Готові списки джерел за темами / Mechanism of reaction

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Добірка наукової літератури з теми "Mechanism of reaction"

Автор: Grafiati

Опубліковано: 30 травня 2022

Оновлено: 31 травня 2022

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Статті в журналах з теми "Mechanism of reaction"

Bucher-Nurminen, Kurt. "Reaction veins in marbles formed by a fracture-reaction-seal mechanism." European Journal of Mineralogy 1, no. 5 (November 16, 1989): 701–14. http://dx.doi.org/10.1127/ejm/1/5/0701.

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Ardèvol, Albert, Javier Iglesias-Fernández, Víctor Rojas-Cervellera, and Carme Rovira. "The reaction mechanism of retaining glycosyltransferases." Biochemical Society Transactions 44, no. 1 (February 9, 2016): 51–60. http://dx.doi.org/10.1042/bst20150177.

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The catalytic mechanism of retaining glycosyltransferases (ret-GTs) remains a controversial issue in glycobiology. By analogy to the well-established mechanism of retaining glycosidases, it was first suggested that ret-GTs follow a double-displacement mechanism. However, only family 6 GTs exhibit a putative nucleophile protein residue properly located in the active site to participate in catalysis, prompting some authors to suggest an unusual single-displacement mechanism [named as front-face or SNi (substitution nucleophilic internal)-like]. This mechanism has now received strong support, from both experiment and theory, for several GT families except family 6, for which a double-displacement reaction is predicted. In the last few years, we have uncovered the molecular mechanisms of several retaining GTs by means of quantum mechanics/molecular mechanics (QM/MM) metadynamics simulations, which we overview in the present work.

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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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Schwarz, K., C. Samanta, M. Fujiwara, H. Rebel, R. De Leo, N. Matsuoka, H. Utsunomiya, 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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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 (June 24, 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 ascorbic acid to prevent oxidation. The proposed mechanism would consist of two steps. First, there is an enzymatic release of hydroxytyrosol, due to the action of the fruits’ β-glucosidases and esterases on oleuropein and hydroxytyrosol glucoside; additional hydroxytyrosol can also be produced (in a markedly lower proportion) by the chemical hydrolysis of oleuropein. In a second phase, hydroxytyrosol and verbascoside are oxidised by the fruits‘ polyphenoloxidase (mainly) and by a chemical reaction, which occurs to a limited extent due to the olive flesh pH 5.0. This hypothesis of the browning reaction mechanism is in agreement with the results in fresh fruits, because oleuropein is the compound that decreased in a higher proportion when the olives were bruised; and the sum of the concentrations of compounds that contain hydroxytyrosol in its molecule is mainly responsible for the decrease in total phenols in olives.

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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 (August 1, 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 reactions) and Chalmers’ reaction mechanism model (having 42 species with 168 reactions) for analyses. The surrogate diesel fuel n-heptane is used in the combustion analysis. By making use of the three-chemistry model, conclusive results indicate significant differences in the computational runtime without much loss in the accuracy of the performance characteristics (expressed as the indicated mean effective pressure (IMEP)).

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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 (1 липня 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 insertion reactions, but somewhat similar to that for the CH2 + CH4 insertion reaction. Energetic results for the CH + CH4 reactions are in agreement with experiment. Keywords: CH radical, methane, reaction mechanism.

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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 (October 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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Hirata, M., K. Ochi, and T. Takaki. "Reaction Mechanism in the N -> N Reactions." Progress of Theoretical Physics 100, no. 3 (September 1, 1998): 681–86. http://dx.doi.org/10.1143/ptp.100.681.

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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 (April 2004): 2332–39. http://dx.doi.org/10.1021/jo035070d.

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Дисертації з теми "Mechanism of reaction"

Gao, Connie W. (Connie Wu). "Automatic reaction mechanism generation :." Thesis, Massachusetts Institute of Technology, 2016. http://hdl.handle.net/1721.1/104205.

