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Journal articles on the topic 'Mechanism of reaction'

Author: Grafiati

Published: 30 May 2022

Last updated: 30 July 2025

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1

Bucher-Nurminen, Kurt. "Reaction veins in marbles formed by a fracture-reaction-seal mechanism." European Journal of Mineralogy 1, no. 5 (1989): 701–14. http://dx.doi.org/10.1127/ejm/1/5/0701.

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2

P Jani, Krupa. "Photosensitized Reaction of Quinaldine: Kinetics and Mechanism." International Journal of Scientific Engineering and Research 2, no. 3 (2014): 24–29. https://doi.org/10.70729/j2013151.

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3

Shentu, Jiangtao, Yanrong Lu, Yiwei Li, Juanqin Li, Yebing Mao, and Xiangyuan Li. "Compact Combustion Mechanisms of Typical n-Alkanes Developed by the Minimized Reaction Network Method." Molecules 28, no. 23 (2023): 7695. http://dx.doi.org/10.3390/molecules28237695.

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The existing combustion kinetic modeling method which aims at developing phenomenological combustion mechanisms characterized by multiple reactions confronts several challenges, including the conflicts between computing resources and mechanism scales during numerical simulation, etc. In order to address these issues, the minimized reaction network method for complex combustion system modeling based on the principle of simultaneous chemical equilibrium is proposed, which is aimed to develop combustion mechanisms with minimal reaction steps under a limited number of species. The concept of mecha

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4

Wang, Zhi-Xiang, Ming-Bao Huang. та Ruo-Zhuang Liu. "Theoretical study on the insertion reaction of CH(X2Π) with CH4". Canadian Journal of Chemistry 75, № 7 (1997): 996–1001. http://dx.doi.org/10.1139/v97-119.

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The CH + CH4 reaction has been studied by means of ab initio molecular orbital calculations incorporating electron correlation with Møller–Plesset perturbation theory up to second and fourth orders with the 6-31G(d,p) and 6-311++G(2d,p) basis sets. An energetically feasible insertion reaction path has been found in the potential energy surface that confirms the experimental proposal for the mechanism of the CH + CH4 reaction. The feature of the mechanism for the CH + CH4 insertion reaction is found to be different from the feature of the mechanisms for the CH + NH3, CH + H2O, and CH + HF inser

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5

Dayal, Akash, Manish Shrivastava, Rajiv Upadhyaya, and Lakhbir Singh Brar. "Numerical Combustion Evaluation of Select Detailed Chemistry Mechanisms for Their Impact on Compression Ignition Diesel Engine Performance Prediction." Advanced Science, Engineering and Medicine 12, no. 8 (2020): 1072–76. http://dx.doi.org/10.1166/asem.2020.2670.

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The study focuses on the selection of detailed chemistry model for numerical combustion of compression ignition diesel engine. Three different established chemical reaction mechanisms of different chemistry resolution are considered to predict the macro performance characteristics. The numerical computation is performed on turbocharged 5.67L 130PS commercial vehicle diesel engine. The three chemical reactions mechanisms are used for engine performance prediction analysis viz. PSM Mechanism (having 121 species and 593 reactions), ERC Mech reaction mechanism model (having 61 species with 235 rea

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6

Croce, A. E. "First-order parallel and consecutive reaction mechanisms — Isosbestic points criterium." Canadian Journal of Chemistry 86, no. 9 (2008): 918–24. http://dx.doi.org/10.1139/v08-098.

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A criterium for the selection of reaction mechanism derived from a condition for isosbestic points occurrence is presented. Analytical relationships involving the molar absorption coefficients of the species, which participate in a mechanism of parallel first-order reactions and the corresponding rate coefficients, are also reported. A model system of four species that present overlapping absorption spectra may correspond to the reactant and products of a system of parallel or consecutive first-order reactions. In the first case, under experimental conditions in which the absorbances are addit

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7

Long, Fengqin, Zheng Chen, Keli Han, Lu Zhang, and Wei Zhuang. "Differentiation between Enamines and Tautomerizable Imines Oxidation Reaction Mechanism using Electron-Vibration-Vibration Two Dimensional Infrared Spectroscopy." Molecules 24, no. 5 (2019): 869. http://dx.doi.org/10.3390/molecules24050869.

