Relevant bibliographies by topics / Hydrocarbons Chemical reactions

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  2. Dissertations / Theses
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  5. Conference papers

Academic literature on the topic 'Hydrocarbons Chemical reactions'

Author: Grafiati
Published: 4 June 2021
Last updated: 1 February 2022

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Journal articles on the topic "Hydrocarbons Chemical reactions"

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Novikova, Anna A., and Mikhail E. Soloviev. "QUANTUM CHEMICAL STUDY OF OXIDATION REACTIONS IN UNSATURATED HYDROCARBONS." IZVESTIYA VYSSHIKH UCHEBNYKH ZAVEDENIY KHIMIYA KHIMICHESKAYA TEKHNOLOGIYA 60, no. 7 (August 24, 2017): 14. http://dx.doi.org/10.6060/tcct.2017607.5516.

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In this article quantum-chemical calculations using DFT B3LYP/cc-pvdz method was used for the investigation of changes in thermodynamic functions of reactions of oxidation of unsaturated hydrocarbons such as heptane and heptadiene as low-molecular models of hydrocarbon residues of lipids. The effect of the position of the reaction center relative to the double bonds and conformations of double bonds on reactivity of the compounds in reactions of hydrogen abstraction by the hydroxyl radical, dioxygen accession and chain propagation were analyzed. By comparison of changes in thermodynamic functions of reactions it was shown that hydrocarbons with cis- conformations of double bonds are characterized with higher reactivity in reactions of hydrogen abstraction but peroxi-radicals of these conformers are more stable. The changes in thermodynamic functions of reaction of hydrogen abstraction for diene according to the calculation are smaller comparing with olefins. This is due to the difference in the stability of the radicals formed. The stability of hydrocarbon radicals of dienes in comparison with olefins is explained by their planar structure with electron density of unpaired electron delocalized between five carbon atoms. The emergence of such pentadienil-type radicals is the cause of a higher oxidation of dienes compared with olefins. The analysis of molecular structures of peroxi-radicals of dienes shows that after accepting dioxygen by hydrocarbon radical the isomerization takes place. According calculations it is preferable for the dioxygen molecule not to join with the central carbon atom from which the hydrogen atom has been abstracted but to attack the double bond joining with C2 carbon atom. During the isomerization the double bond moves to the center of the molecule forming thus the conjugated pair with the other double bond. Comparison of thermodynamic functions of reaction for cis- and trans- isomers shows that cis-trans isomerization is possible during the dioxygen accession to the hydrocarbon radical. These results are in good agreement with the experimental data published earlier.Forcitation:Novikova A.A., Soloviev M.E. Quantum chemical study of oxidation reactions in unsaturated hydrocarbons. Izv. Vyssh. Uchebn. Zaved. Khim. Khim. Tekhnol. 2017. V. 60. N 7. P. 14-20.
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Yue, Xiaoming, Yajun Wu, Shuangquan Zhang, Xiaoqin Yang, and Xianyong Wei. "Chemical Compositional Analysis of Catalytic Hydroconversion Products of Heishan Coal Liquefaction Residue." International Journal of Analytical Chemistry 2017 (2017): 1–6. http://dx.doi.org/10.1155/2017/4303596.

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Liquefaction residue of Heishan bituminous coal (HLR) was subject to two hydroconversion reactions under 5 MPa initial pressure of hydrogen at 300°C for 3 h, without catalyst and with acid supported catalyst (ASC), respectively. The reaction products were analyzed with gas chromatography/mass spectrometer (GC/MS). The results show that 222 organic compounds were detected totally in the products and they can be divided into alkanes, aromatic hydrocarbons (AHCs), phenols, ketones, ethers, and other species (OSs). The yield of hydroconversion over the ASC is much higher than that without catalyst. The most abundant products are aromatic hydrocarbons in the reaction products from both catalytic and noncatalytic reactions of HLR. The yield of aromatic hydrocarbons in the reaction product from hydroconversion with the ACS is considerably higher than that from hydroconversion without a catalyst.
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Kaiser, Ralf I., and Nadia Balucani. "Astrobiology – the final frontier in chemical reaction dynamics." International Journal of Astrobiology 1, no. 1 (January 2002): 15–23. http://dx.doi.org/10.1017/s1473550402001015.

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Crossed-beam experiments on the reactions of cyano CN(X2Σ+) and ethinyl C2H(X2Σ+) radicals with the unsaturated hydrocarbons acetylene, ethylene, methylacetylene allene and benzene have been carried out under single-collision conditions to investigate synthetic routes to form nitriles, polyynes and substituted allenes in hydrocarbon-rich atmospheres of planets and their moons. All reactions were found to proceed without an entrance barrier, to have exit barriers well below the energy of the reactant molecules and to be strongly exothermic. The predominant identification of the radical versus atomic hydrogen exchange channel makes these reactions compelling candidates for the formation of complex organic chemicals – precursors to biologically important amino acids – in Solar system environments and in the interstellar medium.
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Shin, Hyeon Ho, Yung Doug Suh, and Dong-Kwon Lim. "Recent Progress in Plasmonic Hybrid Photocatalysis for CO2 Photoreduction and C–C Coupling Reactions." Catalysts 11, no. 2 (January 22, 2021): 155. http://dx.doi.org/10.3390/catal11020155.

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Plasmonic hybrid nanostructures have been investigated as attractive heterogeneous photocatalysts that can utilize sunlight to produce valuable chemicals. In particular, the efficient photoconversion of CO2 into a stable hydrocarbon with sunlight can be a promising strategy to achieve a sustainable human life on Earth. The next step for hydrocarbons once obtained from CO2 is the carbon–carbon coupling reactions to produce a valuable chemical for energy storage or fine chemicals. For these purposes, plasmonic nanomaterials have been widely investigated as a visible-light-induced photocatalyst to achieve increased efficiency of photochemical reactions with sunlight. In this review, we discuss recent achievements involving plasmonic hybrid photocatalysts that have been investigated for CO and CO2 photoreductions to form multi-carbon products and for C–C coupling reactions, such as the Suzuki–Miyaura coupling reactions.
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KALDYGOZOV, Ye К., V. M. KAPUSTIN, G. M. IZTLEUOV, B. A. ABDIKERIMOV, and Ye S. TLEUBAEVA. "CATALYTIC REFORMING OF GASOLINE FRACTION OIL MIXTURES OF THE SOUTHERN REGION OF THE REPUBLIC OF KAZAKHSTAN." Neft i gaz 2, no. 116 (April 15, 2020): 100–108. http://dx.doi.org/10.37878/2708-0080/2020.006.

