of NM conversion under these conditions. The experimental results were compared to predictions with a detailed chemical kinetic model involving 364 species and 2389 reactions. The rate constants for significant dissociation reactions CH 3 NO 2 = CH 3 + NO 2 and CH 3 NO 2 = HCNO + H 2 O were calculated by the RRKM/Master Equation method using Variflex program in this work. The model provided an overall reasonable agreement with the measured data, but for pyrolysis conditions future work is required to improve predictions of some intermediates. Rate-of-production analysis indicates that the primary decomposition pathways of NM are different for pyrolysis and oxidation due to the effects of C N bond fission and roaming mediated isomerization. From the sensitivity analysis, the two pathways mentioned above have promoting effects on NM consumption for all the studied conditions, while the reaction of CH 3 +NO 2 CH 3 O+NO with inhibiting effect at Φ=2.0 shows promoting effects for Φ=0.4 and pyrolysis. This work extends the experimental database and helps to improve the understanding of low temperature chemistry of NM. [ABSTRACT FROM AUTHOR]

Abstract The low-temperature oxidation (LTO) of pyridine was studied in a jet-stirred reactor over the temperature range of 700–1000 K at atmospheric pressure and equivalence ratio of 2.0. Mole fraction profiles of the reaction products were obtained based on molecular beam mass spectrometry and tunable vacuum ultraviolet synchrotron photoionization techniques. Hydrogen peroxide, methanamine, acetylenamine, ethenamine, acetaldimine, ethylamine, allyamine, and methylformamide were newly identified compared with previous studies of pyridine flame and pyrolysis. HCN was found to be the dominant N-containing species of pyridine LTO. Pyrrole, acrylonitrile, acetonitrile, and ammonia were also found at the same level of N 2 O and NO. Based on the new measurements and updated rate constants of several reactions including the H-abstractions of pyridine as well as the oxidation of ortho -pyridyl using density functional theory calculations, a new pyridine LTO kinetic model consisting of 588 species and 3516 reactions was developed with a reasonable agreement with the experimental results. In general, the predictions of the predominant species have been improved compared with the existing model. Rate-of-production analysis indicates that pyridine mainly consumes via C 5 H 5 N→C 5 H 4 N→C 5 H 4 NO 2 →HCN+CO+ C H 2 CH C ˙ O , and C 5 H 5 N→C 5 H 5 NO→C 2 H 2 +HCN+CH 2 CO. Sensitivity analysis shows that C 5 H 4 N+O 2 =>C 5 H 4 NO 2 , and C 5 H 5 N+OH C 5 H 4 N+H 2 O have significant promoting effect on pyridine consumption, while the reverse of C 5 H 4 N+HO 2 C 5 H 4 NO+OH has strong inhibiting effect. The results will enrich the understanding of pyridine low-temperature oxidation mechanism, which can be applied to the fields of coal pre-treatment, staged combustion and mild combustion. [ABSTRACT FROM AUTHOR]

ABSTRACT: Catalytic oxidation has been recognized as one of the most efficient and promising techniques for the abatement of CO and volatile organic compounds. In the present work, the CO oxidation mechanism on perfect Cu2O (111) surface was investigated by using density functional theory (DFT) calculations with the periodic surface model. The unsaturated singly coordinated Cu+ site of Cu2O (111) surface could effectively adsorb gaseous CO molecule with a strong adsorption energy of −1.558 eV. The adsorbed O on Cu2O (111) surface is very active toward CO oxidation with only 0.269 eV energy barrier. The reaction between CO and lattice O is the rate‐determining step of Mars‐van‐Krevelen (MvK) type CO oxidation with the energy barrier of 1.629 eV. The CO oxidation cycle initiated by the reaction between coadsorbed CO and O2 at the CuI site has a relatively lower energy barrier of 1.082 eV and is, therefore, more likely to proceed compared with the MvK cycle. Microkinetic rate constants of elementary reaction steps based on the transition state theory were deduced, which could be helpful in the kinetic modeling of CO oxidation on Cu2O surface. [ABSTRACT FROM AUTHOR]

As potential substitutes for precious metals, cobalt spinel has been considered as a promising alternative catalyst for the low-temperature catalytic oxidation of biofuels. This work reports the one-step synthesis of cobalt spinel by a more elaborated approach named pulsed-spray evaporation chemical vapor deposition with a new feedstock of Co(acac) 3 and toluene. The obtained samples were comprehensively characterized in terms of structure and morphology (XRD, FTIR, Raman and SEM), chemical composition (XPS and EDS) and the redox properties (TPR/TPO). The structural and morphological analysis indicates that the synthesized thin films are pure cubic Co 3 O 4 with homogeneous matrix with well-defined facets and straight edges. Compared to the commonly used feedstock of Co(acac) 2 /ethanol, Co(acac) 3 /toluene could result in a much higher growth rate, more lattice oxygen on the surface and better re-oxidation property. The Co 3 O 4 film exhibits attractive performance towards the deep oxidation of n -butanol by preventing the formation of CO and acetaldehyde. The relationship between the peculiar structure and properties of Co 3 O 4 is highlighted. The surface basic sites, specific morphology and the redox properties are proposed to play synergistic roles in the reaction sequence. [ABSTRACT FROM AUTHOR]

This paper proposes an adaptive mutation particle swarm optimization (AMPSO) to realize multi-objective optimization design method through scale-based product platform theory model. The Pareto-optimal solution was obtained via AMPSO, then the fuzzy statistics algorithm is presented to extract the optimal solution of multi-objective optimization problem. The Multi-objective Optimization Method was carried out in two stages. In the first stage, each product is optimized independently via AMPSO and the product platform constant parameter and its value is obtained according to the change ratio of design variables; In the second stage, the scaling variables of each product are solved via AMPSO based on the optimization objectives improving the performance in constraint of restrictions and the best compromise solution is extracted based on fuzzy statistics algorithm. [ABSTRACT FROM AUTHOR]

The oxidation of ethylene (C 2 H 4) was performed in a jet-stirred reactor (JSR) at the equivalence ratios (Φ) of 0.5, 1.0, and 3.0, within the temperature range of 650–1000 K, at 12.0 atm. Six C 1 -C 3 hydrocarbons and four oxygenated species were identified and quantified by using online GC and GC-MS. Among them, acrolein, propanal, and epoxypropane were newly detected compared to previous oxidation studies of C 2 H 4. A detailed kinetic model involving 125 species and 671 reactions was developed, and its predictions were found to be in reasonable agreement with the measured data. Generally, the peak concentrations of hydrocarbons and oxygenated species tend to increase with the increase of Φ, while the inorganic substances exhibit contrary tendencies. Rate-of-production analysis indicates that C 2 H 4 consumption is generally governed by the addition of H-atom and OH radicals, which mostly transform to C 2 H 5 under rich conditions and to CH 2 CH 2 OH under lean condition. Sensitivity analysis reveals that the reactions H 2 O 2 (+M) <=> 2OH(+M) and CH 2 O + O 2 <=> HCO + HO 2 are the most promoting and inhibiting reactions for C 2 H 4 consumption, respectively. By comparing the results of 1.0-59.2 atm, it can be found that the increase of pressure leads to the reduction of the initial reaction temperature. Under higher pressure, the reaction temperature interval of C 2 H 4 shifts towards a lower temperature. The current mechanism could reproduce the literature-reported ignition delay times and laminar flame velocities under wide pressures. The results will enrich the understanding of the high-pressure oxidation of C 2 H 4 and serve as a foundation for developing large hydrocarbon fuel models. [ABSTRACT FROM AUTHOR]

The oxidation of CH 4 was investigated in a jet-stirred reactor under equivalence ratios (Φ) of 0.5 and 1.0 within 875–1050 K at 12 atm. Mole fraction profiles of six species (CO, CO 2 , CH 4 , C 2 H 4 , C 2 H 6 and propene (C 3 H 6)) were quantified. Compared with previous oxidation studies of CH 4 , C 3 H 6 was newly detected. A detailed chemical kinetic model consisting of 92 species and 616 reactions was developed to predict the oxidation of CH 4 under a wide range of pressures. In general, the onset temperature of CH 4 oxidation shifts higher with Φ increasing. Compared with previous models, the experimental data were reasonably reproduced by the present model. Rate-of-production (ROP) and sensitivity analyses reveal that the consumption of CH 4 proceeds predominantly via H-abstraction by OH radicals under both conditions. The reaction sequences CH 4 →CH 3 →CH 3 O/CH 2 O→HCO→CO and CH 3 →C 2 H 6 →C 2 H 5 are the two major channels governing CH 4 conversion. C 3 H 6 is mainly formed by the reaction C 3 H 6 +H=CH 3 +C 2 H 4 under lean condition above 975 K. Particular attention was paid to the oxidation and negative temperature coefficient (NTC) behavior of CH 4 at 1–90 atm and a wide range of Φ. It can be found that the increase of pressure is conducive to fuel consumption and the NTC behaviors are observed within temperatures of 810–900 K at pressures higher than 30 atm and Φ = 0.3–2.0. ROP analyses reveal that the competition between methyl peroxide and its subsequent chain-branching is responsible for the NTC behavior in CH 4 oxidation. Moreover, the model also gives reasonable predictions against oxidation data (1–90 atm), ignition delay times (800–2000 K) and laminar burning velocities (1-10 atm) reported in the literature. This work will enrich the understanding of CH 4 oxidation and promote experimental and theoretical studies on the oxidation of other larger hydrocarbons. [ABSTRACT FROM AUTHOR]