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Thesis: Ph. D., Massachusetts Institute of Technology, Department of Chemical Engineering, 2016.
Cataloged from PDF version of thesis.
Includes bibliographical references.
Growing awareness of climate change and the risks associated with our society's dependence on fossil fuels has motivated global initiatives to develop economically viable, renewable energy sources. However, the transportation sector remains a major hurdle. Although electric vehicles are becoming more mainstream, the transportation sector is expected to continue relying heavily on combustion engines, particularly in the freight and airline industries. Therefore, research efforts to develop cleaner combustion must continue. This includes the development of more efficient combustion engines, identification of compatible alternative fuels, and the streamlining of existing petroleum resources. These dynamic systems have complex chemistry and are often difficult and expensive to probe experimentally, making detailed chemical kinetic modeling an attractive option for simulating and predicting macroscopic observables such as ignition delay or CO₂ concentrations. This thesis presents several methods and applications towards high fidelity predictive modeling using Reaction Mechanism Generator (RMG), an open source software package which automatically constructs kinetic mechanisms. Several sources contribute to model error during automatic mechanism generation, including incomplete or incorrect handling of chemistry, poor estimation of thermodynamic and kinetics parameters, and uncertainty propagation. First, an overview of RMG is presented along with algorithmic changes for handling incomplete or incorrect chemistry. Completeness of chemistry is often limited by CPU speed and memory in the combinational problem of generating reactions for large molecules. A method for filtering reactions is presented for efficiently and accurately building models for larger systems. An extensible species representation was also implemented based on chemical graph theory, allowing chemistry to be extended to lone pairs, charges, and variable valencies. Several chemistries are explored in this thesis through modeling three combustion related processes. Ketone and cyclic ether chemistry are explored in the study of diisoproyl ketone and cineole, biofuel candidates produced by fungi in the decomposition of cellulosic biomass. Detailed kinetic modeling in conjunction with engine experiments and metabolic engineering form a collaborative feedback loop that efficiently screens biofuel candidates for use in novel engine technologies. Next, the challenge of modeling constrained cyclic geometries is tackled in generating a combustion model of JP-10, a synthetic jet fuel used in propulsion technologies. The model is validated against experimental and literature data and succeeds in capturing key product distributions, including aromatic compounds, which are precursors to polyaromatic hydrocarbons (PAHs) and soot. Finally, oil-to-gas cracking processes under geological conditions are studied through modeling the low temperature pyrolysis of the heavy oil analog phenyldodecane in the presence of diethyldisulfide. This system is used to gather mechanistic insight on the observation that sulfur-rich kerogens have accelerated oil-to-gas decomposition, a topic relevant to petroleum reservoir modeling. The model shows that free radical timescales matter in low temperature systems where alkylaromatics are relatively stable. Local and global uncertainty propagation methods are used to analyze error in automatically generated kinetic models. A framework for local uncertainty analysis was implemented using Cantera as a backend. Global uncertainty analysis was implemented using adaptive Smolyak pscudospcctral approximations to efficiently compute and construct polynomial chaos expansions (PCE) to approximate the dependence of outputs on a subset of uncertain inputs. Both local and global methods provide similar qualitative insights towards identifying the most influential input parameters in a model. The analysis shows that correlated uncertainties based on kinetics rate rules and group additivity estimates of thermochemistry drastically reduce a model's degrees of freedom and can have a large impact on model outputs. These results highlight the necessity of uncertainty analysis in the mechanism generation workflow. This thesis demonstrates that predictive chemical kinetics can aid in the mechanistic understanding of complex chemical processes and contributes new methods for refining and building high fidelity models in the automatic mechanism generation workflow. These contributions are available to the kinetics community through the RMG software package.
by Connie W. Gao.
Ph. D.

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Qin, Zhiwei. "Reaction mechanism of propane oxidation /." Digital version accessible at:, 1998. http://wwwlib.umi.com/cr/utexas/main.

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Brody, Michael S. "The reaction mechanism of Sulfite Oxidase /." The Ohio State University, 1998. http://rave.ohiolink.edu/etdc/view?acc_num=osu1487952208109182.

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Ribeiro, Joao Marcelo Lamim. "Kinetics and Reaction Mechanisms for Methylidyne Radical Reactions with Small Hydrocarbons." FIU Digital Commons, 2016. http://digitalcommons.fiu.edu/etd/3023.