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Intermediates lie at the center of chemical reaction mechanisms. However, detecting intermediates in an organic reaction and understanding its role in reaction mechanisms remains a big challenge. In this paper, we used the theoretical calculations to explore the potential of the electron-vibration-vibration two-dimensional infrared (EVV-2DIR) spectroscopy in detecting the intermediates in the oxidation reactions of enamines and tautomerizable imines with 2,2,6,6-tetramethylpiperidine-1-oxyl (TEMPO). We show that while it is difficult to identify the intermediates from their infrared and Raman

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8

Koča, Jaroslav, Milan Kratochvíl, and Vladimír Kvasnička. "Reaction mechanism graphs." Collection of Czechoslovak Chemical Communications 50, no. 7 (1985): 1433–49. http://dx.doi.org/10.1135/cccc19851433.

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The concept of reaction mechanism graphs has been introduced. These graphs describe the decomposition of an arbitrary organic reaction into its most elementary mechanistic steps representing heterolytic or homolytic dissociation and association processes, etc.. A clustering method of reaction mechanism graphs with the same number of elementary steps is specified. The suggested formalism was successfully used in our preliminary computer analysis of reaction mechanism.

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9

Schwarz, K., C. Samanta, M. Fujiwara, et al. "Reaction mechanism of." European Physical Journal A 7, no. 3 (2000): 367. http://dx.doi.org/10.1007/s100500050404.

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10

Dmitrieva, A., and A. Stepacheva. "Friedel-Krafts alkylation." Bulletin of Science and Practice, no. 8 (August 15, 2017): 43–48. https://doi.org/10.5281/zenodo.842942.

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The mechanism of the reaction of alkylation of aromatic compounds according to Friedel–Crafts is considered. Unlike the acylation reaction, alkylation is a reversible process. The general principle of the reaction is the intermediate formation of carbenium ions capable of reacting as an electrophile in the aromatic reactions of electrophilic substitution. It is established that the mechanism of this reaction is ensured by the detection of the σ–complex at low temperatures. The possibility of using the intramolecular variant of Friedel–Crafts alkylation is considered; li

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11

Cao, Le, Chenggang Wang, Mao Mao, Holger Grosshans, and Nianwen Cao. "Derivation of the reduced reaction mechanisms of ozone depletion events in the Arctic spring by using concentration sensitivity analysis and principal component analysis." Atmospheric Chemistry and Physics 16, no. 23 (2016): 14853–73. http://dx.doi.org/10.5194/acp-16-14853-2016.

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Abstract. The ozone depletion events (ODEs) in the springtime Arctic have been investigated since the 1980s. It is found that the depletion of ozone is highly associated with an auto-catalytic reaction cycle, which involves mostly the bromine-containing compounds. Moreover, bromide stored in various substrates in the Arctic such as the underlying surface covered by ice and snow can be also activated by the absorbed HOBr. Subsequently, this leads to an explosive increase of the bromine amount in the troposphere, which is called the “bromine explosion mechanism”. In the present study, a reaction

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12

Nhan, N. T. T., P. H. Kien, P. K. Hung, N. V. Hong, and L. T. San. "About the diffusion mechanism in the silica liquid." International Journal of Modern Physics B 30, no. 10 (2016): 1650059. http://dx.doi.org/10.1142/s0217979216500594.

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In this paper, we have numerically studied the diffusion mechanism in silica liquid based on the idea that the collective movement of particles is controlled by reactions [Formula: see text] and [Formula: see text]. Four models at temperatures from 2600 K to 3500 K have been constructed by molecular dynamic simulation. The simulation shows that the liquid has a small amount of defect-cells which are of importance for the diffusion. In particular, the majority of reactions happen via defect-cells SiO5 and OSi3. Moreover, the defect-cells do not uniformly distribute in the liquid, but they have

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13

Chen, Qihang, Lin Lyu, Yongzhong Huang, He Yang, Junjie Liang, and Neng Zhu. "Chemistry of Ammonia/Hydrogen and Ammonia/n-Heptane Fuels: Reaction Mechanism Updating and Chemical Kinetic Analysis." Energies 17, no. 23 (2024): 5956. http://dx.doi.org/10.3390/en17235956.