Pyrrole is a typical fuel nitrogen model compound of coal and it is the precursor of fuel-NO x. The mechanism and kinetics of pyrrole pyrolysis were studied in a jet-stirred reactor coupled with a synchrotron vacuum ultraviolet molecular beam mass spectrometer and a gas chromometer over the temperature range of 940–1240 K at atmospheric pressure. Two sets of new data of pyrrole pyrolysis were provided. Based on the photoionization efficiency analysis, nitrogenous products are mainly produced in the form of nitriles and dinitriles. Of the pyrrole pyrolysis products, six nitriles were newly identified including methyl isocyanide (C 2 H 3 N), cyanogen (NCCN), isocyanogen (CNCN), propionitrile (C 3 H 5 N), propanedinitrile (C 3 H 2 N 2), butanedinitrile (C 4 H 4 N 2). Mole fractions of pyridine (C 5 H 5 N), C 3 H 2 N 2 , cyanovinylacetylene (C 5 H 3 N), and benzonitrile (C 7 H 5 N) were also quantified. HCN is the dominant nitrogenous product of pyrrole pyrolysis. C 2 H 2 and CH 4 are the major carbonaceous products. An updated pyrrole kinetic model was proposed comprising 196 species and 2939 reactions. The production of pyridine and several nitriles during pyrrole pyrolysis could be reasonably predicted using the current model. C 3 H 2 N 2 is mainly produced by the reaction between CH 2 CN and other nitriles, and it is converted into CH 2 CN and CH 3 CN. The reaction between CH 3 and C 3 H 2 N 2 is the most sensitive reaction for promoting the consumption of C 3 H 2 N 2. Results of this work confirm the importance of dinitriles and nitriles during the pyrolysis of pyrrole as an important fuel-NO x model compound of coal and other nitrogen-containing fuels. [ABSTRACT FROM AUTHOR]

The dynamic processes of moxa pyrolysis were detected with an online synchrotron radiation photoionization mass spectrometry (SR-PIMS) under ambient pressure. The mass spectra at different temperatures (573–1073 K) as well as time-evolved profiles of volatile intermediate species were obtained in real-time. More than 70 species were identified, including hydrocarbons, nitrogen-, oxygen- and sulfur-containing compounds. The production of species was analyzed in a semi-quantitative way by comparing the intensity of each species. Most species exhibit the maximum relative intensities at 773 K such as phenols, which could have a positive effect on health with a certain quantity. Numbers of harmful substances, such as 1,3-butadiene, aldehydes and methanol were detected under different temperatures. Among them, aromatics compounds are sharply increased with increased temperature possibly due to the coalesce of small alkenes, while residential time of most species reduces with increased temperature. Therefore, controlling the moxibustion pyrolysis to a relatively lower temperature is beneficial during the therapy. [Display omitted] • Moxa pyrolysis were studied with an online synchrotron radiation photoionization mass spectrometry. • The mass spectra and time-evolved profiles of volatile intermediate species were obtained in real-time. • More than 70 species were identified and the production of species was analyzed. • The control of pyrolysis temperature and time plays an important role in the moxibustion therapy. [ABSTRACT FROM AUTHOR]

Pyridine is an important model compound of fuel-nitrogen during the coal combustion process. The lean oxidation of pyridine was studied over 800–1100 K at atmospheric pressure with the equivalence ratio of 0.4 in a jet-stirred reactor. Pyridine and its oxidation products were measured by tunable synchrotron vacuum ultraviolet photoionization molecular-beam mass spectrometry and gas chromatography analyzer. Three-stage consumption phenomenon of pyridine and O 2 was observed including a fast consumption stage at 910–920 K, a moderate consumption stage at 920–1000 K, and a slow consumption stage at 1000–1100 K. HCN, N 2, N 2 O, and HNCO are the major nitrogenous oxidation products of pyridine. CO, CO 2 , HCN, and HNCO are the dominant carbonaceous products. HNCO is uniquely detected in the lean oxidation of pyridine compared with rich oxidation. A new pyridine LTO 2.0 model comprising 210 species and 1349 reactions was proposed, providing a good prediction of pyridine and its major oxidation products against experimental data. N 2 O emission is larger than NO at 1100 K. HCN is the dominant nitrogenous intermediate under both fuel-lean and fuel-rich conditions. Results of this work provide a detailed analysis of the nitrogen evolution mechanism of pyridine oxidation under the fuel-lean condition, which is close to the real industrial low-temperature coal combustion processes including the MILD combustion, fluidized bed combustion, etc. [ABSTRACT FROM AUTHOR]

The present work reports on a one-step synthesis of thin Cu 2 O films deposited at 250 °C using pulsed-spray evaporation chemical vapor deposition (PSE-CVD). Of interest, water addition (0, 2.5 and 5 vol.%) in the liquid feedstock of Cu(acac) 2 and ethanol was found to have a significant effect on the catalytic performance of these films towards CO oxidation. The obtained films were comprehensively characterized with X-ray diffraction (XRD), Helium ion microscopy (HIM), X-ray photoelectron spectroscopy (XPS) and Ultraviolet–visible (UV–vis) spectrometry. Both the surface composition and optical properties exhibited good correlation with the catalytic activity. The adopted empirical catalytic screening based on light-off curves measurement demonstrated that Cu 2 O prepared with 5 vol.% of water in the reactant feedstock exhibited the best performance with respect to complete oxidation of CO at 175 °C. This finding is reproducible and tentatively attributed to reduced crystallite grain size and more surface oxygen species generated when water was added in the feedstock. Accordingly, the innovative combination of water addition in the feedstock and the use of PSE-CVD technique is expected to assist further synthesis of new efficient thin films paving the way for catalytic applications. [ABSTRACT FROM AUTHOR]

Thin films of cobalt-iron oxides (CoFe2O4) with spinel-type structure were prepared by pulsed-spray evaporation chemical vapor deposition (PSE-CVD) using Fe(acac)3 and Co(acac)3 as precursors. The optimal depositions of CVD-type growth have been established and such growth can be achieved at 400 °C. The obtained films have been systematically characterized in terms of structure (XRD and Raman), surface, and bulk composition (XPS and EDS) as well as morphology (SEM). CoFe2O4 has been successfully tested as an active catalyst toward total oxidation of CO, C3H6, dimethyl ether (DME), and n-C4H8. The results indicate that both the lattice and adsorbed oxygen presented at the surface of the catalyst play determinant roles in the catalytic oxidation process. [ABSTRACT FROM AUTHOR]

N, N-dimethylformamide (DMF) is a kind of general solvent in Li-ion industry and nitrogen-containing component of amines fuels. The trace vapor of DMF is very harmful to human and environment, which could be treated by pyrolysis. The pyrolysis of DMF was newly carried out in a flow reactor at 30 Torr within 873–1273 K. Synchrotron radiation single photoionization coupled with molecular beam mass spectrometry was employed to detect the reactants, intermediates and products. 26 species were identified and quantified. Products related to NOx, such as nitrosomethane, nitrosyl cyanide and N-methylformamide were identified. With the temperature increasing, the mole fractions of species tend to increase monotonically, while nitrosyl cyanide, ethyl radical, cyclopropane, carbon monoxide, ethanol, acetaldehyde and ethanol exhibit peak-shaped curves. Hydrogen abstractions and dissociations are the main initial pathways of DMF consumption. As the main hydrocarbon products, methane and ethylene are predominantly formed by the H abstraction reaction by methyl radical and the β-scission of ethyl radical, respectively. Carbon monoxide is mainly generated from the dissociation of DMF and its mole fraction is at the same level as the fuel DMF. HCN is the most abundant product among all the carbonitride species via H abstraction of CH 2 =NH as well as the collisions of CN with alkanes and aldehydes. These results provide a theoretical basis for further study of treating DMF in the exhaust fumes through pyrolysis and have reference value for the clean utilization of amine fuels. [Display omitted] • The pyrolysis of DMF was newly carried out in a flow reactor at 30 Torr within 873–1273 K. • 26 species were dected via synchrotron radiation single photoionization and molecular beam mass spectrometry. • Hydrogen abstractions and dissociations are the main consumption pathways of DMF. • Products related to NOx, such as nitrosomethane, nitrosyl cyanide andN-methylformamide were detected. • With the temperature increasing, most intermediates tend to increase monotonically. [ABSTRACT FROM AUTHOR]