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The chemical evolution with respect to time of complex macroscopic mixtures such as interstellar clouds and Titan’s atmosphere is governed via a mutual competition between thousands of simultaneous processes, including thousands of chemical reactions. Chemical kinetic modeling, which attempts to understand their macroscopic observables as well as their overall reaction mechanism through a detailed understanding of their microscopic reactions and processes, thus require thousands of rate coefficients and product distributions. At present, however, just a small fraction of these have been well-studied and measured; in addition, at the relevant low temperatures, such information becomes even more scarce. Due to the recent developments in both theoretical kinetics as well as in ab initio electronic structure calculations, it is now possible to predict accurate reaction rate coefficients and product distributions from first-principles at various temperatures, often in less time, than through the running of an experiment. Here, the results of a first principles theoretical investigation into both the reaction rate coefficients as well as the final product distributions for the reactions between the ground state CH radical (X2Π) and various C1-C3 hydrocarbons is presented; together, these constitute a set of reactions important to modeling efforts relevant to mixtures such as interstellar clouds and Titan’s atmosphere.

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Choi, Eun-Young. "Studies on the reaction mechanism of the reductive half-reaction of Xanthine Oxidase /." The Ohio State University, 2000. http://rave.ohiolink.edu/etdc/view?acc_num=osu148819366523445.

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Liu, Yinghao. "Organocatalyzed Morita-Baylis-Hillman Reaction: Mechanism and Catalysis." Diss., lmu, 2011. http://nbn-resolving.de/urn:nbn:de:bvb:19-125470.

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Balasubramanian, Shankar. "Studies on the reaction mechanism of chorismate synthase." Thesis, University of Cambridge, 1991. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.386780.

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Perruccio, Francesca. "Molecular modelling of the citrate synthase reaction mechanism." Thesis, University of Bristol, 2002. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.268775.

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Markovi, Z., JP Engelbrecht, and S. Markovi. "Theoretical Study of the Kolbe-Schmitt Reaction Mechanism." A Journal of Chemical Sciences, 2002. http://encore.tut.ac.za/iii/cpro/DigitalItemViewPage.external?sp=1002008.

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Abstract A theoretical study of the Kolbe-Schmitt reaction mechanism, performed using a DFT method, reveals that the reaction between sodium phenoxide and carbon dioxide proceedswith the formation of three transition states and three intermediates. In the first step of the reaction, a polarized ONa bond of sodium phenoxide is attacked by the carbon dioxide molecule, and the intermediate NaPh-CO2 complex is formed. In the next step of the reaction the electrophilic carbon atom attacks the ring primarily at the ortho position, thus forming two new intermediates. The final product, sodium salicylate, is formed by a 1,3-proton shift from C to O atom. The mechanism agrees with the experimental data related to the Kolbe-Schmitt reaction.

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Prehl, Janett, and Constantin Huster. "Morphology on Reaction Mechanism Dependency for Twin Polymerization." MDPI, 2019. https://monarch.qucosa.de/id/qucosa%3A34346.

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An in-depth knowledge of the structure formation process and the resulting dependency of the morphology on the reaction mechanism is a key requirement in order to design application-oriented materials. For twin polymerization, the basic idea of the reaction process is established, and important structural properties of the final nanoporous hybrid materials are known. However, the effects of changing the reaction mechanism parameters on the final morphology is still an open issue. In this work, the dependence of the morphology on the reaction mechanism is investigated based on a previously introduced lattice-based Monte Carlo method, the reactive bond fluctuation model. We analyze the effects of the model parameters, such as movability, attraction, or reaction probabilities on structural properties, like the specific surface area, the radial distribution function, the local porosity distribution, or the total fraction of percolating elements. From these examinations, we can identify key factors to adapt structural properties to fulfill desired requirements for possible applications. Hereby, we point out which implications theses parameter changes have on the underlying chemical structure.

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Книги з теми "Mechanism of reaction"

Halevi, E. Amitai, ed. Orbital Symmetry and Reaction Mechanism. Berlin, Heidelberg: Springer Berlin Heidelberg, 1992. http://dx.doi.org/10.1007/978-3-642-83568-1.

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Arve, Kalle. Catalytic diesel exhaust aftertreatment: From reaction mechanism to reactor design. Åbo: Åbo Akademis förlag, 2005.

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Halevi, E. Amitai. Orbital symmetry and reaction mechanism: The OCAMS view. Berlin: Springer-Verlag, 1992.