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For spark ignition and compression ignition ammonia engines, a typical approach to ensure stable operation involves the blending of ammonia with hydrogen and diesel, respectively. For the ammonia/hydrogen fuel, in this study a comprehensive comparison was conducted firstly for the differences among existing chemical mechanisms according to the experimental data of ignition, oxidation, and flame propagation. The result indicates that the current reaction mechanisms for ammonia/hydrogen fuel exhibit high prediction accuracy only within limited condition ranges. Subsequently, considering the comp

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14

Zeinalipour-Yazdi, Constantinos D. "A Comparison of the Mechanisms and Activation Barriers for Ammonia Synthesis on Metal Nitrides (Ta3N5, Mn6N5, Fe3Mo3N, Co3Mo3N)." Crystals 14, no. 5 (2024): 392. http://dx.doi.org/10.3390/cryst14050392.

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In this study we perform a comparison of the reaction mechanism and the activation barrier for the rate-determining step in various metal nitrides (Ta3N5, Mn6N5, Fe3Mo3N, Co3Mo3N) for the ammonia synthesis reaction. The reactions are explained with simplified schematics and the energy profiles for the various reaction mechanisms are given in order to screen the catalytic activity of the catalysts for the ammonia synthesis reaction. We find that the catalytic activity ranks in the following order: Co3Mo3N > Fe3Mo3N > Ta3N5 > Mn6N5. We also find that the reaction mechanism proceeds eith

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15

Mora, José, Cristian Cervantes, and Edgar Marquez. "New Insight into the Chloroacetanilide Herbicide Degradation Mechanism through a Nucleophilic Attack of Hydrogen Sulfide." International Journal of Molecular Sciences 19, no. 10 (2018): 2864. http://dx.doi.org/10.3390/ijms19102864.

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The nucleophilic attack of hydrogen sulfide (HS−) on six different chloroacetanilide herbicides was evaluated theoretically using the dispersion-corrected hybrid functional wB97XD and the 6-311++G(2d,2p) Pople basis sets. The six evaluated substrates were propachlor (A), alachlor (B), metolachlor (C), tioacetanilide (D), β-anilide (E), and methylene (F). Three possible mechanisms were considered: (a) bimolecular nucleophilic substitution (SN2) reaction mechanism, (b) oxygen assistance, and (c) nitrogen assistance. Mechanisms based on O- and N-assistance were discarded due to a very high activa

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16

Li, Yun, Hua-You Hu, Jian-Ping Ye, Hoong-Kun Fun, Hong-Wen Hu, and Jian-Hua Xu. "Reaction Modes and Mechanism in Indolizine Photooxygenation Reactions." Journal of Organic Chemistry 69, no. 7 (2004): 2332–39. http://dx.doi.org/10.1021/jo035070d.

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17

IWATA, YORITAKA, NAOYUKI ITAGAKI, JOACHIM A. MARUHN, and TAKAHARU OTSUKA. "THE COMPETITIVE REACTION MECHANISM IN EXOTIC NUCLEAR REACTIONS." International Journal of Modern Physics E 17, no. 09 (2008): 1660–68. http://dx.doi.org/10.1142/s0218301308010672.

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Two principal reaction dynamics are introduced. One is the spin displacement, which is caused from the spin-dependence of the interaction, and the other is the isovector displacement, which is caused from the isospin-dependence of it. The competition of these two dynamics is a rather important factor as the target or projectile has more excess neutrons or protons. In this paper the competitive reaction mechanism is theoretically formulated, where the time-dependent mean field calculations are performed for justification.

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18

Hirata, M., K. Ochi, and T. Takaki. "Reaction Mechanism in the N -> N Reactions." Progress of Theoretical Physics 100, no. 3 (1998): 681–86. http://dx.doi.org/10.1143/ptp.100.681.

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19

Li, Song, Chen Huang, Chen Yang, Wenbin Yu, Jinping Liu, and Tingting Zhang. "A Reduced Reaction Mechanism for Diesel/2-Methyltetrahydrofuran Dual-Fuel Engine Application." Energies 15, no. 20 (2022): 7677. http://dx.doi.org/10.3390/en15207677.