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This article discusses the results of a study of the process of catalytic reforming of straight-run gasoline obtained from a mixture of oil from a field located in the southern region of Kazakhstan. The individual and group hydrocarbon composition of the initial hydrotreated gasoline and reformate was studied in order to establish the degree of conversion of hydrocarbons at different stages of catalytic reforming. The qualitative characteristics of the catalysis of gasoline reforming obtained at different stages of the process allows us to establish the chemistry and reaction mechanism and the laws of the chemical degree of conversion of individual hydrocarbon groups during all stages of catalytic reforming. As a result of studying the process of catalytic reforming of straight-run gasoline fractions НЕФТЕХИМИЯ НЕФТЬ И ГАЗ 2020. 2 (116) 103 О 2 (85–180°С), a chemistry and a reaction mechanism are established that are based on the following reactions: dehydrocyclization of paraffin hydrocarbons, dehydrogenation and dehydroisomerization of naphthenic, isomerization of naphthenic and paraffin hydrocarbons. Comparison of the physicochemical properties and group hydrocarbon composition of the hydrogenate and reforming products shows that the amount of n-paraffin and naphthenic hydrocarbons after catalytic reforming is reduced by 3–4times than in the originalgasoline, and the concentration of aromatic hydrocarbons is significantly increased due to the cyclane dehydrogenation reaction and dehydrocyclization of normal paraffins. Set forth in article information on changing the group and individual hydrocarbon composition of gasoline in various stages of the catalytic reforming process, can serve as a basis for optimal control of technological process of catalytic reforming and is a priority in the production of highquality grades of motor fuel and petrochemical development in the processing of local oil and gas Republic of Kazakhstan.
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Frantsina, E. V., N. I. Krivtcova, and T. I. Babyi. "Thermodynamic Analysis of the Nitrogen-Containing Compounds Conversion in the Process of Diesel Fractions Hydrotreatment Based on Quantum Chemical Calculations." Oil and Gas Technologies 126, no. 1 (2020): 3–7. http://dx.doi.org/10.32935/1815-2600-2020-126-1-3-7.

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Based on quantum chemical calculations using the DFT density functional theory method (B3LYP theoretical approximation model, basis 3-21G), thermodynamic parameters of the nitrogen-containing compounds reactions in the diesel fractions hydrotreating process at a temperature of 400°C and a pressure of 2MPa were evaluated. The following groups of nitrogen-containing compounds: monoaromatic hydrocarbons position nitrogen atom in the ring, diaromatic hydrocarbons position nitrogen atom in the ring, monosubstituted diaromatic hydrocarbons with the position of the nitrogen atom in the ring, triaromatic hydrocarbons with the position of the nitrogen atom in the ring (acridine, carbazole), alkyl-substituted nitriles, aromatic nitriles, aromatic amines were identified. The probability of reactions was determined, a reaction scheme for the conversion of hydrocarbons was proposed, which can be used to develop a mathematical model of the diesel fractions hydrotreatment process taking into account the conversion of nitrogen-containing compounds.
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Li, Qian, B. S. Liu, P. J. Sarre, and A. S.-C. Cheung. "Laboratory astrochemistry: catalytic reactions of organic molecules over olivine-type silicates and SiC." Proceedings of the International Astronomical Union 13, S332 (March 2017): 320–25. http://dx.doi.org/10.1017/s1743921317006950.

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AbstractA series of catalytic reactions has been performed in our laboratory using olivine-type silicates (OTS) and SiC as catalysts for the conversion of carbon-containing molecules (such as acetylene, CO and methanol) to small organic molecules (C2H4, C3H3, CH3O) and also polycyclic aromatic hydrocarbons (PAHs). Experimentally, small-to-medium-sized gas-phase compounds such as PAHs, reaction intermediates and hydrocarbon compounds were detected in situ using the time-of-light mass-spectrometry technique. Solid deposition on the catalyst surface was examined by high-resolution transmission electron microscopy and thermo-gravimetric analysis techniques. Our laboratory results show that the conversion of acetylene to PAHs, the CO disproportionation reaction for producing CO2 and carbon deposition (graphitic and carbon nanostructures), and also the transformation of methanol to hydrocarbon compounds can easily be achieved with OTS as a catalyst. Furthermore, the conversion of acetylene to PAHs could also be achieved by SiC as the catalyst. It is proposed that these catalytic reactions mimic similar chemical processes in circumstellar envelopes (CSEs).
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Parikh, Harshal M., Harvey E. Jeffries, Ken G. Sexton, Deborah J. Luecken, Richard M. Kamens, and William Vizuete. "Evaluation of aromatic oxidation reactions in seven chemical mechanisms with an outdoor chamber." Environmental Chemistry 10, no. 3 (2013): 245. http://dx.doi.org/10.1071/en13039.