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Gao, Ying. Investigations on the mechanism of the Belousov-Zhabotinsky oscillating reaction. Göttingen: Cuvillier Verlag, 1994.

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Bittker, David A. Detailed mechanism for oxidation of benzene. [Washington, D.C: National Aeronautics and Space Administration, 1990.

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Crowley, John N. A study of reaction mechanism by matrix isolation/FTIR spectroscopy. Norwich: University of East Anglia, 1987.

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Dhatt, Harjot S. The mechanism and nonlinear dynamics of the chlorite-lodide reaction. Sudbury, Ont: Laurentian University, 1996.

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Grzybowski, Bartosz A. Chemistry in motion: Reaction-diffusion systems for micro- and nanotechnology. Hoboken, NJ: Wiley, 2009.

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Wilkins, Ralph G. Kinetics and mechanism of reactions of transition metal complexes. 2nd ed. Weinheim: VCH, 1991.

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A guidebook to mechanism in organic chemistry. 6th ed. Harlow, Essex, England: Longman, 1986.

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Частини книг з теми "Mechanism of reaction"

Minges, Mary V., Claire J. Starrs, and J. Christopher Perry. "Reaction Formation (Defense Mechanism)." In Encyclopedia of Personality and Individual Differences, 4310–14. Cham: Springer International Publishing, 2020. http://dx.doi.org/10.1007/978-3-319-24612-3_1420.

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Saha, Goutam Kumar. "Mechanism of Allergic Reaction." In Dust Allergy: Cause & Concern, 17–24. Singapore: Springer Singapore, 2016. http://dx.doi.org/10.1007/978-981-10-1825-1_4.

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García Melchor, Max. "The Negishi Reaction Mechanism." In A Theoretical Study of Pd-Catalyzed C-C Cross-Coupling Reactions, 59–88. Cham: Springer International Publishing, 2013. http://dx.doi.org/10.1007/978-3-319-01490-6_4.

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Minges, Mary V., Claire J. Starrs, and J. Christopher Perry. "Reaction Formation (Defense Mechanism)." In Encyclopedia of Personality and Individual Differences, 1–5. Cham: Springer International Publishing, 2017. http://dx.doi.org/10.1007/978-3-319-28099-8_1420-1.

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Yang, Ruixin, Chun Wang, and Zonglin Jiang. "Genetic Algorithm Applied in Optimizing Reaction Mechanism Based on Reduced Reaction Mechanism." In Advances in Natural Computation, Fuzzy Systems and Knowledge Discovery, 1820–26. Cham: Springer International Publishing, 2021. http://dx.doi.org/10.1007/978-3-030-70665-4_196.

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Brown, J. B. "Mechanism of the Kober Reaction." In Ciba Foundation Symposium - Estimation of Steroid Hormones (Book I of Colloquia on Endocrinology, Vol. 2), 132–45. Chichester, UK: John Wiley & Sons, Ltd., 2008. http://dx.doi.org/10.1002/9780470718773.ch12.

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Zhao, Zuzhen, and Pei Kang Shen. "Mechanism of Oxygen Reduction Reaction." In Electrochemical Oxygen Reduction, 11–27. Singapore: Springer Singapore, 2021. http://dx.doi.org/10.1007/978-981-33-6077-8_2.

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Grossman, Robert B. "Mixed-Mechanism Problems." In The Art of Writing Reasonable Organic Reaction Mechanisms, 334–38. New York, NY: Springer New York, 2003. http://dx.doi.org/10.1007/0-387-21545-x_7.

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Grossman, Robert B. "Mixed-Mechanism Problems." In The Art of Writing Reasonable Organic Reaction Mechanisms, 415–19. Cham: Springer International Publishing, 2019. http://dx.doi.org/10.1007/978-3-030-28733-7_7.

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Grossman, Robert B. "Mixed-Mechanism Problems." In The Art of Writing Reasonable Organic Reaction Mechanisms, 310–14. New York, NY: Springer New York, 1999. http://dx.doi.org/10.1007/978-1-4757-3030-2_7.