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2-methyltetrahydrofuran (MTHF2) has been recently regarded as a promising alternative engine fuel. However, the chemical reaction mechanism for MTHF2 combustion in the engine has not been reported to date. In this study, a reduced diesel/MTHF2 reaction mechanism with only 78 species among 233 reactions was constructed for diesel/MTHF2 dual-fuel engine simulations. Firstly, a diesel surrogate mechanism involving the sub-mechanisms of n-decane, iso-octane, methylcyclohexane (MCH), toluene, a reduced mechanism of C2-C3 species and a detailed mechanism of H2/CO/C1 was selected. Secondly, a skeleta

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20

García-García, P., K. Segovia-Bravo, A. López-López, M. Jaren-Galán, and A. Garrido. "Mechanism and Polyphenols Involved in the Browning Reaction of Olives." Czech Journal of Food Sciences 27, Special Issue 1 (2009): S195—S196. http://dx.doi.org/10.17221/1099-cjfs.

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The purpose of this work was to disclose the mechanisms of the browning reaction produced on the surface of the fresh Manzanilla olive cultivar due to the bruises caused during hand or mechanical harvesting. The role played by the different phenols in the browning reaction and the implication of the enzymes present in the olive flesh have also been studied. The reaction was reproduced in model solutions where olive phenol extracts were put into contact with crude enzymatic olive extracts (active or denaturised) in a solution buffered at the same pH of the olive flesh (5.0) added or not with as

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21

Zhukov, Victor P., and Alan F. Kong. "A Compact Reaction Mechanism of Methane Oxidation at High Pressures." Progress in Reaction Kinetics and Mechanism 43, no. 1 (2018): 62–78. http://dx.doi.org/10.3184/146867818x15066862094914.

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A skeletal methane kinetic mechanism is developed for conditions relating to the combustion of undiluted methane–oxygen mixtures at high pressures. The new skeletal mechanism is based on the detailed mechanism of oxidation of alkanes by Zhukov (2009). The skeletal model has been created by eliminating unimportant species and reactions from the detailed mechanism. The reduction technique is based on the reaction path and sensitivity analyses. They allow one to determine the reactions and species that play important roles in combustion in rocket combustion chambers. The skeletal mechanism consis

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22

Acosta-Guzmán, Paola, Alejandra Mateus-Gómez, and Diego Gamba-Sánchez. "Direct Transamidation Reactions: Mechanism and Recent Advances." Molecules 23, no. 9 (2018): 2382. http://dx.doi.org/10.3390/molecules23092382.

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Amides are undeniably some of the most important compounds in Nature and the chemical industry, being present in biomolecules, materials, pharmaceuticals and many other substances. Unfortunately, the traditional synthesis of amides suffers from some important drawbacks, principally the use of stoichiometric activators or the need to use highly reactive carboxylic acid derivatives. In recent years, the transamidation reaction has emerged as a valuable alternative to prepare amides. The reactivity of amides makes their direct reaction with nitrogen nucleophiles difficult; thus, the direct transa

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23

Luo, Lei, Li Che, Wenwen Xia, and Li Yao. "Theoretical studies on anharmonic effect and reaction mechanism of reaction CMP+OH." Journal of Physics: Conference Series 2888, no. 1 (2024): 012006. http://dx.doi.org/10.1088/1742-6596/2888/1/012006.

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Abstract The reaction rate constants between 3-chloro-2-methylpropene (CMP) and OH radical were calculated utilizing the Yao-Lin (YL) method, which concluded harmonic and anharmonic values. In this paper, the anharmonic effect and reaction mechanism of the title reaction and its subsequent reactions were supplied with a detailed analysis. In the CMP+OH reaction, there are two reaction complexes, eight intermediate complexes, nine transition states, and seven products. The optimizations and frequencies of all molecular configurations were calculated at the M06-2X/6-311++G(2d,p) level, and the s

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24

Pastore, Christopher, and Moishe Garfinkle. "The expected time to attain chemical equilibrium from a thermodynamic probabilistic analysis." Canadian Journal of Chemistry 90, no. 3 (2012): 243–55. http://dx.doi.org/10.1139/v11-154.