Catalytically active thin films of hematite (α-Fe2O3) were synthesized by pulsed-spray evaporation chemical vapor deposition (PSE-CVD) with Fe(acac)3 as the precursor. The obtained films were comprehensively characterized with X-ray diffraction (XRD), emission Fourier transform infrared (FTIR) and Raman spectroscopy, Scanning electron microscopy (SEM), Helium ion microscopy (HIM), Energy dispersive spectroscopy (EDS), X-ray photoelectron spectroscopy (XPS) and Ultraviolet–Visible (UV–Vis) spectrometry. The catalytic behavior of the prepared α-Fe2O3 thin film towards total oxidation of CO was investigated in a plug-flow reactor. The structural analysis revealed that only the single-phase inverse spinel type α-Fe2O3 was obtained at the deposition temperature of 300°C. The optical band gap energy was estimated to be 2.16±0.05eV. The results showed that α-Fe2O3 can initiate CO oxidation at 230°C, enabling the production of CO2 at much lower temperature compared to the reaction performed without catalyst. It also demonstrated that the hematite thin films prepared here can be competitive to catalysts described in the literature. Both the lattice and adsorbed oxygen detected by XPS were proposed to be consistent with the Eley–Rideal mechanism for CO conversion. [ABSTRACT FROM AUTHOR]

Abstract: Copper oxide thin films were controllably synthesized by pulsed-spray evaporation chemical vapor deposition (PSE-CVD). The growth kinetics was investigated by considering the pressure effect. X-ray diffraction, in situ emission Fourier transform infrared spectroscopy, Helium ion microscopy (HIM) and ultraviolet-visible (UV-Vis) spectroscopy were employed to investigate the physicochemical properties of the deposited thin films. A pure phase CuO was confirmed by the structural investigations. The growth rate exhibited a linear increase when the deposition pressure was lower than 24mbar, while further increase of the pressure to 50mbar was observed to have a negligible effect on the growth rate. The optical bandgap energy was estimated to be 1.81±0.05eV. The catalytic performance of copper oxide was evaluated for the deep oxidation of propene with online FTIR as the monitoring technique. The catalytic tests show that CuO films prepared on flexible substrates such as stainless steel mesh exhibit advantages for the catalytic oxidation of propene. [Copyright &y& Elsevier]

Abstract: The present work aims to investigate an innovative application of natural clay as a catalyst for biofuel combustion. The mineralogical, chemical, thermal and textural characterizations of the natural clay suggest an intrinsic catalytic potential without any prior treatment. The catalytic performance was studied with respect to the combustion of n-butanol as a representative biofuel using different forms of the natural clay: fine powder, pressed pellets and extruded honeycomb monoliths. No major difference was found among these forms regarding texture, morphology and stability. In terms of performance, this clay proved competitive relative to cobalt oxide spinel, which is one of the most reactive non-noble transition metal oxides. The significant amount of naturally occurring transition metals such as iron and some elements considered as promoters in the clay were proposed to account for the catalytic properties. A systematic investigation of the catalytic performance of the clay as a function of the equivalence ratio and of the total flow rate was performed using gas-phase FTIR spectroscopy. Increase of the equivalence ratio at a fixed flow rate yielded a lower catalytic performance toward n-butanol combustion producing a consequent fraction of carbon monoxide and ethylene. At a constant equivalence ratio of 0.6, the performance of the clay was not affected by increasing the total inlet flow rate up to 30sccm. These findings may initiate the development of a new catalyst for biofuel combustion based on relatively low-cost and abundantly available raw materials such as the natural clay investigated here. [Copyright &y& Elsevier]

Abstract: This work reports the synthesis and characterization of single-phase cobalt manganese oxide (CMO) spinels Co3−x Mn x O4 (0≤ x ≤0.34) prepared by the pulsed-spray evaporation chemical vapor deposition (PSE–CVD) method. Structure and cationic distribution of the obtained films were characterized by XRD, FTIR, XPS and Raman spectroscopy. Temperature-programmed reduction/re-oxidation (TPR/TPO) was used to elucidate the redox properties of the deposited films. The electrical resistivity was measured in the temperature range of 27–450°C. XRD, FTIR and Raman spectra reveal the formation of single-phase cubic spinel structures up to x =0.34. With the substitution of cobalt cations with Mn3+ and Mn4+ ions, the unit cell of the cubic spinel shows a linear increase; the TPR results indicate a lower reducibility while the TPO results display no evident change; also, the ratio Co3+/Co2+ decreased and both electrical resistivity and thermal stability showed increasing trends. The observed behavior is attributed to the progressive incorporation of manganese, which induces structural defects favoring the formation of anionic vacancies and the restriction of the oxygen mobility. The catalytic activities of the doped spinels were investigated for the deep oxidation of unsaturated hydrocarbons (C2H2 and C3H6). The introduction of a slight amount of manganese shifted the light-off curves toward lower temperatures. Based on the XPS results, the enhanced catalytic activity is thought to benefit from the abundant presence of oxygen vacancies in the doped oxide. [Copyright &y& Elsevier]

• 2% Ceria loading into ZSM-5 highly activate CO2 and C-H bond cleavage for ODHP. • 2 % CO2 is the optimum amount of oxidant for ODHP and increasing CO2 ratio favors C3H6 selectivity. • The oxygen movement from Ce4+ to Ce3+ served as the active site for ODHP with CO2. • CZ-5 catalyst exhibited excellent stability and reusability. Utilization of CO 2 as a soft oxidant for oxidative dehydrogenation of propane to propene (ODHP) is of great importance to attain net-zero carbon emissions and to reduce greenhouse gases contributing to global warming. Here, Ce was impregnated into ZSM-5 (denoted as CZ-5 catalyst) to enhance the C 3 H 8 conversion and C 3 H 6 selectivity due to the redox properties of Ce to activate CO 2 into CO and O* and induce propane bond cleavage (C-H). After characterization of the catalyst's physicochemical properties, NH 3 -TPD and pyridine IR analysis revealed that introducing Ce regulates the acidic properties of ZSM-5 catalysts by increasing the number of Lewis acid sites while simultaneously decreasing the amount of Brönsted acid sites. The increment in Lewis's acid sites considerably improved the C 3 H 6 selectivity. The oxygen transfer from Ce4+ to Ce3+ during the reaction also contributed to the outstanding performance of the 12 %CZ-5 catalyst. Regarding optimum conditions, 2 % CO 2 concentration and 12 % Ce loading were the optimum amount of oxidant and Ce content that produce the highest C 3 H 6 yield of 34.08 %. The catalytic effectiveness and stability were preserved despite several hours of propane conversions at 550 °C. Therefore, modifying ZSM-5 with Ce could be a feasible way for improving propene selectivity and catalyst stability for ODHP. [ABSTRACT FROM AUTHOR]

The pyrolysis behaviors of moxa floss with 5–9 storage years were investigated by thermogravimetry (TG) and online synchrotron radiation photoionization mass spectrometry. The online fragment-free mass spectra of moxa floss pyrolysis products were obtained within 300–800 ℃ and characterized as hydrocarbons, nitrogenous and oxygenated compounds. The results indicate that pyrolysis temperature plays a leading role in the low-molecular-weight product distribution, while the storage year has secondary effects. Controlling the pyrolysis temperature in a lower range (<650 ℃) can effectively reduce the generation of benzene, toluene and other harmful substances. Aromatics could be released from the break of large molecules with aromatic structures and formed from the aromatization of small unstructured compounds at high temperatures. At the temperature lower than 400 ℃, short-year samples exhibit a higher intensity of oxygenated compounds. However, with the increase of storage years, nitrogenous heterocyclics such as pyrrole and pyridine are preferably formed at higher temperatures. In addition, increasing the storage year of moxa floss leads the TG curve to exhibit a lower maximum mass loss rate. These results will enrich the understanding of the storage year effect on the beneficial oxygen-containing components generation and the release of harmful components in the moxa floss pyrolysis. • Moxa pyrolysis with 5–9 storage years was studied by TG and synchrotron radiation photoionization mass spectrometry. • The online fragment-free mass spectra and time-evolved profiles of pyrolysis products were obtained. • Pyrolysis temperature and storage year play a leading and secondary role in the low-molecular-weight product distribution. • Controlling the pyrolysis temperature in a lower range (< 650 ℃) can effectively reduce the harmful substances generation. • With the increase of storage year, nitrogenous heterocyclics are preferably formed at higher temperatures. [ABSTRACT FROM AUTHOR]