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Environmental context Regulatory air quality models used to develop strategies to reduce ozone and other pollutants must be able to accurately predict ozone produced from aromatic hydrocarbons. In urban areas, major sources of aromatic hydrocarbons are gasoline and diesel-powered vehicles. Our findings show that the representation of aromatic hydrocarbon chemistry in air quality models is an area of high uncertainty Abstract Simulations using seven chemical mechanisms are intercompared against O3, NOx and hydrocarbon data from photooxidation experiments conducted at the University of North Carolina outdoor smog chamber. The mechanisms include CB4–2002, CB05, CB05-TU, a CB05 variant with semi-explicit aromatic chemistry (CB05RMK), SAPRC07, CS07 and MCMv3.1. The experiments include aromatics, unsaturated dicarbonyls and volatile organic compound (VOC) mixtures representing a wide range of urban environments with relevant hydrocarbon species. In chamber simulations the sunlight is characterised using new solar radiation modelling software. A new heterogeneous chamber wall mechanism is also presented with revised chamber wall chemical processes. Simulations from all mechanisms, except MCMv3.1, show median peak O3 concentration relative errors of less than 25% for both aromatic and VOC mixture experiments. Although MCMv3.1 largely overpredicts peak O3 levels, it performs relatively better in predicting the peak NO2 concentration. For aromatic experiments, all mechanisms except CB4–2002, largely underpredict the NO–NO2 crossover time and over-predict both the absolute NO degradation slope and the slope of NO2 concentration rise. This suggests a major problem of a faster and earlier NO to NO2 oxidation rate across all the newer mechanisms. Results from individual aromatic and unsaturated dicarbonyl experiments illustrate the unique photooxidation chemistry and O3 production of several aromatic ring-opening products. The representation of these products as a single mechanism species in CB4–2002, CB05 and CB05-TU is not adequate to capture the O3 temporal profile. In summary, future updates to chemical mechanisms should focus on the chemistry of aromatic ring-opening products.
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Takahashi, Katsunobu, Ayako Ajima, Takayuki Yoshimoto, Masato Okada, Ayako Matsushima, Yutaka Tamaura, and Yuji Inada. "Chemical reactions by polyethylene glycol-modified enzymes in chlorinated hydrocarbons." Journal of Organic Chemistry 50, no. 18 (September 1985): 3414–15. http://dx.doi.org/10.1021/jo00218a036.

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Serovaiskii, Aleksandr, Elena Mukhina, Leonid Dubrovinsky, Aleksey Chernoutsan, Daniil Kudryavtsev, Catherine McCammon, Georgios Aprilis, et al. "Fate of Hydrocarbons in Iron-Bearing Mineral Environments during Subduction." Minerals 9, no. 11 (October 23, 2019): 651. http://dx.doi.org/10.3390/min9110651.

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Subducted sediments play a key role in the evolution of the continental crust and upper mantle. As part of the deep carbon cycle, hydrocarbons are accumulated in sediments of subduction zones and could eventually be transported with the slab below the crust, thus affecting processes in the deep Earth’s interior. However, the behavior of hydrocarbons during subduction is poorly understood. We experimentally investigated the chemical interaction of model hydrocarbon mixtures or natural oil with ferrous iron-bearing silicates and oxides (representing possible rock-forming materials) at pressure-temperature conditions of the Earth’s lower crust and upper mantle (up to 2000(±100) K and 10(±0.2) GPa), and characterized the run products using Raman and Mössbauer spectroscopies and X-ray diffraction. Our results demonstrate that complex hydrocarbons are stable on their own at thermobaric conditions corresponding to depths exceeding 50 km. We also found that chemical reactions between hydrocarbons and ferrous iron-bearing rocks during slab subduction lead to the formation of iron hydride and iron carbide. Iron hydride with relatively low melting temperature may form a liquid with negative buoyancy that could transport reduced iron and hydrogen to greater depths.
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Dissertations / Theses on the topic "Hydrocarbons Chemical reactions"

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Goto, Masashi. "Kinetics of atmospheric chemical reactions of fluorinated hydrocarbons." 京都大学 (Kyoto University), 2005. http://hdl.handle.net/2433/145179.

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Kyoto University (京都大学)
0048
新制・課程博士
博士(地球環境学)
甲第11759号
地環博第1号
新制||地環||1(附属図書館)
23402
UT51-2005-D508
京都大学大学院地球環境学舎地球環境学専攻
(主査)教授 川崎 昌博, 教授 田村 類, 助教授 川崎 三津夫
学位規則第4条第1項該当
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Lai, Chiu-Kin Steven. "Thermal reactions of aromatic hydrocarbons and m-cresol over calcium oxide." Thesis, Massachusetts Institute of Technology, 1986. http://hdl.handle.net/1721.1/15044.

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Thesis (Sc. D.)--Massachusetts Institute of Technology, Dept. of Chemical Engineering, 1986.
MICROFICHE COPY AVAILABLE IN ARCHIVES AND SCIENCE.
Bibliography: leaves 284-290.
by Chiu-Kin Steven Lai.
Sc.D.
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3

Lachance, Russell Philip. "Oxidation and hydrolysis reactions in supercritical water : chlorinated hydrocarbons and organosulfur compounds." Thesis, Massachusetts Institute of Technology, 1995. http://hdl.handle.net/1721.1/33533.

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Nishino, Noriko. "Mechanistic studies of atmospheric chemical reactions of hydroxyl radicals with aromatic hydrocarbons, including 2-ring polycyclic aromatic hydrocarbons, and terminal alkenes." Diss., UC access only, 2009. http://proquest.umi.com/pqdweb?index=94&did=1907248571&SrchMode=1&sid=1&Fmt=7&retrieveGroup=0&VType=PQD&VInst=PROD&RQT=309&VName=PQD&TS=1270251046&clientId=48051.

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Jamal, Adeel. "Ab Initio Quantum Chemical Studies on Neutral-Radical Reactions of Ethynyl (C2H) and Cyano (CN) with Unsaturated Hydrocarbons." FIU Digital Commons, 2012. http://digitalcommons.fiu.edu/etd/736.

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An Ab Initio/RRKM study of the reaction mechanism and product branching ratios of neutral-radical ethynyl (C2H) and cyano (CN) radical species with unsaturated hydrocarbons is performed. The reactions studied apply to cold conditions such as planetary atmospheres including Titan, the Interstellar Medium (ISM), icy bodies and molecular clouds. The reactions of C2H and CN additions to gaseous unsaturated hydrocarbons are an active area of study. NASA’s Cassini/Huygens mission found a high concentration of C2H and CN from photolysis of ethyne (C2H2) and hydrogen cyanide (HCN), respectively, in the organic haze layers of the atmosphere of Titan. The reactions involved in the atmospheric chemistry of Titan lead to a vast array of larger, more complex intermediates and products and may also serve as a chemical model of Earth’s primordial atmospheric conditions. The C2H and CN additions are rapid and exothermic, and often occur barrierlessly to various carbon sites of unsaturated hydrocarbons. The reaction mechanism is proposed on the basis of the resulting potential energy surface (PES) that includes all the possible intermediates and transition states that can occur, and all the products that lie on the surface. The B3LYP/6-311g(d,p) level of theory is employed to determine optimized electronic structures, moments of inertia, vibrational frequencies, and zero-point energy. They are followed by single point higher-level CCSD(T)/cc-vtz calculations, including extrapolations to complete basis sets (CBS) of the reactants and products. A microcanonical RRKM study predicts single-collision (zero-pressure limit) rate constants of all reaction paths on the potential energy surface, which is then used to compute the branching ratios of the products that result. These theoretical calculations are conducted either jointly or in parallel to experimental work to elucidate the chemical composition of Titan’s atmosphere, the ISM, and cold celestial bodies.
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Broeker, Jeffrey Lee. "Theoretical and experimental studies on oxidation and interactions of mono- and dithioethers and their derivatives." Diss., The University of Arizona, 1988. http://hdl.handle.net/10150/184506.