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Employing a stochastic model, both Planck and Fokker proposed almost a century ago that stoichiometric chemical reactions proceed by a chain mechanism involving discrete reaction steps. To determine whether such a chain mechanism was in fact a valid mechanism for chemical reactions was the subject of a recent study (Garfinkle, M. 2002. J. Phys. Chem. 106A: 490). Using a thermodynamic–probabilistic algorithm the stochastic reaction paths were found to be in excellent agreement with the observed reaction paths plotted from experimental data. This study was then extended to test the conclusions o

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25

Avrigeanu, Marilena, and Vlad Avrigeanu. "Deuteron-induced reaction cross sections for ⁹³Zr up to 200 MeV." EPJ Web of Conferences 322 (2025): 02002. https://doi.org/10.1051/epjconf/202532202002.

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The analysis of the deuteron–induced reactions on 93Zr target nucleus is carried out paying due consideration to the nuclear reaction mechanisms associated to the deuteron interaction process. The role of breakup reaction mechanism is underlined by the comparison of data with theoretical and evaluation predictions.

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26

Yang, Y. F., H. Y. Wang, J. G. Wang, R. Y. Zhao, and Q. C. Jiang. "Ignition and reaction mechanisms of thermal explosion reaction in the Ni-Ti-C system under air and Ar." Journal of Materials Research 24, no. 10 (2009): 3197–205. http://dx.doi.org/10.1557/jmr.2009.0370.

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The ignition and reaction mechanisms of the thermal explosion reaction in the Ni-Ti-C system under air and Ar conditions were investigated. The reaction for the formation of TiC can be initiated at a low temperature under air. The ignition temperature under air is much lower than that under Ar. Under Ar, both the ignition and reaction mechanisms consist of dissolution, reaction, and precipitation. Under air, the ignition mechanism is confirmed to be the chemical oven mechanism, and the reaction mechanism is dissolution, reaction, and precipitation. The mechanism of gas transport plays a much m

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27

Butuk, N., and J. P. Pemba. "Computing CHEMKIN Sensitivities Using Complex Variables." Journal of Engineering for Gas Turbines and Power 125, no. 3 (2003): 854–58. http://dx.doi.org/10.1115/1.1469006.

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This paper discusses an accurate numerical approach based on complex variables for the computation of the Jacobian matrix of complex chemical reaction mechanisms. The Jacobian matrix is required in the calculation of low dimensional manifolds during kinetic chemical mechanism reduction. The approach is suitable for numerical computations of large-scale problems and is more accurate than the finite difference approach of computing Jacobians. The method is demonstrated via a nonlinear reaction mechanism for the synthesis of Bromide acid and a H2/Air mechanism using a modified CHEMKIN package. Th

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28

Stack, Andrew G., and Paul R. C. Kent. "Geochemical reaction mechanism discovery from molecular simulation." Environmental Chemistry 12, no. 1 (2015): 20. http://dx.doi.org/10.1071/en14045.

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Environmental context Computational simulations are providing an increasingly useful way to isolate specific geochemical and environmental reactions and to test how important they are to the overall rate. In this review, we summarise a few ways that one can simulate a reaction and discuss each technique’s overall strengths and weaknesses. Selected case studies illustrate how these techniques have helped to improve our understanding for geochemical and environmental problems. Abstract Methods to explore reactions using computer simulation are becoming increasingly quantitative, versatile and ro

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29

Milenković, Dejan, Jelena Đorović, Edina Avdović, Žiko Milanović, and Marko Antonijević. "THERMODYNAMIC AND KINETIC INVESTIGATION OF ANTIRADICAL POTENTIAL OF CYANIDIN." Journal of the Serbian Society for Computational Mechanics, Special (June 1, 2020): 85–95. http://dx.doi.org/10.24874/jsscm.2020.01.08.

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In the present paper, M05-2X/6-311+G(d,p) level of theory was used to investigate antiradical activity of cyanidin towards highly damaging radical species (.OH, .OCH3, .OOH and .OOCH3). The applied method successfully reproduces the values of reaction enthalpies (ΔHBDE, ΔHIP, and ΔHPA). These parameters are important to determine which of the mechanisms are preferred. Reaction enthalpies related to the antioxidant mechanisms of the investigated species were calculated in water and DMSO. The enthalpies of reactions indicate the preferred radical scavenging mechanisms in polar (water) and polar

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30

Wang, Guilin, Jianliang Zhang, Yaozu Wang, et al. "Study on the Bath Smelting Reduction Reaction and Mechanism of Iron Ore: A Review." Metals 13, no. 4 (2023): 672. http://dx.doi.org/10.3390/met13040672.