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Тези доповідей конференцій з теми "Mechanism of reaction"

Regan, P. H. "Nuclear Structure and Reaction Mechanism Studies with Multinucleon Reactions." In FUSION06: Reaction Mechanisms and Nuclear Structure at the Coulomb Barrier. AIP, 2006. http://dx.doi.org/10.1063/1.2338389.

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Toriumi, Minoru, Koji Kaneyama, and Toshiro Itani. "Reaction mechanism of EUV resists." In 2007 Digest of papers Microprocesses and Nanotechnology. IEEE, 2007. http://dx.doi.org/10.1109/imnc.2007.4456082.

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Chandler, David, John N. Gehlen, and Massimo Marchi. "On the mechanism of the primary charge transfer in photosynthesis." In Ultrafast reaction dynamics and solvent effects. AIP, 1994. http://dx.doi.org/10.1063/1.45411.

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Yavor, Yinon. "Aluminum-Water Reaction Mechanism - Modeling of the Different Reaction Stages." In 14th International Energy Conversion Engineering Conference. Reston, Virginia: American Institute of Aeronautics and Astronautics, 2016. http://dx.doi.org/10.2514/6.2016-5021.

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Ackermann, Dieter. "Superheavy Elements — Synthesis, Structure and Reaction Mechanism." In FUSION06: Reaction Mechanisms and Nuclear Structure at the Coulomb Barrier. AIP, 2006. http://dx.doi.org/10.1063/1.2338380.

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Naik, Chitralkumar V., Karthik V. Puduppakkam, and Ellen Meeks. "An Improved Core Reaction Mechanism for Saturated C0–C4 Fuels." In ASME 2011 Turbo Expo: Turbine Technical Conference and Exposition. ASMEDC, 2011. http://dx.doi.org/10.1115/gt2011-46705.

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Accurate chemistry models are required to predict the combustion behavior of different fuels, such as synthetic gaseous fuels and liquid jet fuels. A detailed reaction mechanism contains chemistry for all the molecular components in the fuel or its surrogates. Validation studies that compare model predictions with the data from fundamental combustion experiments under well defined conditions. Such fundamental experiments are least affected by the effect of transport on chemistry. Therefore they are the most reliable means for determining a reaction mechanism’s predictive capabilities. Following extensive validation studies and analysis of detailed reaction mechanisms for a wide range of hydrocarbon components reported in our previously published work [1–5], we identified some common issues in the predictive nature of the mechanisms that are associated with inadequacies of the core (C0–C4) mechanism. For example predictions of laminar flame speeds and autoignition delay times for several fuels were inaccurate beyond the level of uncertainty in the data. This core mechanism is shared by all of the mechanisms for the larger hydrocarbon components. Unlike the reaction paths for larger hydrocarbon fuels, however, reaction paths for the core chemistry do not follow prescribed reaction rate-rules. In this work, we revisit our core reaction mechanism for saturated C0–C4 fuels, with the goal of improving predictions for the widest range of fundamental experiments as possible. To evaluate and validate the mechanism improvements, we performed a broad set of simulations of fundamental experiments. These experiments include measurements of ignition delay, flame speed and extinction strain rate, as well as species composition in stirred reactors, flames and flow reactors. The range of conditions covers low to high temperatures, very lean to very rich fuel-air ratios, and low to high pressures. Our core reaction mechanism contains thermochemical parameters derived from a wide variety of sources, including experimental measurements, ab initio calculations, estimation methods and systematic optimization studies. Each technique has its uncertainties and potential inaccuracies. Using a systematic approach that includes sensitivity analysis, reaction-path analysis, consideration of recent literature studies, and an attention to data consistency, we have identified key updates required for the core mechanism. These updates resulted in accurate predictions for various saturated fuels when compared to the data over a broad range of conditions. All reaction rate constants and species thermodynamics and transport parameters remain within known uncertainties and within physically reasonable bounds. Unlike most mechanisms in the literature, the mechanism developed in this work is self-consistent and contains chemistry of all saturated C0–C4 fuels.

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Gokulakrishnan, P., S. Kwon, A. J. Hamer, M. S. Klassen, and R. J. Roby. "Reduced Kinetic Mechanism for Reactive Flow Simulation of Syngas/Methane Combustion at Gas Turbine Conditions." In ASME Turbo Expo 2006: Power for Land, Sea, and Air. ASMEDC, 2006. http://dx.doi.org/10.1115/gt2006-90573.