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The potential energy surface of naphtho (1,8-b,c) -1,5-dithiocin and its mono-, di-, tri-, and tetraoxides was analyzed by dynamic ¹H NMR spectroscopy, AM1 semiempirical calculations, and x-ray crystallography. The lowest energy conformers of these compounds in the solid state, the gas state, and in solution, as well as the energy barriers for the interconversion between their conformers are reported. The electronic structure of naphtho (1,8-b,c) -1,5-dithiocin was analyzed by the AM1 semiempirical method. An experimental method was developed to verify these calculations. Comparison of the relative intensities of the bands observed in the He I and He II photoelectron spectra of aromatic thioethers provides an effective means for assigning bands to ionizations from specific molecular orbitals. Such methodology confirmed the calculations which showed that naphtho (1,8-b,c) -1,5-dithiocin has a large sulfur-sulfur lone pair splitting of 1.6-2.0 eV. Dissolution of naphtho (1,8-b,c) -1,5-dithiocin-1-oxide in concentrated sulfuric acid produced the corresponding disulfide dication, which upon hydrolysis regenerated the sulfoxide. The mechanism of this reaction sequence was investigated using 2-monodeuterated naphtho (1,8-b,c) -1,5-dithiocin-1-oxide. This stereochemical probe showed that both the formation of the disulfide dication and its hydrolysis occurred with retention of stereochemistry at the sulfoxide sulfur. The molecular structure of naphtho (1,8-b,c) -1,5-dithiocin-1-oxide, determined by x-ray crystallographic methods, showed evidence of transannular interaction between the sulfur atoms. Vibronic analysis on naphtho (1,8-b,c) -1,5-dithiocin and naphtho (1,8-b,c) -1,5-dithiocin-1-oxide using the Hartree-Fock method with the STO-3G basis set showed no evidence of bond formation in naphtho (1,8-b,c) -1,5-dithiocin-1-oxide compared with naphtho (1,8-b,c) -1,5-dithiocin. Thus this transannular interaction in the sulfoxide must be due to electrostatic interaction and not incipent sulfurane formation. The mechanism of the photodecompositions of perester and aldehyde compounds with β substituted sulfur moieties was investigated. The photodecomposition of these compounds produced their corresponding alkenes without stereocontrol. These results suggest that the decompositions occur via a stepwise non-stereoselective mechanism. Flash photolysis of peresters β substituted with sulfonium salt groups was shown to produce thioether cation radicals, e.g., the 1,5-dithiocane cation radical. This demonstrated that the photodecomposition of β sulfonium salt peresters is potentially a powerful and novel method for making cation radicals.
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Mashino, Michio. "Photoinduced Chemical Reaction of Halogenated Hydrocarbons." 京都大学 (Kyoto University), 2004. http://hdl.handle.net/2433/147629.

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Zarif, Najafi Nooshin M. H. "A study of mechanochemical reactions of spin traps in hydrocarbon polymers." Thesis, Aston University, 1990. http://publications.aston.ac.uk/9762/.

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The identification and quantification of spin adducts and their reduction products (>NOH, >NOR) formed from nitroso compounds and nitrones in EPR and PP during spin trapping techniques have been examined. The nitroxyl yield and polymer bound nitroxyl percentage formed from these spin traps were found to be strongly dependent on the nature of spin trap and radical generator, processing temperature, and irradiation time. The nitroxyl yield and % bound nitroxyl of the spin traps improved significantly in the presence of Trigonox 101 and 2-0H benzophenone. The effect of these spin traps used as normal additive and their spin adducts in the form of EPR-masterbatch on the photo and thermal-oxidation of PP have been studied. Aliphatic nitroso compounds were found to have much better photo-antioxidant activity than nitrones and aromatic nitroso compounds, and their antioxidant activity improved appreciably in the presence of, a free radical generator, Trigonox 101, before and after extraction. The effect of heat, light and oxidising agent (meta-dichloro per benzoic acid) on the nitroxyl yield of nitroso tertiary butane in solution as a model study has been investigated and a cyclic regenerative process involving both chain breaking acceptor and chain breaking donor process has been proposed.
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Fox, Clayton D. L. "Modeling Simplified Reaction Mechanisms using Continuous Thermodynamics for Hydrocarbon Fuels." Thesis, Université d'Ottawa / University of Ottawa, 2018. http://hdl.handle.net/10393/37554.

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Commercial fuels are mixtures with large numbers of components. Continuous thermodynamics is a technique for modelling fuel mixtures using a probability density function rather than dealing with each discreet component. The mean and standard deviation of the distribution are then used to model the chemical reactions of the mixture. This thesis develops the necessary theory to apply the technique of continuous thermodynamics to the oxidation reactions of hydrocarbon fuels. The theory is applied to three simplified models of hydrocarbon oxidation: a global one-step reaction, a two-step reaction with CO as the intermediate product, and the four-step reaction of Müller et al. (1992), which contains a high- and a low-temperature branch. These are all greatly simplified models of the complex reaction kinetics of hydrocarbons, and in this thesis they are applied specifically to n-paraffin hydrocarbons in the range from n-heptane to n-hexadecane. The model is tested numerically using a simple constant pressure homogeneous ignition problem using Cantera and compared to simplified and detailed mechanisms for n-heptane. The continuous thermodynamics models are able not only to predict ignition delay times and the development of temperature and species concentrations with time, but also changes in the mixture composition as reaction proceeds as represented by the mean and standard deviation of the distribution function. Continuous thermodynamics is therefore shown to be a useful tool for reactions of multicomponent mixtures, and an alternative to the "surrogate fuel" approach often used at present.
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Al, Kazzaz Marwan. "Pyrolyse du chlorure de méthyle induite par le chlore : une nouvelle voie de valorisation du méthane." Vandoeuvre-les-Nancy, INPL, 1995. http://www.theses.fr/1995INPL024N.