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Against the background of low global carbonization, blast furnace ironmaking technology with coking puts huge amounts of pressure on the global steel industry to save energy and reduce emissions due to its high pollution levels and high energy consumption. Bath smelting reduction technology is globally favored and studied by metallurgists as a non-blast furnace ironmaking technology that directly reduces iron ore into liquid metal without using coke as the raw material. The smelting reduction reaction of iron ore, which is the core reaction of the process, is greatly significant to its product

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31

Cao, Le, Simeng Li, Ziwei Yi, and Mengmeng Gao. "Simplification of Carbon Bond Mechanism IV (CBM-IV) under Different Initial Conditions by Using Concentration Sensitivity Analysis." Molecules 24, no. 13 (2019): 2463. http://dx.doi.org/10.3390/molecules24132463.

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Carbon Bond Mechanism IV (CBM-IV) is a widely used reaction mechanism in which VOCs are grouped according to the molecular structure. In the present study, we applied a sensitivity analysis on the CBM-IV mechanism to clarify the importance of each reaction under two different initial conditions (urban and low-NO scenarios). The reactions that exert minor influence on the reaction system are then screened out from the mechanism, so that a reduced version of the CBM-IV mechanism under specific initial conditions can be obtained. We found that in a typical urban condition, 11 reactions can be rem

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32

Lu, Jian Yi, Jie Gao, and Cheng Long Meng. "Simulation Studies on Transformation of Mercury during Combustion Process." Advanced Materials Research 1092-1093 (March 2015): 912–16. http://dx.doi.org/10.4028/www.scientific.net/amr.1092-1093.912.

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Mercury is one of important trace heavy metal elements and about 1/3 of mercury in the air comes from emissions of coal-fired flue gas. In this study, we simulated mercury’s 4 important reactions of the oxidation kinetics mechanism and got every reactions’ rate variations; meanwhile we studied the kinetics of four reactions and got the reacting paths, five pre-exponential factor in different temperatures, reaction activation energy change and reaction rate constant change, a relatively comprehensive homogeneous oxidation model established. Through the above simulation study, the kinetics and t

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33

Le Corre, Stéphanie S., Mathieu Berchel, Hélène Couthon-Gourvès, Jean-Pierre Haelters, and Paul-Alain Jaffrès. "Atherton–Todd reaction: mechanism, scope and applications." Beilstein Journal of Organic Chemistry 10 (May 21, 2014): 1166–96. http://dx.doi.org/10.3762/bjoc.10.117.

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Initially, the Atherton–Todd (AT) reaction was applied for the synthesis of phosphoramidates by reacting dialkyl phosphite with a primary amine in the presence of carbon tetrachloride. These reaction conditions were subsequently modified with the aim to optimize them and the reaction was extended to different nucleophiles. The mechanism of this reaction led to controversial reports over the past years and is adequately discussed. We also present the scope of the AT reaction. Finally, we investigate the AT reaction by means of exemplary applications, which mainly concern three topics. First, we

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34

BOWDEN, K. "ChemInform Abstract: Reaction Constants and Reaction Mechanism." ChemInform 27, no. 20 (2010): no. http://dx.doi.org/10.1002/chin.199620273.

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Rakovsky, Slavcho, Metody Anachkov, Mikhail Belitskii, and Gennady Zaikov. "Kinetics and Mechanism of the Ozone Reaction with Alcohols, Ketones, Ethers and Hydroxybenzenes." Chemistry & Chemical Technology 10, no. 4s (2016): 531–51. http://dx.doi.org/10.23939/chcht10.04si.531.