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The reduced kinetic mechanism for syngas/methane developed in the present work consists of a global reaction step for fuel decomposition in which the fuel molecule breaks down into CH2O and H2. A detailed CH2O/H2/O2 elementary reaction sub-set is included as the formation of intermediate combustion radicals such as OH, H, O, HO2, and H2O2 is essential for accurate predictions of non-equilibrium phenomena such as ignition and extinction. Since the chemical kinetics of H2 and CH2O are the fundamental building blocks of any hydrocarbon oxidation, the inclusion of detailed kinetic mechanisms for CH2O and H2 oxidation enables the reduced mechanism to predict over a wide range of operating conditions provided the reaction rate parameters of fuel-decomposition reaction is optimized over those conditions. Therefore, the rate coefficients for the fuel-decomposition step are estimated and optimized for the ignition delay time measurements of CH4, H2, CH4/H2, CH4/CO and CO/H2 mixtures available in the literature over a wide range of pressures, temperatures and equivalence ratios that are relevant to gas turbine operating conditions. The optimized reduced mechanism, consisting of 15 species and around 40 reactions, is able to predict the ignition delay time and laminar flame speed measurements of CH4, H2, CH4/H2, CH4/CO and CO/H2 mixtures fairly well over a wide range conditions. The model predictions are also compared with that of GRI3.0 mechanism. The reduced kinetic mechanism predicts the ignition delay time of CH4 and CH4/H2 mixtures far better than GRI mechanism at higher pressures. To demonstrate the predictive capability of the model in reactive flow systems, the reduced mechanism was implemented in Star-CD/KINetics commercial code using a RANS turbulence model to simulate CH4/air premixed combustion in a backward facing step. The CFD model predictions of the stable species in the exhaust gas agree well with the GRI mechanism predictions in a chemical reactor network modeling by approximating the backward facing step with a series of perfectly-stirred reactor and plug-flow reactor.

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Elliott, L., D. B. Ingham, A. G. Kyne, N. S. Mera, M. Pourkashanian, and C. W. Wilson. "A Novel Approach to Mechanism Reduction Optimisation for Aviation Fuel/Air Reaction Mechanism Using a Genetic Algorithm." In ASME Turbo Expo 2004: Power for Land, Sea, and Air. ASMEDC, 2004. http://dx.doi.org/10.1115/gt2004-53053.

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This study presents the use of a genetic algorithm to produce a new reduced chemical kinetic reaction mechanism to simulate aviation fuel combustion under various operating conditions. The mechanism is used to predict the flame structure of a aviation fuel/O2/N2 flame in both spatially homogeneous and one-dimensional premixed combustion. Complex hydrocarbon fuels, such as aviation fuel, involve large numbers of reaction steps with many species. As all the reaction rate data is not well known, there is a high degree of uncertainty in the results obtained using these large detailed reaction mechanisms. In this study a genetic algorithm approach is employed for determining new reaction rate parameters for a reduced reaction mechanism for the combustion of aviation fuel/air mixtures. The genetic algorithm employed incorporates both perfectly stirred reactor and laminar premixed flame data in the inversion process, thus producing an efficient reaction mechanism. This study provides an optimised reduced aviation fuel/air reaction scheme whose performance in predicting experimental major species profiles and ignition delay times is not only an improvement on the starting reduced mechanism but also on the full mechanism.

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Mahto, Navin, Ayan Nath, and Ramsatish Kaluri. "Global Reaction Mechanism Optimization for CO Prediction With DARS and HEEDS." In ASME Turbo Expo 2020: Turbomachinery Technical Conference and Exposition. American Society of Mechanical Engineers, 2020. http://dx.doi.org/10.1115/gt2020-15030.

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Abstract Prediction of carbon monoxide (CO) emission is critical in gas turbine combustion. Compact yet accurate reaction mechanisms are required to predict CO with reasonable computing cost. This study uses SHERPA optimization algorithm to optimize the kinetic rate parameters of a 3-step methane-air global reaction mechanism for improved CO predictions. DARS is used as the chemical kinetics solver. Freely propagating laminar flame and constant pressure reactor solutions with GRI-Mech 3.0 reaction mechanism are used as references for optimization. Tradeoffs in the choice of solution techniques and solver settings for fast and accurate design runs are discussed in the paper. Optimization results and their interpretation for improving the design study is also presented. The optimal results show significant improvements in predictions compared to the baseline case. The workflow and best practices presented in this paper may be extended to optimize global reaction mechanisms for any given range of operating conditions.