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La conversion du méthane, principal constituant du gaz naturel, en produits valorisables et facilement transportables constitue un enjeu économique important, et un défi pour la recherche. Une étude théorique conduit à une nouvelle voie de conversion du méthane en chlorure de vinyle par chloro-pyrolyse du chlorure de méthyle. La réaction CH3Cl/Cl2 en phase gazeuse a été étudiée entre 500 et 1000°C. À basse température, on observe la réaction de chloration bien connue qui produit CH2Cl2. À haute température, on observe une nouvelle réaction: la chloro-pyrolyse qui produit principalement du chlorure de vinyle et de l'acétylène ; les autres produits sont CH2Cl2, C2H4, CH4 et C4H4. L'influence des paramètres, température, temps de passage, taux de chlore, taux de dilution, et l'addition d'oxygène, sur la réaction a été étudiée. Il ressort de cette étude que la température joue un rôle déterminant sur la répartition des produits de la réaction. Nos résultats sont interprétés au moyen d'un mécanisme radicalaire homogène qui permet de comprendre la réaction: à basse température la réaction est une réaction de chloration en chaines longues, alors qu'à haute température la réaction est en chaines courtes avec des réactions importantes de recombinaisons des radicaux. Ce travail peut conduire à une nouvelle voie de valorisation du gaz naturel par un procédé en deux étapes: une première étape de chloration du méthane classique, la deuxième étape convertit le chlorure de méthyle en chlorure de vinyle et acétylène par chloro-pyrolyse
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Books on the topic "Hydrocarbons Chemical reactions"

1

Shafer, Toby B. Evaluation of chemical reaction mechanisms for photochemical smog. Research Triangle Park, NC: U.S. Environmental Protection Agency, Atmospheric Sciences Research Laboratory, 1985.

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United States. National Aeronautics and Space Administration., ed. Automated simplification of full chemical mechanisms: Under cooperative agreement NCC3-534. [Washington, DC]: National Aeronautics and Space Administration, 1997.

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Characterization of the minimum energy paths for the ring closure reactions of C₄H₃ with acetylene. [Washington, DC: National Aeronautics and Space Administration, 1995.

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United States. National Aeronautics and Space Administration., ed. Characterization of the minimum energy paths for the ring closure reactions of C₄H₃ with acetylene. [Washington, DC: National Aeronautics and Space Administration, 1995.

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United States. National Aeronautics and Space Administration., ed. Characterization of the minimum energy paths for the ring closure reactions of C₄H₃ with acetylene. [Washington, DC: National Aeronautics and Space Administration, 1995.

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Team, ILEA Chemistry Project. Independent Learning Project for Advanced Chemistry. John Murray, 1989.

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Independent Learning Project for Advanced Chemistry. John Murray, 1989.

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Independent Learning Project for Advanced Chemistry. John Murray, 1989.

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Team, ILEA Chemistry Project. Independent Learning Project for Advanced Chemistry. John Murray, 1989.

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Independent Learning Project for Advanced Chemistry. John Murray, 1988.

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Book chapters on the topic "Hydrocarbons Chemical reactions"

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Sommer, J. "Reactivity of Hydrocarbons on Contact with the Solid Superacid: First Stage Antimony Pentafluoride Intercalated Graphite." In Chemical Reactions in Organic and Inorganic Constrained Systems, 411–19. Dordrecht: Springer Netherlands, 1986. http://dx.doi.org/10.1007/978-94-009-4582-1_30.

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Zetzsch, Cornelius, R. Koch, B. Bohn, R. Knispel, M. Siese, and F. Witte. "Adduct Formation of OH with Aromatics and Unsaturated Hydrocarbons and Consecutive Reactions with O2 and NOx to Regenerate OH." In Chemical Processes in Atmospheric Oxidation, 247–56. Berlin, Heidelberg: Springer Berlin Heidelberg, 1997. http://dx.doi.org/10.1007/978-3-642-59216-4_27.

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Dunning, Thom H., Lawrence B. Harding, Albert F. Wagner, George C. Schatz, and Joel M. Bowman. "Theoretical Characterization of Chemical Reactions of Importance in the Oxidation of Hydrocarbons: Reactions of Acetylene with Hydrogen and Oxygen Atoms." In Comparison of Ab Initio Quantum Chemistry with Experiment for Small Molecules, 67–94. Dordrecht: Springer Netherlands, 1985. http://dx.doi.org/10.1007/978-94-009-5474-8_4.

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Westbrook, C. K., W. J. Pitz, H. J. Curran, P. Gaffuri, and N. M. Marinov. "Chemical Kinetic Modelling of Hydrocarbon Ignition." In Gas Phase Chemical Reaction Systems, 279–90. Berlin, Heidelberg: Springer Berlin Heidelberg, 1996. http://dx.doi.org/10.1007/978-3-642-80299-7_22.

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Kotzias, D., M. Duane, B. Nicollin, and H. Schlitt. "Reaction of Monoterpene Hydrocarbons with O3, SO2 and NO2—Formation of Acidic Compounds." In Physico-Chemical Behaviour of Atmospheric Pollutants, 394–99. Dordrecht: Springer Netherlands, 1990. http://dx.doi.org/10.1007/978-94-009-0567-2_60.

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Doraiswamy, L. K. "Other Important (and Some Lesser Known) Strategies of Rate Enhancement." In Organic Synthesis Engineering. Oxford University Press, 2001. http://dx.doi.org/10.1093/oso/9780195096897.003.0035.