[Display omitted] • Efficient double-layer Cr-Cu thin film was prepared by PSE-CVD for ODHP. • Surface O Lat , activation energy E a , Cu2+, and Cr6+ species favor the excellent catalytic activity. • Cr 30 Cu 120 exhibited the highest conversion of 49.53% and yield of 45.84% at 400 ℃. • Cr 30 Cu 120 is thermally stable (∼91%) after 100 h time-on-stream. • Cu and Cr interaction greatly enhances the low-temperature oxidation of propane to propene. A series of Cu-Cr double-layer thin-film was prepared by PSE-CVD for oxidative dehydrogenation of propane (ODHP) at low temperatures. The catalysts were active at low temperatures within 100–400 °C. Cr 30 Cu 120 (first layer Cu@120 min, second layer Cr@30 min) achieved the best performance. At 300 °C, Cr 30 Cu 120 showed a propane conversion of 29.45% and a propene selectivity of 95.83%. Upon increasing the temperature to 400 °C, a propane conversion of 49.54 % can be achieved with a selectivity of 92.54% toward propene. Cr 30 Cu 120 owns a reaction rate of 5.16 mol·g−1 cat ·s−1 and apparent activation energy of 37.48 kJ mol−1, which could be related to not only its higher amount of lattice oxygen (O Lat), Cu2+ and Cr6+ species, but also to the decrement in crystallite size. Furthermore, Cr 30 Cu 120 was found stable, maintaining ∼87% propane conversion after a stability test of 100 h. The highly active and efficient Cr 30 Cu 120 revealed a good potential for the petrochemical industry. [ABSTRACT FROM AUTHOR]

Graphical abstract Abstract A series of Co-Cu binary oxides dispersed homogenously on an inert support were prepared by pulsed-spray evaporation chemical vapor deposition for kinetic study of catalytic combustion. The physicochemical properties of the as-prepared samples were comprehensively characterized in terms of structure, morphology and composition. The results disclosed the formation of cubic binary oxides with amorphous surface. With the progressive introduction of copper into the cobalt spinel, the crystallite size tended to increase due to the incorporation of large Cu2+ ionic radius. Co3+, Co2+, Cu2+, lattice and adsorbed oxygen species were confirmed to co-exist at the surfaces of the binary oxides. The obtained samples exhibited excellent performance for C 3 H 6 oxidation with a high gas hourly space velocity of 150,000 mL·g−1·h−1. The light-off curves shifted towards lower temperature with more Cu incorporation, which was linked to the increase in Co3+/Co2+, and the rearrangement and synergetic effects of Co, Cu and lattice oxygen. The reaction rate increases linearly with the increase in C 3 H 6 concentration by following r=1.12*[C 3 H 6 ]0.27, without reaching kinetic limitation stage. Moreover, an attractive durability of the binary oxides was observed in the C 3 H 6 oxidation during 50 h. This work provides an inspiration and attractive strategy to develop efficient Co-Cu binary oxides for catalytic applications. [ABSTRACT FROM AUTHOR]

With the aim to support the experimental tests in a circulating fluidized bed pilot plant, the pyrolysis processes of coal, corn, and coal-corn blend have been studied with an online pyrolysis photoionization time-of-flight mass spectrometry (Py–PI–TOFMS). The mass spectra at different temperatures (300–800 °C) as well as time-evolved profiles of selected species were measured. The pyrolysis products such as alkanes, alkenes, phenols, aromatics, as well as nitrogen- and sulfur-containing species were detected. As temperature rises, the relative ion intensities of high molecular weight products tend to decrease, while those of aromatics increase significantly. During the co-pyrolysis, coal can promote the reaction temperature of cellulose in corn. Time-evolved profiles demonstrate that coal can affect pyrolysis rate of cellulose, hemicellulose, and lignin of corn in blend. This work shows that Py–PI–TOFMS is a powerful approach to permit a better understanding of the mechanisms underlying the co-pyrolysis of coal and biomass. [ABSTRACT FROM AUTHOR]

Cerium oxide nanopowder (CeOx) was prepared using the sol–gel method for the catalytic oxidation of N, N-dimethylformamide (DMF). The phase, specific surface area, morphology, ionic states, and redox properties of the obtained nanocatalyst were systematically characterized using XRD, BET, TEM, EDS, XPS, H2-TPR, and O2-TPO techniques. The results showed that the catalyst had a good crystal structure and spherelike morphology with the aggregation of uniform small grain size. The catalyst showed the presence of more adsorbed oxygen on the catalyst surface. XPS and H2-TPR have confirmed the reduction of Ce4+ species to Ce3+ species. O2-TPR proved the reoxidability of CeOx, playing a key role during DMF oxidation. The catalyst had a reaction rate of 1.44 mol g−1cat s−1 and apparent activation energy of 33.30 ± 3 kJ mol−1. The catalytic performance showed ~82 ± 2% DMF oxidation at 400 °C. This work's overall results demonstrated that reducing Ce4+ to Ce3+ and increasing the amount of adsorbed oxygen provided more suitable active sites for DMF oxidation. Additionally, the catalyst was thermally stable (~86%) after 100 h time-on-stream DMF conversion, which could be a potential catalyst for industrial applications. [ABSTRACT FROM AUTHOR]

Several ratios of highly active Zr modified ZSM-5 catalysts with good stability were prepared via the sol–gel method for oxidative dehydrogenation of propane (ODHP) to olefins (C2H4 + C3H6). The influence of ZSM-5 modification with Zr was studied, and the catalysts were thoroughly characterized with respect to structural morphology, crystallinity, specific surface area, ionic state, and surface acidity. The results showed that Zr modification of ZSM-5 leads to increased pore volume and crystallite size. The morphological and elemental analysis indicated irregularly nano-sized Zr/ZSM-5 catalysts, with a homogeneous dispersion of Zr particles and increased lattice oxygen. The incorporation of Zr to ZSM-5 moderated the surface acidity, caused an increase in the distribution of surface acid strength, and decreased the weak acid sites ratio, making it suitable for olefin selectivity. Zr/ZSM-5 (1:4) exhibited the best catalytic yield and long-time stability towards continuous propane conversion (59.48%), which was accompanied by 87.44% olefins selectivity and olefin yield of 52.23% due to the moderated acidic sites coupled with an increment in the lattice oxygen. Hence, this work offers insight into tuning the surface acidity of zeolites material that enhances superior mass transfer of reactants and products and has better stability and potential to be employed in ODHP applications. [ABSTRACT FROM AUTHOR]

• The high-pressure oxidation experiment of 1,3,5-trimethylbenzene was conducted in a jet-stirred reactor. • A detailed kinetic model was developed and validated against experimental over wide range of conditions. • Increase in pressure significantly promotes the consumption of 1,3,5-trimethylbenzene. • Sharp consumption of lean T135MB is caused by the branching reactions of OH. This work presents the experimental and modeling results of 1,3,5-trimethylbenzene (T135MB) oxidation in a jet-stirred reactor at equivalence ratios (Φ) of 0.4 and 2.0, temperature range of 660–1020 K and pressure of 12.0 atm. 5 aromatic compounds, 5 oxygenated species and 6 light hydrocarbons were identified and quantified using GC and GC-MS. Compared with previous oxidation studies, 1-ethyl-3,5-dimethylbenzene, 3,5-dimethylbenzaldehyde, 3,5-dimethylphenol, ethylene and acetylene were newly detected. A detailed chemical kinetic model involving 911 species and 5370 reactions was developed and validated against experimental results of T135MB oxidation speciation at jet-stirred reactor and shock tube, laminar burning velocities and ignition delay times. Rate-of-production analysis shows that the dominant consumption channel of T135MB is H-abstraction by OH radicals on methyl sites, and 3,5-dimethylbenzaldehyde is a key intermediate in the oxidation of T135MB. Compared with atmospheric pressure, sharp consumption of T135MB was observed (the fuel conversion rate changes from 25 % at 838 K to 95 % at 839 K) under fuel-lean condition at 12 atm, which results from the rapid growth of OH radicals controlled by H 2 O 2 (+M) = 2OH(+M). Sensitivity analysis reveals that H-abstraction reactions of T135MB by OH and H on methyl sites are the most inhibiting reactions at Φ = 0.4 and 2.0, respectively, when T135MB conversion rate is 25 %. However, these two reactions become promoting at 95 % T135MB conversion. The H-abstraction reaction of T135MB with O 2 on methyl sites is the most promoting at 25 % T135MB conversion, shifting to an inhibiting reaction at 95 % conversion. Novelty and significance statement: The novelty of this research is that high-pressure and low-temperature oxidation experiment of T135MB covering both fuel-lean and fuel-rich conditions was first reported in this work with abundant intermediates information. Rapid consumption of T135MB under fuel-lean condition was observed, and new intermediates such as 3,5-dimethylbenzaldehyde were detected which plays an important role in the fuel conversion. Additionally, a comprehensive kinetic model for T135MB was developed, which well predicts speciation, ignition delay times and laminar flame speeds under wide range of conditions. It is significant because the high pressure data is very important for the model validation since it is more close to the real engine-operating conditions. Moreover, the model provides insight on the high pressure chemical kinetics of the aviation surrogate fuel consumption and deepens the understanding of low-temperature oxidation of alkyl aromatics. [ABSTRACT FROM AUTHOR]