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Li, S. C., and F. A. Williams. "Reaction Mechanisms for Methane Ignition." In ASME Turbo Expo 2000: Power for Land, Sea, and Air. American Society of Mechanical Engineers, 2000. http://dx.doi.org/10.1115/2000-gt-0145.

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To help understand how methane ignition occurs in gas turbines, dual-fuel diesel engines and other combustion devices, the present study addresses reaction mechanisms with the objective of predicting autoignition times for temperatures between 1000 K and 2000 K, pressures between 1 bar and 150 bar and equivalence ratio between 0.4 and 3. It extends our previous methane flame chemistry and refines earlier methane ignition work. In addition to a detailed mechanism, short mechanisms are presented that retain essential features of the detailed mechanism. The detailed mechanism consists of 127 elementary reactions among 31 species and results in 9 intermediate species being most important in autoignition, namely, CH3, OH, HO2, H2O2, CH2O, CHO, CH3O, H, O. Below 1300 K the last 3 of these are unimportant, but above 1400 K all are significant. To further simplify the computation, systematically reduced chemistry is developed, and an analytical solution for ignition delay times is obtained in the low-temperature range. For most fuels, a single Arrhenius fit for the ignition delay is adequate, but for hydrogen the temperature sensitivity becomes stronger at low temperatures. The present study predicts that, contrary to hydrogen, for methane the temperature sensitivity of the autoignition delay becomes stronger at high temperatures, above 1400 K, and weaker at low temperatures, below 1300 K. Predictions are in good agreement with shock-tube experiments. The results may be employed to estimate ignition delay times in practical combustors.

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Звіти організацій з теми "Mechanism of reaction"

Schulze, Roland K. Uranium-hydrogen reaction mechanism and numerical model. Office of Scientific and Technical Information (OSTI), April 2020. http://dx.doi.org/10.2172/1617331.

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Ziaul Huque. Mathematically Reduced Chemical Reaction Mechanism Using Neural Networks. Office of Scientific and Technical Information (OSTI), August 2007. http://dx.doi.org/10.2172/947008.

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Nelson Butuk. Mathematically Reduced Chemical Reaction Mechanism Using Neural Networks. Office of Scientific and Technical Information (OSTI), December 2005. http://dx.doi.org/10.2172/875887.

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Nelson Butuk. Mathematically Reduced Chemical Reaction Mechanism Using Neural Networks. Office of Scientific and Technical Information (OSTI), September 2006. http://dx.doi.org/10.2172/902508.

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Nelson Butuk. Mathematically Reduced Chemical Reaction Mechanism Using Neural Networks. Office of Scientific and Technical Information (OSTI), December 2004. http://dx.doi.org/10.2172/881862.

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Hartman, F. C. Rubisco Mechanism: Dissection of the Enolization Partial Reaction. Final Report. Office of Scientific and Technical Information (OSTI), June 2003. http://dx.doi.org/10.2172/824531.

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Rice, Betsy M., William Mattson, John Grosh, and S. F. Trevino. A Molecular Dynamics Study of Detonation. 2. The Reaction Mechanism. Fort Belvoir, VA: Defense Technical Information Center, March 1996. http://dx.doi.org/10.21236/ada305237.

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Longfellow, C. A. Reaction mechanism studies of unsaturated molecules using photofragment translational spectroscopy. Office of Scientific and Technical Information (OSTI), May 1996. http://dx.doi.org/10.2172/266645.

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Mignerey, A. C. [Reaction mechanism studies of heavy ion induced nuclear reactions]. Annual progress report, [January 1992--February 1993]. Office of Scientific and Technical Information (OSTI), February 1993. http://dx.doi.org/10.2172/10135206.

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McNicholas, Michael. On the mechanism of the Diels-Alder reaction--dimerization of trans-phenylbutadiene. Portland State University Library, January 2000. http://dx.doi.org/10.15760/etd.972.

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