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The literature contains examples of several strategies of rate enhancement not covered in the previous chapters. Many of these are essentially strategies for individual reactions with little general appeal. On the other hand, a few are very important, and several others combine two or more strategies. Of these, photochemical and micellar enhancements are as important as the strategies considered earlier in this part. However, in photochemical enhancement, recent studies have shown that the basis of scale-up used so far is questionable (Cassano et al., 1995), and designs based on newer concepts are still in their infancy. In micellar catalysis, despite the advances made, there are few industrial applications. As a result, these are included in this chapter on other strategies. Hydrotropes and supercritical fluids, although “old” with respect to other uses, are emerging as strong contenders for rate enhancement and ease of processing. Hence these two strategies are considered at some length in this chapter. Also included are the use of microwaves and several combinatorial strategies such as PTC with electrochemical, enzymatic, or sonochemical techniques; the use of supercritical fluids in similar combinations; enzymatic reactions in micelles; and PTC reactions in supercritical fluids or membrane reactors. Interaction of light with a chemical species can initiate or enhance a chemical reaction. Reactions of this type are known as photochemical reactions. Of the many distinctive features of photochemistry, the following is particularly noteworthy: in thermal excitation processes, all three forms of energy, electronic, transational, and rotational, are raised to higher levels. In contrast, photoexcitation raises only the electronic energy level which leads to higher selectivity, as exemplified by the photochlorination of the methyl group of toluene without any ring chlorination. Further, photochemical reactions are ecologically clean and require much less aggressive methods than conventional syntheses. Examples of reactions initiated or enhanced by light are many, and a small number are in industrial use, particularly in the production of halogenated hydrocarbons, alkane sulfates, and fine organic chemicals, including vitamins and fragrances. But the potential is enormous.
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Varadarajan, Rajagopalan, and Abdul Majeeth Bathusha. "Non-Point Source Pollutants From Motor Vehicles." In Global Perspectives on Air Pollution Prevention and Control System Design, 227–38. IGI Global, 2019. http://dx.doi.org/10.4018/978-1-5225-7289-3.ch009.

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Motor vehicles emit gaseous pollutants from incomplete carbon reactions, unburned hydrocarbons, or other elements present in the fuel or air during combustion of fossil fuels. Atmospheric pollution is caused by multiple sources, making it a non-point source for the pollutants. The adverse effects of vehicular pollution are physical, chemical, and socio-economic in nature and are to be mitigated by the process of education, rules, and policies. A study has been done with the activated carbon made from Proposis cineria for mitigation.
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Calvert, Jack G., John J. Orlando, William R. Stockwell, and Timothy J. Wallington. "Mechanisms of Ozone Reactions in the Troposphere." In The Mechanisms of Reactions Influencing Atmospheric Ozone. Oxford University Press, 2015. http://dx.doi.org/10.1093/oso/9780190233020.003.0005.

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In Chapter I, we identified the origin of stratospheric ozone and its role in limiting the short wavelengths of sunlight reaching the Earth. We also saw the importance of trace impurities of NOx and hydrocarbons in the development of tropospheric ozone. In this chapter, we review and evaluate the chemical reactions of ozone that create the important hydroxyl (HO) radical. It is the photodecomposition of tropospheric ozone that is the major source of the important HO radical, and it is the HO radical that initiates the destruction of most of the reactive trace gases that are emitted into the atmosphere. Ozone also serves as a major reactant for removal of the alkenes and other reactive unsaturated compounds, and, in this chapter, we review and evaluate the rate coefficients and mechanisms of these reactions and the expected products that result from them. The reactions that generate oxygen atoms in their first excited electronic state, O(1D) atoms, and ultimately HO radicals within the atmosphere are initiated through ozone photodecomposition: . . . O3 (X1A1) + hν → O(1D) + O2(a1Δg) (I) . . . . . . → O(1D) + O2(X3Σ–g) (II) . . . A fraction of the O(1D) atoms formed in the reactions (I) and (II) react with water molecules to generate HO radicals in reaction (1) and a larger fraction are deactivated by collisions with N2 and O2 molecules to form ground state O(3P) atoms in reaction (2): . . . O(1D) + H2O → HO + HO (1) . . . . . . O(1D) + M (N2, O2) → O(3P) + M (N2, O2) (2) . . . The competition between H2O and other air molecules (N2, O2) for reaction with O(1D) atoms results in HO generation being dependent on relative humidity. Rate coefficients for reaction of O(1D) with H2O, N2, and O2 at 298 K (in units of 10−10 cm3 molecule−1 s−1) recommended by the International Union of Pure and Applied Chemistry (IUPAC) panel are 2.14, 0.31, and 0.40, respectively (Atkinson et al., 2004). To better understand the factors that control HO formation, we will review ozone photochemistry, its cross sections, quantum yields of its major photodecomposition modes, and its photolysis frequencies under varied atmospheric conditions.
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Margarita Hernandez-Baez, Diana, Alastair Reid, Antonin Chapoy, Bahman Tohidi, Roda Bounaceur, and François Montel. "Reactive Transport and Its Implications on Heavy Oil HTGC Analysis. A Coupled Thermo-Hydro-Chemical (THC) Multiphysics Modelling Approach." In Recent Advances in Gas Chromatography [Working Title]. IntechOpen, 2021. http://dx.doi.org/10.5772/intechopen.98614.

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This chapter provides an insight into the reactive transport in a capillary column which heavy-oil hydrocarbons undergo when analysed by high temperature gas chromatography (HTGC), and their implications on characterisation outcomes, namely thermal cracking of the injected sample; and incomplete or non-elution of heavy components from the column, by using a coupled Thermo-Hydro-Chemical (THC) multiphysics modelling approach. For this purpose, a computational coupled THC, multicomponent, multi-physics model is developed, accounting for: multiphase equilibrium using an in-house, extended thermodynamics distribution factors dataset, up to nC98H198; transport and fluid flow in COMSOL and MATLAB; and chemical reactions using kinetics and mechanisms of the thermal cracking, in CHEMKIN. The determination of the former extended dataset is presented using two complementary HTGC modes: i) High-Efficiency mode, with a long column operated at low flow rate; and ii) true SimDist mode, with a short column operated at high flow rate and elution up to nC100H202.
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Enoki, Toshiaki, Morinobu Endo, and Masatsugu Suzuki. "Introduction." In Graphite Intercalation Compounds and Applications. Oxford University Press, 2003. http://dx.doi.org/10.1093/oso/9780195128277.003.0003.