The benzene (A 1) oxidation was examined in a jet-stirred reactor (JSR) within the temperature range of 880–1010 K at 12.0 atm under both fuel lean (Φ = 0.5) and rich (Φ = 3.0) conditions. Eighteen intermediates and products were identified and quantified by gas chromatography (GC) and gas chromatograph-mass spectrometer (GC–MS). A kinetic model comprising 280 species and 1734 reactions was developed and validated against the experimental data to investigate the benzene reactions occurring at high pressure and low temperature. According to the sensitivity analysis, A 1 + OH = A 1 - + H 2 O is the most promoting reaction for fuel consumption, while A 1 OH + O 2 = A 1 O + HO 2 and A 1 OH + OH = A 1 O + H 2 O exhibited the most inhibiting effects. HO 2 radicals play an important role in the initial reaction temperature of A 1 high-pressure oxidation, where the reaction rate of A 1 OH + O 2 = A 1 O + HO 2 is particularly critical. In comparison to previous works on A 1 oxidation, oxygenated polycyclic aromatic hydrocarbons (OPAHs) benzofuran (C 8 H 6 O) and dibenzofuran (C 12 H 8 O) were newly measured and analyzed in this work. As one of the most important OPAHs species, the consumption pathway of C 8 H 6 O was updated to better describe the high-pressure oxidation. The C 8 H 6 O would potentially compete with A 1 for molecular oxygen via the pathway A 1 → A 1 O → C 8 H 6 O → decomposition products, and the process of decomposition enhances the oxygen depletion. Compared with previous oxidation studies at atmospheric pressure, the A 1 initial reaction temperature shifted from 1000 to 950 K, and the temperature window of fuel conversion sharply reduced from 300 K to 70 K. Additionally, the model was effectively applied to predict the oxidation of A 1 in a Jet-Stirred Reactor (JSR) over a wide range of pressures, from 0.46 to 12.0 atm. Furthermore, the developed model was compared with the laminar flame velocities (LBVs, ranging from 1.0 - 10.0 atm) and the ignition delay times (IDTs, ranging from 2.4 – 9.0 atm) data in the literature, and satisfactory agreement was obtained across a broad pressure range. The newly reported data and kinetic model provide helpful in further understanding the combustion mechanisms of aromatic hydrocarbon fuels. [ABSTRACT FROM AUTHOR]

Atmospheric oxidation experiments of iso-propylamine (IPA) were conducted in a jet-stirred reactor over the temperature range from 550 to 870 K at fuel-equivalence ratios of 0.5 and 2.0. A combination of synchrotron vacuum ultraviolet (SVUV) photoionization and time-of-flight mass spectrometry (TOFMS) was utilized to identify and quantify oxidation products and intermediates. Compared to the previous n-propylamine (NPA) low-temperature oxidation [Proc. Combust. Inst., 39 (2023) 295–303.], some intermediates and products were newly observed among the 34 detected species, including nitrosyl hydride, methylamine, acetonitrile, nitrous oxide, ethyl isocyanide, propanenitrile, 2-propanimine, n-methylformamide and 2-methylallylamine. A kinetic model consisting of 815 species and 4402 reactions was developed based on the iso-propanol model [Prog. Energy Combust. Sci. 67 (2018) 31–68.] and an ethylamine model [Prog. Energy Combust. Sci. 44 (2014) 40–102.]. The onset temperature of IPA and O 2 consumption is 750 K under both lean and rich conditions. Rate-of-production (ROP) and sensitivity analyses were performed at 800 K to illustrate the reacting paths from parent fuel to major intermediates and products, and identify the most sensitive reactions. H 2 O 2 (+M) = 2OH(+M) is the most sensitive reaction with a promoting effect on IPA consumption while 2HO 2 = H 2 O 2 +O 2 is the most inhibiting one. Important N-containing pollutants like NH 3 , NOx, HCN, CH 3 NH 2 and so on were analyzed with respect to their reaction routes. (CH 3) 2 CNH is abundant due to the H-abstraction reactions between tC 3 H 6 NH 2 radical with O 2. This work was made for gaining a more comprehensive insight into the oxidation of IPA and make a foundation for further exploring amine chemistry. [ABSTRACT FROM AUTHOR]

Detonation spraying is a technique that uses the high-temperature, high-velocity detonation waves to deposit the molten metal particles onto the target surface. The effect of the detonation spraying is influenced by the structure of the gun significantly. A series of detonation spraying gun two-dimensional (2-D) numerical models with various spray gun structures (slope lengths from 5 to 45 mm with a step of 10 mm) were established in this work, to investigate the spray performance. During the process of gas detonation, the interaction between the detonation wave and obstacles results in the generation of reflected waves, which exerts an accelerating effect on flame. Simultaneously, collisions between the flame front and obstacles introduce energy losses. Based on the above factors, the following results can be obtained: when the slope length at the nozzle diameter change point is 5 mm, the maximum flow velocity is achieved at the spray gun outlet. When the slope length at the transition point of the spray gun is 25 mm, the maximum temperature is reached at the spray gun outlet. When the slope length at the transition point of the spray gun is 45 mm, the maximum pressure is reached at the spray gun outlet. This work can contribute to the design of the detonation gun. [ABSTRACT FROM AUTHOR]

• The oxidation of IPB was investigated at two fuel equivalence ratios (Φ = 0.4 and 2.0) in a jet stirred reactor at 12 atm within temperature ranges of 650–950 K. • Compared to atmospheric pressure, the oxidation curves of fuel decomposition are narrower and tend to lower temperature ranges at elevated pressure. • The isomerization reactions between IPB radicals were newly considered by quantum chemical methods in the present work. A detailed chemical kinetic model involving 343 species and 2056 reactions was developed to predict species profiles during IPB combustion progress. • According to ROP and sensitivity analyses, H-abstractions at the alkyl side with O, OH and HO 2 to produce IPB radicals are the major pathways of IPB consumption. • High pressure could alter the IPB decomposition pathways, oxidation temperature ranges, the formation and decomposition pathways of intermediates as well as the concentration of aromatic species. The oxidation of iso-propylbenzene (IPB) was studied experimentally in a jet-stirred reactor under fuel-lean (Φ = 0.4) and fuel-rich conditions (Φ = 2.0) in the temperature ranges of 650–950 K at elevated pressure. Methyl styrene, an important intermediate for the development of the primary mechanism, was identified and quantified. The isomerization reactions between IPB radicals were newly considered by quantum chemical methods in the present work. A detailed and comprehensive model involving 343 species and 2053 reactions was developed to investigate the IPB combustion characteristics. Model comparison and validation were made to prove the university of the present mechanism which can predict the oxidation and pyrolysis of IPB from low to high pressure and lean to rich conditions with reasonable agreement. According to ROP and sensitivity analyses, H-abstractions at the alkyl side with O, OH, and HO 2 to produce IPB radicals are the major consumption pathways of IPB. High pressure could alter the IPB decomposition pathways, oxidation temperature ranges, the formation and decomposition pathways of intermediates as well as the concentration of aromatic species. The results will contribute to a more detailed understanding of the combustion behavior of IPB as a representative of aviation fuel, especially at elevated pressure. [ABSTRACT FROM AUTHOR]