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The review, based on 92 references, is focused on degradation of organics by ozonation and it comprises various classes of oxygen-containing organic compounds – alcohols, ketones, ethers and hydroxybenzenes. The mechanisms of a multitude of ozone reactions with these compounds in organic solvents are discussed in details, presenting the respective reaction schemes. The corresponding kinetic parameters are given and some thermodynamic parameters are also listed. The dependences of the kinetics and the mechanism of the ozonation reactions on the structure of the compounds, on the medium and on t

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36

Kochetova, Ludmila B., and Tatiana P. Kustova. "Kinetics and mechanism of acyl transfer reactions. Part 15. Quantumchemicalsimulation of mechanisms of reactions of N-ethylaniline sulfonation." Butlerov Communications 57, no. 2 (2019): 19–27. http://dx.doi.org/10.37952/roi-jbc-01/19-57-2-19.

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The RHF/6-31G(d) quantum chemical simulation of the mechanism of the interaction of the secondary fatty aromatic amine N-ethylaniline with benzenesulfonyl chloride under conditions of non-specific water solvation, using the continuum model of the solvent, as well as of sulfonylation reactions of N-ethylaniline solvation complexes containing one water molecule, modeled specific solvation of N-ethylaniline with water, and one molecule of water and one of dioxane, which simulate the solvation of the amine with aqueous dioxane. Three-dimensional potential energy surface of these processes is calcu

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37

Sun, Yang-Kook, and Chong S. Yoon. "The reaction mechanism revealed." Nature Nanotechnology 12, no. 6 (2017): 503–4. http://dx.doi.org/10.1038/nnano.2017.40.

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38

Lv, Linhui, Yanlin Ye, Zhongxin Cao, et al. "Knockout Reaction Mechanism for6He+." Plasma Science and Technology 14, no. 6 (2012): 506–9. http://dx.doi.org/10.1088/1009-0630/14/6/15.

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39

van der Donk, Wilfred A., Ah-Lim Tsai, and Richard J. Kulmacz. "The Cyclooxygenase Reaction Mechanism." Biochemistry 41, no. 52 (2002): 15451–58. http://dx.doi.org/10.1021/bi026938h.

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40

Yoshikawa, Shinya, and Atsuhiro Shimada. "Reaction Mechanism of CytochromecOxidase." Chemical Reviews 115, no. 4 (2015): 1936–89. http://dx.doi.org/10.1021/cr500266a.

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41

Baran, V., M. Colonna, and M. Di Toro. "Neck fragmentation reaction mechanism." Nuclear Physics A 730, no. 3-4 (2004): 329–54. http://dx.doi.org/10.1016/j.nuclphysa.2003.10.022.

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42

Kharlamov, V. F., and F. V. Kharlamov. "Catalytic Reaction Mechanism Testing." Russian Journal of Physical Chemistry B 2, no. 1 (2008): 53–57. http://dx.doi.org/10.1134/s1990793108010089.

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43

Simon, V., Y. Simon, G. Scacchi, and F. Baronnet. "Étude expérimentale et modélisation des réactions d'oxydation du n-pentane et du cyclopentane." Canadian Journal of Chemistry 75, no. 5 (1997): 575–84. http://dx.doi.org/10.1139/v97-068.

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The reduction of automotive emissions and the reformulation of gasoline composition require a better understanding of the combustion mechanism, in particular aiming at the determination of the influential reactions which are responsible for the onset of knock in spark ignition engines. We have studied the oxidation mechanism of two hydrocarbons of different research octane number: n-pentane (62) and cyclopentane (100). This work follows a previous study on the oxidation of n-heptane and isooctane. The experimental study was performed at 873 K in a jet-stirred flow reaction vessel. The reaction

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Zettervall, Niklas, Christer Fureby, and Elna J. K. Nilsson. "Reduced Chemical Kinetic Reaction Mechanism for Dimethyl Ether-Air Combustion." Fuels 2, no. 3 (2021): 323–44. http://dx.doi.org/10.3390/fuels2030019.

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Development and validation of a new reduced dimethyl ether-air (DME) reaction mechanism is presented. The mechanism was developed using a modular approach that has previously been applied to several alkane and alkene fuels, and the present work pioneers the use of the modular methodology, with its underlying H/C1/O base mechanism, on an oxygenated fuel. The development methodology uses a well-characterized H/C1/O base mechanism coupled to a reduced set of fuel and intermediate product submechanisms. The mechanism for DME presented in this work includes 30 species and 69 irreversible reactions.