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There are two important features in the structure and electronic properties of graphite: a two-dimensional (2D) layered structure and an amphoteric feature (Kelly, 1981). The basic unit of graphite, called graphene is an extreme state of condensed aromatic hydrocarbons with an infinite in-plane dimension, in which an infinite number of benzene hexagon rings are condensed to form a rigid planar sheet, as shown in Figure 1.1. In a graphene sheet, π-electrons form a 2D extended electronic structure. The top of the HOMO (highest occupied molecular orbital) level featured by the bonding π-band touches the bottom of the LUMO (lowest unoccupied molecular orbital) level featured by the π*-antibonding band at the Fermi energy EF, the zero-gap semiconductor state being stabilized as shown in Figure 1.2a. The AB stacking of graphene sheets gives graphite, as shown in Figure 1.3, in which the weak inter-sheet interaction modifies the electronic structure into a semimetallic one having a quasi-2D nature, as shown in Figure 1.2b. Graphite thus features a 2D system from both structural and electronic aspects. The amphoteric feature is characterized by the fact that graphite works not only as an oxidizer but also as a reducer in chemical reactions. This characteristic stems from the zero-gap-semiconductor-type or semimetallic electronic structure, in which the ionization potential and the electron affinity have the same value of 4.6 eV (Kelly, 1981). Here, the ionization potential is defined as the energy required when we take one electron from the top of the bonding π-band to the vacuum level, while the electron affinity is defined as the energy produced by taking an electron from the vacuum level to the bottom of the anti-bonding π*-band. The amphoteric character gives graphite (or graphene) a unique property in the charge transfer reaction with a variety of materials: namely, not only an electron donor but also an electron acceptor gives charge transfer complexes with graphite, as shown in the following reactions: . . .xC + D → D+ C+x. . . . . .(1.1). . . . . .xC + A → C+x A−. . . . . .(1.2). . . where C, D, and A are graphite, donor, and acceptor, respectively.
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Conference papers on the topic "Hydrocarbons Chemical reactions"

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Fridriksson, Helgi S., Bengt Sunde´n, Jinliang Yuan, and Martin Andersson. "Study on Catalytic Reactions in Solid Oxide Fuel Cells With Comparison to Gas Phase Reactions in Internal Combustion Engines." In ASME 2010 8th International Conference on Fuel Cell Science, Engineering and Technology. ASMEDC, 2010. http://dx.doi.org/10.1115/fuelcell2010-33276.

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Solid oxide fuel cells (SOFCs) have the attractive feature to be able to make use of hydrocarbon fuels in their operation by reforming the fuel into pure hydrogen, either internally or externally. This can open up for a smoother transition from the existing hydro-carbon economy toward a more renewable hydrogen economy. Since both SOFCs and internal combustion (IC) engines can make use of hydrocarbon fuels, it is of interest to examine the major differences in their utilization of the hydrocarbons and investigate how this type of fuel contributes to the power output of the respective systems. Thereby, various advantages and disadvantages of their reactions are raised. It was shown that even though there are fundamental differences between SOFCs and IC engines, both types face similar problems in their designs. These problems mostly include material design and operation management, but even problems related to the chemical reactions, e.g., carbon deposition for SOFCs and pollutant formation for IC engines.
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McGlashan, Niall R., Peter R. N. Childs, Andrew L. Heyes, and Andrew J. Marquis. "Producing Hydrogen and Power Using Chemical Looping Combustion and Water-Gas Shift." In ASME Turbo Expo 2009: Power for Land, Sea, and Air. ASMEDC, 2009. http://dx.doi.org/10.1115/gt2009-59492.

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A cycle capable of generating both hydrogen and power with ‘inherent’ carbon capture is proposed and evaluated. The cycle uses chemical looping combustion (CLC) to perform the primary energy release from a hydrocarbon, producing an exhaust of CO. This CO is mixed with steam and converted to H2 and CO2 using the water-gas shift reaction (WGSR). Chemical looping uses two reactions with a re-circulating oxygen carrier to oxidise hydrocarbons. The resulting oxidation and reduction stages are preformed in separate reactors — the oxidiser and reducer respectively, and this partitioning facilitates CO2 capture. In addition, by careful selection of the oxygen carrier, the equilibrium temperature of both redox reactions can be reduced to values below the current industry standard metallurgical limit for gas turbines. This means that the irreversibility associated with the combustion process can be reduced significantly, leading to a system of enhanced overall efficiency. The choice of oxygen carrier also affects the ratio of CO vs. CO2 in the reducer’s flue gas, with some metal oxide reduction reactions generating almost pure CO. This last feature is desirable if the maximum H2 production is to be achieved using the WGSR reaction. Process flow diagrams of one possible embodiment using a zinc based oxygen carrier are presented. To generate power, the chemical looping system is operated as part of a gas turbine cycle, combined with a bottoming steam cycle to maximise efficiency. The WGSR supplies heat to the bottoming steam cycle, as well as helping to raise the steam necessary to complete the reaction. A mass and energy balance of the chemical looping system, the WGSR reactor, steam bottoming cycle and balance of plant, is presented and discussed. The results of this analysis show that the overall efficiency of the complete cycle is dependant on the operating pressure in the oxidiser, and under optimum conditions, exceeds 75%.
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Tong, Timothy W., Mohsen M. Abou-Ellail, and Yuan Li. "Heat and Mass Transfer From Platinum-Coated Cylinders in Axisymmetric Hydrogen-Air Boundary Layers." In ASME 2008 Heat Transfer Summer Conference collocated with the Fluids Engineering, Energy Sustainability, and 3rd Energy Nanotechnology Conferences. ASMEDC, 2008. http://dx.doi.org/10.1115/ht2008-56255.