Glycol ethers have been widely recognized as an alternative biofuels. 2-Methoxyethanol (ME2, HOCH 2 CH 2 OCH 3) is the simplest and most representative glycol ether. Hence, the combustion chemistry of ME2 has aroused extensive interest. The ME2 pyrolysis has been investigated experimentally in a jet-stirred reactor (JSR) at atmospheric pressure within the temperature range of 650–1075 K for the first time. FTIR, GC–MS, and GC-FID were used to identify and quantify species profiles in ME2 pyrolysis. Sixteen intermediates were newly detected by the present work including acetaldehyde, hydroxyacetaldehyde, and methyl vinyl ether which are essential for mechanism development. The H abstraction reactions of ME2 by H, CH 3 , HO 2 , OH, O 2, and the unimolecular reactions of four fuel-related radicals were first studied via high level ab initio calculations. The geometries optimization, vibrational frequencies, and intrinsic reaction coordinate (IRC) calculations were carried out at the M06–2X/6–311++ G (d,p) level of theory. Conventional transition state theory (TST) and Rice-Ramsperger-Kassel-Marcus/Master Equation (RRKM/ME) were used to calculate the temperature- and pressure-dependent rate constants from 300 to 2000 K and 0.01 to 100 atm for the first time. It is found that the H abstraction reactions at the two middle carbon atoms are the most favored pathways, and b-scissions for fuel-related radicals have the lowest energy barriers. The thermochemical properties of ME2 and its derived radicals have been obtained via the combination of composite methods. A mechanism involving 596 species and 3123 reactions was developed for the first time to predict the ME2 pyrolysis characteristics based on experimental and calculated results obtained by the present work. Good agreements were achieved between the measured and simulated results. Rate of production (ROP), as well as sensitivity analysis, were performed to get a deeper insight into the ME2 pyrolysis. It has been revealed that the major ME2 decomposition channels are the H abstractions by H, CH 3 , and OH radicals, and unimolecular reactions have scarce contributions to fuel decay. The results, in terms of the measured data and of the calculated results, and the newly developed kinetic model as well as findings obtained within this study will assist and contribute to a better understanding of combustion characteristics of ME2 and of glycol ethers as well. [ABSTRACT FROM AUTHOR]

• Atmospheric oxidation of real RP-3 aviation kerosene was investigated in a jet-stirred reactor (JSR) at φ=2.0 and 575–1100 K. • The inlet fuels exhibit negative temperature coefficient behaviors. • Bimodal curves of mole fraction curves of C 2 –C 4 hydrocarbons and aromatic species and oxygenates were observed. • Within 600–800 K, alkanes are the most active components to produce H/OH/HO 2 radicals to initiate the oxidation of aromatics and cycloalkanes. • Sensitivity analysis demonstrates that the consumptions of both 1,3,5-trimethylcyclohexane and N-propylbenzene are promoted by H/OH/HO 2 radicals. The major components of a real Chinese RP-3 aviation kerosene were measured as 64.15% alkanes, 18.48% cycloalkanes, 15.88% aromatics. The oxidation of real Chinese RP-3 aviation kerosene was investigated in a jet-stirred reactor (JSR) at atmospheric pressure, φ = 2.0, and temperatures ranging from 575 to 1100 K. Mole fraction profiles of 25 species were detected with online GC and GC/MS. Three components (3C) surrogate fuel was validated against the measured results, as well as a detailed kinetic reaction model involving 453 species and 2991 reactions, was validated against the oxidation data A negative temperature coefficient (NTC) behavior of intermediates except for methane (CH 4) was observed, due to the low-temperature activity of alkanes. The bimodal curves were observed for light hydrocarbons (C 2 -C 4) and aromatic species and oxygenate, in which the second one is generally larger than the first one for light hydrocarbons (C 2 -C 4) and aromatic species, while oxygenates exhibit adverse tendencies. Rate-of-production (ROP) analysis reveals that 1,3,5-trimethyl cyclohexane (T135MCH) mostly generates XCH 2 D35MCH radicals by dehydrogenation reaction, isomerizes to CH 3 SXD35MCH radicals, and further convert to C 3 H 6. N-propylbenzene (NPB) is mainly dehydrogenated to form A1CHCH 2 CH 3 and A1CH 2 CHCH 3 radicals, which further transform to styrene (C 6 H 5 C 2 H 3). Sensitivity analysis demonstrates that the consumption of both T135MCH and NPB are promoted by H/OH/HO 2 radicals at low temperatures. At a temperature higher than 900 K, an insufficient supply of H/OH/HO 2 radicals may lead to a competing reaction between the three components. Within the temperature range of 600 to 800 K, n-dodecane is the most active component to produce H/OH/HO 2 radicals to initiate the oxidation of NPB and T135MCH. These results could improve the understanding of the specific combustion process of RP-3 aviation kerosene, and help the establishment of RP-3 aviation kerosene surrogate fuel as well. [ABSTRACT FROM AUTHOR]

The oxidation of furfural has been studied experimentally in a jet-stirred reactor (JSR) under fuel-lean (Φ = 0.4) and fuel-rich conditions (Φ = 2.0) in the temperature range of 650–950 K; in addition, laminar burning velocity data have been measured at T = 473 K and p = 1 bar within a wide fuel-air range. From the JSR experiments, 13 species profiles have been identified and quantified by GC–MS and GC. A detailed kinetic reaction model involving 382 species and 2262 reactions was developed by exploiting the experimental data base provided within the present work as well as experimental data reported in literature. The rate coefficients of reactions of H abstraction, H addition as well as of decomposition of furfural were calculated by quantum chemical methods at CBS-QB3 level. A general agreement was achieved when simulating the experimental data. Rate of production analysis as well as sensitivity analysis were performed to get a deeper insight into the combustion of furfural, e.g. for the jet-stirred reactor data at around 50% fuel conversion, as well as sensitivity analysis of laminar flame speeds conducted for a fuel-air ratio Φ = 0.9, 1.2, and 1.6. According to the analysis, the main consumption pathways of furfural oxidation were identified as H abstraction reactions of the R-CHO (aldehyde) group by H, OH, O, and HO 2 to produce a furfural radical (furfural-6). At pyrolysis condition, the dominant pathways within the furfural decay were found to occur via ring opening by splitting the C O bond followed by isomerization to form α-pyrone (C 5 H 4 O 2). Even more, the measured laminar flame speed data are well reproduced by the reaction model developed within the present work. The experimental data base as well as the developed reaction model will assist and contribute to a more detailed understanding of the combustion behavior of furfural and of furan derivatives as well. [ABSTRACT FROM AUTHOR]

The pyrolysis of three-component surrogate fuel for jet fuel has been studied experimentally in flow reactor using synchrotron photoionization and molecular beam mass spectrometry techniques with temperature range of 850–1150 K. Alkenes are the most abundant products in the decomposition process. Other important intermediates such as alkanes, alkynes, polycyclic aromatic hydrocarbons were also identified and quantified. Detailed kinetic reaction model involving 462 species and 3170 reactions have been developed by validating against the measured results as well as oxidation data reported previously with reasonable predictions. Detailed rate of production and sensitivity analysis indicated T135MCH mainly decay through demethylation and H-abstraction reactions. Moreover, n-propylbenzene consumption is more sensitive to CH 3 than H, while n-dodecane and T135MCH prefer H radical. The reactions between fuel and fuel-derived radicals show limited effect on surrogate fuel consumption. Reactivity changes of NPB and NC 12 H 26 were investigated through the comparison of fuel conversion ratio. The coupling effect was displayed via the common and important sensitive reactions which are related to the H and CH 3 radicals. Present experimental data and reaction model will contribute to a better understanding of combustion behavior of 3C surrogate fuel. Thus, the results of present work could contribute to comprehensive investigation of jet fuel combustion properties. [ABSTRACT FROM AUTHOR]

• Synthesis of atomically dispersed alloyed PtCu ZSM-5 supported catalyst (PtCuOx/Z). • Synthesis of PtCo nanoclusters ZSM-5 supported catalyst (PtCoOx/Z). • Semihydrogenation activity and selectivity measurement of PtCuOx/Z and PtCuOx/Z. • In situ XANES and EXAFS characterization of PtCuOx/Z and PtCuOx/Z. • Computation and experimental results showed that PtCuOx/Z has better C 2 H 4 selectivity. In this study, we focused on the semihydrogenation of acetylene (SHA) in an ethylene-rich stream to produce clean ethylene (devoid of acetylene that poisons the ethylene polymerization catalysts) as an incentive to increase polymer production. Two alloyed Pt catalysts namely PtCu and PtCo were synthesized via functionalization with oxalate ligands and supported on ZSM-5 (PtCuOx/Z and PtCoOx/Z), characterized, and tested for the SHA under a typical industrial condition. While there are instances of single-atom Pt alloyed with Cu in the PtCuOx/Z catalyst, nanoclusters of alloyed Pt and Co prevailed in PtCoOx/Z according to the EXAFS and HAADF-STEM results. Threshold energies ( E 0 ) of 11566.8 and 11563.8 eV obtained from the first derivative of the XANES spectra were observed for PtCuOx/Z and PtCoOx/Z, respectively under experimental conditions. Accordingly, the high E 0 implied a higher unoccupied density of Pt d -orbital which is a key indicator for enhanced SHA activity leading to a higher ethylene yield ( Y C2H4) of 87.6 % over PtCuOx/Z compared to 62.9 % over PtCoOx/Z at 200 °C. These results were confirmed by a DFT computation which showed that Pt in the catalysts contains more electrons in PtCuOx/Z than in PtCoOx/Z, thus shifting the d -band center downward of the Fermi level in the former than the latter which allows only a weakly π-bonded C 2 H 4 that desorbs before the secondary reactions leading to high Y C2H4 , while PtCoOx/Z favor higher Y C2H6. This result showed that alloying Pt with Cu is more promising in synthesizing industrial relevant SHA catalyst. [ABSTRACT FROM AUTHOR]