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Хамидуллина, Зульфия Абударовна, Альбина Сабирьяновна Исмагилова, and Семен Израилевич Спивак. "Determination of the basis for nonlinear parametric functions of chemical reactions." Вычислительные технологии, no. 3 (July 15, 2020): 29–34. http://dx.doi.org/10.25743/ict.2020.25.3.004.

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Настоящая работа посвящена математическому и компьютерному моделированию кинетики сложных химических реакций. Сформулирована и доказана теорема о соответствии структуры механизма сложной химической реакции с матрицей связей. Разработан и автоматизирован алгоритм определения базиса нелинейных параметрических функций. Реализована теоретико-графовая интерпретация механизма сложной химической реакции Mathematical and computer modelling of the kinetics of complex chemical reactions is considered in the present study. It was formulated that the structural mechanism of complex chemical reaction corre

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Branca, Carmen, and Blasi di. "Parallel and series-reaction mechanisms of wood and char combustion." Thermal Science 8, no. 2 (2004): 51–64. http://dx.doi.org/10.2298/tsci0402051b.

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Thermo gravimetric curves in air of beech wood and char, obtained from conventional pyrolysis of beech wood at a laboratory scale, have been re-examined using different kinetic models. Multi-step reaction mechanisms consisting of either four (wood) or two (char) reactions are needed for accurate predictions of weight loss curves. In the case of wood, three reactions are linear in the reactant mass fraction whereas the fourth step presents a power-law dependence. A linear reaction for devolatilization and a non-linear reaction for combustion are used for the weight loss curves of char. It has b

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Gao, Connie W., Joshua W. Allen, William H. Green, and Richard H. West. "Reaction Mechanism Generator: Automatic construction of chemical kinetic mechanisms." Computer Physics Communications 203 (June 2016): 212–25. http://dx.doi.org/10.1016/j.cpc.2016.02.013.

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Ahmad, Fiaz, Tharaka Rama Krishna C. Doddapaneni, Saqib Sohail Toor, and Timo Kikas. "Reaction Mechanism and Kinetics of Hydrothermal Liquefaction at Sub- and Supercritical Conditions: A Review." Biomass 5, no. 1 (2025): 9. https://doi.org/10.3390/biomass5010009.

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Hydrothermal liquefaction (HTL) technology has garnered immense research interest due to its potential to convert wet biomass into petroleum-like biocrude. Understanding the reaction mechanism and kinetics of HTL is crucial for understanding the process better, estimating the yields, and scaling up. On the other hand, reaction mechanisms and kinetics largely depend upon the feedstock composition and reaction parameters of HTL. However, the literature lacks an in-depth analysis of the reaction mechanism and kinetics concerning biocrude yield and product distribution for a single to multi-feedst

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Pavalavanni, Pradeep Kumar, Min-Seon Jo, Jae-Eun Kim, and Jeong-Yeol Choi. "Numerical Study of Unstable Shock-Induced Combustion with Different Chemical Kinetics and Investigation of the Instability Using Modal Decomposition Technique." Aerospace 10, no. 3 (2023): 292. http://dx.doi.org/10.3390/aerospace10030292.

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An unstable shock-induced combustion (SIC) case around a hemispherical projectile has been numerically studied which experimentally produced a regular oscillation. Comparison of detailed H2/O2 reaction mechanisms is made for the numerical simulation of SIC with higher-order numerical schemes intended for the use of the code for the hypersonic propulsion and supersonic combustion applications. The simulations show that specific reaction mechanisms are grid-sensitive and produce spurious reactions in the high-temperature region, which trigger artificial instability in the oscillating flow field.

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Lopatin, Oleg P. "Investigation of numerical methods in combustion theory." EPJ Web of Conferences 318 (2025): 01006. https://doi.org/10.1051/epjconf/202531801006.

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The analysis of numerical methods in combustion theory considered in this paper allows us to find the optimal solution of systems of differential equations of kinetics of complex chemical reactions and provides an opportunity to obtain information on: - options for solving mechanisms at known values of velocity constants for various stages of a complex reaction; - on the concentration values of all components as a function of time throughout the reaction for each of the considered mechanism. Therefore, a comparison of calculated and experimental concentration values is possible for any compone

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