[Display omitted] • Office paper waste is processed using physiochemical and enzymatic hydrolysis. • The yeast is isolated from rotten banana for the fermentation process. • Box-Behnken analysis was used to determine optimal conditions for key variables. • A blended membrane was applied for the purification process. • Amicon cell and polymeric membrane dehydrate ethanol–water combinations. One potential replacement for fossil fuels is the generation of biofuel from biomass feedstock. To reach the global sustainability goals, it is also necessary to address a number of issues, such as reducing environmental pollution, climate change, and carbon emissions. This work was aimed to convert the office paper waste as biomass feedstock into bioethanol through a sustainable pathway. The office paper waste was hydrolyzed via physiochemical and enzymatic hydrolysis, the liberated glucose was estimated at 15.72 g/L using the optimum conditions of 15 % HCl and 6 % office paper waste followed by enzymatic hydrolysis. The yeast isolate B2 that was applied for the fermentation process was isolated from rotten banana, identified as Hanseniaspora uvarum (STDF-B2) and submitted to GenBank with accession number (OP800106). The Box-Behnken design was applied to estimate the optimal conditions for the three most significant variables depending on the one variable at a time results. A blended membrane of sulphonated polyvinyl chloride with poly(2-acrylamido-2-methyl-1-propanesulfonic acid) (SPVC-PAMPS) was applied for the purification of both standard ethanol and produced bioethanol via pervaporation technique (PV). The morphology, chemical composition, mechanical properties and permeability of the membrane were all analyzed in various ways. Following purification using a membrane-integrated amicon cell, the total permeate flows of the laboratory-prepared ethanol and generated bioethanol were 289.54 and 253.06 (g/m2 h), respectively. [ABSTRACT FROM AUTHOR]

• Oxidation experiments on C 3 H 6 were conducted by using a jet-stirred reactor at 12.0 atm within 725–1015 K, and equivalence ratios of 0.5 and 3.0. • Using online gas chromatography and gas chromatography-mass spectrometry, sixteen products and intermediates including light hydrocarbons, oxygenated and aromatic species were identified and quantified. • Under the current experimental conditions (P = 12.0 atm), no NTC behavior was observed in the C 3 H 6 conversion curve. • Rate-of-production analysis for C 3 H 6 indicates the four main pathways for high-pressure oxidation of C 3 H 6 , namely hydrogen atom abstraction reactions, OH addition reactions, H atom addition reactions, and the formation of C 3 H 6 O1-2. • Sensitivity analysis for C 3 H 6 reveals that the reactions H 2 O 2 (+M) <=> 2OH(+M) and the H-abstraction of C 3 H 6 by OH radicals are the most promoting and inhibiting reactions for C 3 H 6 consumption, respectively. • Comparing the current C 3 H 6 oxidation at 12.0 atm with the results from Cong et al. and Burke et al. at about 1.0 atm in the literature, the increase in pressure is conducive to complete fuel consumption, making C 3 H 6 consume faster and tend to be fully consumed at lower temperatures. Comprehensive experimental and kinetic studies of propene (C 3 H 6) oxidation were conducted by using a jet-stirred reactor at 12.0 atm within 725–1020 K under both fuel-lean (Φ = 0.5) and fuel-rich (Φ = 3.0) conditions. Molecular species concentration profiles were obtained by using online gas chromatography and gas chromatography-mass spectrometry, including CO, CO 2 , CH 4 , C 2 H 4 , C 2 H 6 , A-C 3 H 4 , C 3 H 8 , 1,3-C 4 H 6 , 1-C 4 H 8 , nC 4 H 10 , CH 3 CHO, C 2 H 3 CHO, CH 3 COCH 3 , C 3 H 6 O1-2 CH 3 CH 2 CHO, and C 6 H 6. Sixteen products and intermediates including light hydrocarbons, oxygenated and aromatic species were identified and quantified. Based on Aramco Mech 3.0 and previous works, the rate coefficients of some key elementary reactions were updated, and a detailed kinetic reaction model was developed with reasonable predictions involving 587 and 3037 reactions. Rate-of-production analysis indicates the four main pathways for high-pressure oxidation of C 3 H 6 , namely hydrogen atom abstraction reactions, OH addition reactions, H atom addition reactions, and the formation of C 3 H 6 O1-2. Sensitivity analysis reveals that H 2 O 2 (+M) <=> 2OH(+M) and the H-abstraction of C 3 H 6 by OH radicals are the most promoting and inhibiting reactions for C 3 H 6 consumption, respectively. The benzene formation during C 3 H 6 oxidation was analyzed, mainly generated by the C 1 + C 5 channel and consumed by OH addition. It was found that increasing pressure can decrease the initial reaction temperature and increase the conversion of C 3 H 6. The importance of addition and hydrogen abstraction reactions in the oxidation of C 3 H 6 was identified by analyzing the pressure effect. To confirm its validity, the proposed kinetic model could be used to the previous literature data, including JSR oxidation at around 1 atm and ignition delay times for C 3 H 6. These experimental and modeling efforts provide a basis for gaining a more comprehensive insight into the oxidation of propene. [ABSTRACT FROM AUTHOR]

The oxidation of benzaldehyde (A1CHO) at atmospheric pressure in a jet-stirred reactor at equivalence ratios of 0.4 and 2.0 within 475–900 K was studied. The intermediates and products were identified by synchrotron radiation photoionization and molecular beam mass spectrometry. Compared with previous studies, 29 species such as HCHO, CH 3 O, H 2 O 2 , ketene, furan, 2,4-cyclopentadiene-1-one (C 5 H 4 O), furfural, o-benzoquinone, 1,4-benzenediol and 1,4-cyclohex-2-enedione were newly detected. A kinetic model, involving 376 species and 2163 reactions was proposed, which reasonably predicted the experimental value. Rate-of-production analysis shows that H-abstractions reactions involving H atoms, OH, CH 3 , HO 2 and phenoxy radicals dominate the consumption of A1CHO. The decarbonylation reactions and ring opening reactions have a certain contribution to the promotion of oxidation process. Phenoxy radicals, phenol and C 5 H 4 O are one of the most significant intermediates for A1CHO oxidation. Sensitivity analysis shows that A1CHO+OH=A1CO+H 2 O and H 2 O 2 (+M) =OH+OH(+M) are among the most sensitive reactions to promote the consumption of A1CHO at both conditions while the reaction A1OH+O 2 =A1O+HO 2 has strong inhibiting effect. A1CHO is more difficult to produce benzene compared with benzyl alcohol oxidation while is easier to generate phenol at the same condition. These results will enrich the understanding the oxidation mechanism and soot formation of A1CHO as a potential aromatic fuel. [ABSTRACT FROM AUTHOR]

Pyrolysis of 1,2,4-trimethylcyclohexane (T124MCH) at 30 and 760 Torr has been investigated by using VUV-synchrotron photoionization molecular-beam mass spectrometry. In general, the ambient pressure leads to peak-shaped profiles of light hydrocarbons, while the monotonically increasing curves are observed for light hydrocarbons and aromatics in pyrolysis of T124MCH at low pressure. A detailed mechanism involving 530 species and 3160 reactions developed by the authors previously was used for the simulation of T124MCH with reasonable predictions. The consumption of T124MCH followed similar patterns at both pressures, namely the H-abstractions on the first, secondary, and tertiary carbon atoms are the main consumption reactions of T124MCH. The isomerization reactions transform the C 9 H 17 radicals to branch-chain hydrocarbons, which are the precursors of light hydrocarbons such as ethane and propene. Sensitivity analysis indicates that the CH 3 consumption reactions are the most significant promoting reactions at both pressures. Isomerization reactions of T124MCH tend to play significant inhibiting effect on T124MCH pyrolysis. Compared to T124MCH oxidation, T124MCH pyrolysis tends to produce large quantities of benzene and toluene. These results will improve the understanding of the combustion and soot formation of T124MCH as a potential aviation surrogate fuel. [ABSTRACT FROM AUTHOR]

Pyrolysis study of iso-propylbenzene (IPB) at 30 and 760 torr was carried out by using synchrotron photoionization and molecular beam mass spectrometry techniques. 0.5%IPB was diluted by helium and heated to 798–1148 K in a flow tube. Styrene was the most abundant aromatic intermediate at both pressures. Several polycyclic aromatics were only observed at 760 torr, such as 2-ethenyl-1, 4-dimethyl-benzene, fluorene, anthracene, phenanthrene, 2-methyl-anthracene and pyrene, while fulvene, 1, 3-cyclohexadiene, and 5-ethenylidene-1, 3-cyclopentadiene were only detected at 30 torr. A detail mechanism involving 306 species and 1990 reactions was developed by updating ipso-addition and unimolecular dissociation reactions of IPB as well as reactions related to styrene, indene and naphthalene. The mechanism could predict the pyrolysis of IPB and production of other intermediates well. Rate-of-production analysis shows that the formations of 2-phenethyl, 1-iso-phenylpropyl and 2-iso-phenylpropyl radicals are the main consumption reactions of IPB independent of pressure. Sensitivity analysis indicates that the unimolecular dissociation of IPB forming 2-phenethyl radical is the most significant promoting reaction at both pressures. H-abstraction reaction forming 1-iso-phenylpropyl radical tends to play a significant inhibiting effect on IPB consumption at 30 torr, while the most inhibiting reaction is self-combination of methyl radicals at 760 torr. Compared to n-propylbenzene experiments reported by Liu et al. (Combustion and Flame, 191 (2018) 53–65) and Yuan et al. (Combustion and Flame,186 (2017) 178–192.), IPB tends to produce larger quantities of benzene, styrene and indene under pyrolysis and oxidation conditions. These results will improve the understanding of the combustion and soot formation of IPB as a potential aviation surrogate fuel. [ABSTRACT FROM AUTHOR]

The atmospheric oxidation of benzyl alcohol (A1CH 2 OH) has been investigated in a jet-stirred reactor (JSR) at equivalence ratios of 0.4 and 2.0 within 700–1100 K. Mole fraction profiles of 19 species were analyzed by online GC and GC/MS techniques. Rate constants of the unimolecular decomposition of A1CH 2 OH to benzyl and OH, bimolecular reaction with O 2 , H-abstractions by OH, H and HO 2 as well as ipso-addition reactions with CH 3 and OH radicals were calculated. H-abstraction reactions of benzaldehyde (A1CHO) were also calculated. Based on the experimental observations and theoretical calculations, a detailed kinetic model involving 304 species and 1903 reactions was developed with reasonable prediction against the measured data. In general, the peak concentrations of hydrocarbons and aromatic species in the rich condition is relatively higher than those in the lean condition, while the oxygenated species exhibit the contrary tendencies. The temperatures of peak values of intermediates at lean condition are relatively lower than those at rich condition. Benzene is mainly produced via the ipso-addition of A1CH 2 OH. The rate-of-production analysis indicates that the consumption of A1CH 2 OH is dominated by H-abstraction reactions giving rise to A1CHOH, followed by the reaction sequence of A1CHOH→ A1CHO→ A1CO→ A1-→ A1OO→ A1O→ A1OH. The sensitivity analysis demonstrates that the decomposition of H 2 O 2 to two OH radicals exhibits a strong promoting effect for the lean condition, while the H-abstraction of benzyl alcohol by OH radical producing A1CHOH and H 2 O exhibits a strong promoting effect for the rich condition. Reaction of A1OH and O 2 producing A1O and HO 2 presents a strong inhibiting effect at both conditions. Moreover, the benzene formation is at the same level in the oxidation of both A1CH 2 OH and anisole, suggesting that A1CH 2 OH could be potentially used as alternative fuels for engine applications. [ABSTRACT FROM AUTHOR]

• High-performing noble-free metal catalyst (Cu) prepared by PSE-CVD technique for CO abatement. • High conversion value over 90% was achieved with a Cu catalyst. • Successful mechanism study of CO catalytic oxidation over Cu catalyst was reported. • CO 2 inhibitor effect on the catalytic activity was studied experimentally and by DFT calculation. • Combination of experimental and theoretical data led to good understanding of CO surface mechanism. Cu thin films have been synthesized using a chemical vapor deposition technique for catalytic kinetic study of CO oxidation. The obtained samples are morphologically uniform and homogeneous with porous textures. Structure analysis by X-ray diffraction indicated the formation of pure Cu metal. X-ray photoelectron spectroscopy exhibited the existence of Cu in a metallic state at the surface, in addition to a minor quantity of Cu1+ that could be formed during the deposition process. The catalytic performance was evaluated through CO oxidation at gas hourly space velocity (GHSV) of ∼300,000 mL· g −1· h −1. The results showed that the Cu catalyst is very active in CO oxidation. The CO 2 effect on the CO conversion during the catalytic reaction was investigated by using different amounts of CO 2 in the inlet gas mixtures. Moreover, density functional theory (DFT) calculations were performed to determine the adsorption and reaction energies, revealing the best results on Cu hollow active sites. The surface reaction mechanism of the catalytic oxidation of CO over Cu catalyst was developed with reasonable prediction against the measured results. The simulated results revealed a good correlation with the experimental data when Langmuir-Hinshelwood (LH) mechanism is followed. CO 2 exhibits an inhibiting effect on the catalytic oxidation of CO. Accordingly, the findings revealed that combining experimental data and theoretical calculations could allow a better understanding of the catalytic reaction mechanism, which can pave the way to investigate other catalytic reactions. [Display omitted] [ABSTRACT FROM AUTHOR]

Efficient mixing and thermal control are important in the flow reactor for obtaining a high product yield and selectivity. Here, we report a heterogeneous chemical kinetic study of propene oxidation within a newly designed catalytic jet-stirred reactor (CJSR). To better understand the interplay between the catalytic performances and properties, the CuO thin films have been characterized and the adsorbed energies of propene on the adsorbed and lattice oxygen were calculated using density functional theory (DFT) method. Structure and morphology analyses revealed a monoclinic structure with nano-crystallite size and porous microstructure, which is responsible for holding an important quantity of adsorbed oxygen. The residence time inside the flow CJSR (1.12–7.84 s) makes it suitable for kinetic study and gives guidance for scale-up. The kinetic study revealed that using CJSR the reaction rate increases with O 2 concentration that is commonly not achievable for catalytic flow tube reactor, whereas the reaction rate tends to increase slightly above 30% of O 2 due to the catalyst surface saturation. Moreover, DFT calculations demonstrated that adsorbed oxygen is the most involved oxygen, and it has found that the pathway of producing propene oxide makes the reaction of C 3 H 6 over CuO surface more likely to proceed. Accordingly, these findings revealed that CJSR combined with theoretical calculation is suitable for kinetic study, which can pave the way to investigate the kinetic study of other exhaust gases. [ABSTRACT FROM AUTHOR]

Abstract The oxidation of a three-component surrogate jet fuel (consisting of n-dodecane 66.2%, n-propylbenzene 15.8% and 1,3,5-trimethylcyclohexane 18.0%, in mol) was studied experimentally and numerically within a wide range of temperature, fuel equivalence ratio, and pressure. Three different experimental set-ups were exploited, here a jet stirred reactor (JSR), a shock tube, and a laminar burner referring to measured data of species profiles (φ = 2.0, T = 575–1100 K, p = 1 bar), ignition delay times (φ = 1.0, p = 16 atm, T = 700–1500 K), and burning velocities (T = 473 K, p = 1atm, φ = 0.6–2.0). Based on the experimental measurements, an updated detailed chemical-kinetic mechanism involving 401 species and 2838 reactions was developed, for a more detailed understanding of the oxidation and combustion of the surrogate fuel. In addition, quantum chemical methods have been applied for the determination of important initiation reactions by using the Gaussian and ChemRate software. In general, the predictions obtained with the mechanism developed in this work show a reasonable, often good agreement with respect to the measured mol fraction profiles (JSR), ignition delay time data (shock tube), and burning velocities data (flame). A negative temperature coefficient (NTC) behavior was observed in the JSR and shock tube experiments, due to the long-chain alkanes, here n-dodecane. The NTC effect was successfully predicted by the reaction model, with the predictions matching the measurements well. From the JSR experiments, 1-octene, 2-propenylbenzene, and propene were detected by GC and GC–MS as major intermediates within the oxidation of the surrogate. According to rate-of-production analysis performed at 675 K and 900 K, 1,3,5-trimethylcyclohexane (T135MCH) was found to be mainly consumed through H-abstraction reactions and forming C 9 H 17 radicals, which mostly isomerize to iso-alkane radicals and further on, decompose to light hydrocarbons. According to the comparison of predicted data on ignition (shock tube) and burning velocity (flame) with experimental ones, the selected surrogate fuel is considered to be able to reproduce the combustion behavior of a typical crude-oil stemming jet fuel. The surrogate fuel mechanism as well as the experimental data will be of significant impact on the use in the further work of the combustion of a jet fuel and of other synthetic aviation fuels as well. [ABSTRACT FROM AUTHOR]