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Catalytic combustion of hydrogen-air mixtures involves the adsorption of the fuel and oxidant into a platinum surface, chemical reactions of the adsorbed species and the desorption of the resulting products. Re-adsorption of some produced gases is also possible. The catalytic reactions can be beneficial in porous burners that use low equivalence ratios. In this case the porous burner flame can be stabilized at low temperatures to prevent any substantial gas emissions, such as nitric oxide. The present paper is concerned with the numerical computation of heat transfer and chemical reactions in flowing hydrogen-air mixtures axisymmetrically around a platinum-coated thin cylinder. Chemical reactions are included in the gas phase and in the solid platinum surface. In the gas phase 8 species are involved in 24 elementary reactions. On the platinum hot surface, additional surface species are included that are involved in 14 additional surface chemical reactions. The platinum surface temperature is fixed, while the properties of the reacting flow are computed. The flow configuration investigated here is the parallel boundary layer reacting flow over a cylinder. Finite-volume equations are obtained by formal integration over control volumes surrounding each grid node. Up-wind differencing is used to ensure that the influence coefficients are always positive to reflect the physical effect of neighboring nodes on a typical central node. The finite-volume equations are solved iteratively for the reacting gas flow properties. On the platinum surface, surface species balance equations, under steady-state conditions, are solved numerically by an under-relaxed linear algorithm. A non-uniform computational grid is used, concentrating most of the nodes near the catalytic surface. Surface temperatures, 1150 K and 1300 K, caused fast reactions on the catalytic surface, with very slow chemical reactions in the flowing gas. These slow reactions produce mainly intermediate hydrocarbons and unstable species. The computational results for the chemical reaction boundary layer thickness and mass transfer at the gas-surface interface are correlated by non-dimensional relations, taking the Reynolds number as the independent variable. Chemical kinetic relations for the reaction rate are obtained which are dependant on reactants concentrations and surface temperature.
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McGlashan, Niall R., Andrew L. Heyes, and Andrew J. Marquis. "Carbon Capture and Reduced Irreversibility Combustion Using Chemical Looping." In ASME Turbo Expo 2007: Power for Land, Sea, and Air. ASMEDC, 2007. http://dx.doi.org/10.1115/gt2007-28116.

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Power generation traditionally depends on combustion to ‘release’ the energy contained in fuels. Combustion is, however, an irreversible process and typically accounts for a quarter to a third of the lost work generation in power producing systems. The source of this irreversibility is the large departure from chemical equilibrium that occurs during the combustion of hydrocarbons. Chemical looping combustion (CLC) is a technology initially proposed as a means to reduce the lost work generation in combustion equipment. However, renewed interest has been shown in the technology since it also facilitates carbon capture. CLC works by replacing conventional “oxy-fuel” combustion with a two-step process. In the first, a suitable oxygen carrier (typically a metal) is oxidised using air. This results in an oxygen depleted air stream and a stream of metal oxide. The latter is then reduced in the second reaction step using a hydrocarbon fuel. The products of this second step are a stream of reduced metal, which is returned to the oxidation reaction, and a stream of CO2 and H2O that can be separated easily. The thermodynamic benefits of CLC stem from the fact that the oxygen carrier is recirculated and can thus be chosen with a reasonable degree of freedom. This enables the chemistry to be optimised to reduce the lost work generation in the two reactors – the reactions can then be operated much closer to chemical equilibrium. It is widely accepted in the literature that a key issue in CLC is identifying the most effective oxygen carrier. However, most previous work appears to consider systems in which a solid phase metallic oxygen carrier is recirculated between two fluidised bed reactors. In the current paper, we explore the possibility of using liquid or gas phase reactions in the two reaction steps since it is hypothesised that these might be compatible with a wider range of fuels including coal. The paper, however, starts by reviewing the existing literature on CLC and the basic thermodynamics of a conceptual CLC power plant. The thermodynamic analysis is extended to include a general method for calculating the lost work generation in a given chemical reactor. Finally, this method is applied to the oxidation reaction of a proposed CLC reaction scheme.
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de la Rosa Blanco, Elena, Jay Peck, Richard C. Miake-Lye, Frank B. Hills, Ezra C. Wood, Scott C. Herndon, Kurt D. Annen, Paul E. Yelvington, and Timothy Leach. "Minimizing Sampling Loss in Trace Gas Emission Measurements for Aircraft Engines by Using a Chemical Quick-Quench Probe." In ASME Turbo Expo 2010: Power for Land, Sea, and Air. ASMEDC, 2010. http://dx.doi.org/10.1115/gt2010-22195.

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This paper describes the development and testing of a gas sampling probe that quenches chemical reactions by using supersonic expansion and helium dilution. Gas sampling probes are required for accurate measurement of exhaust emissions species, which is critical to determine the performance of an aircraft engine. The probe was designed through rounds of computational modeling and laboratory testing, and was subsequently manufactured and then tested at the University of Tennessee Space Institute (UTSI) behind a General Electric J85 turbojet engine at different power settings: idle, maximum military and afterburning. The experimental test results demonstrated that the Chemical Quick-Quench (CQQ) probe suppressed the oxidation of carbon monoxide (CO) inside the probe system and preserved more CO at afterburning conditions. In addition, the CQQ probe prevented hydrocarbons from being partially-oxidized to form CO at idle powers, and measured higher hydrocarbons and lower CO emission compared to a conventional probe at that low power condition. The CQQ probe also suppressed nitrogen dioxide (NO2) to nitric oxide (NO) conversion through all engine power settings. These data strongly support the conclusion that the CQQ probe is able to quench unwanted chemical reactions inside the probe for all engine power levels.
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Lysaght, Andrew C., and Wilson K. S. Chiu. "Coupled Reactor-Scale and Surface Chemistry Model for Chemical Vapor Deposition of Carbon Nanotubes." In ASME 2007 International Mechanical Engineering Congress and Exposition. ASMEDC, 2007. http://dx.doi.org/10.1115/imece2007-41413.

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Carbon vapor deposition (CVD) of carbon nanotubes (CNTs) has been modeled with a coupled gas-phase and surface chemistry model. The gas-phase flow model consisting of coupled conservation of mass, energy, and momentum equations was developed to describe the fluid flow of hydrocarbons and hydrogen as they undergo heating and chemical reactions in a horizontal tube-flow CVD reactor. The model outputs steady state velocity, temperature, and concentration fields for each species involved in the reaction mechanism. The fully coupled surface chemistry model, applied as a variable multidirectional flux boundary condition to the mass balance equation, determines steady-state surface coverage of each chemical species as well as the rate of growth of CNTs as a function of gas phase thermal and chemical conditions. The results of the modeling effort demonstrate a dependence on thermal conditions of optimal inlet molar ratios for efficient CNT production as well as the large effect specification of active sites can have on calculated deposition rates.
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Foster, T. J., and C. W. Wilson. "Detailed Chemical Modelling Predictions of Emissions From a Reheated Gas Turbine Engine With Application to Future Supersonic Aircraft." In ASME 1997 International Gas Turbine and Aeroengine Congress and Exhibition. American Society of Mechanical Engineers, 1997. http://dx.doi.org/10.1115/97-gt-370.

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The exhaust plumes of modern gas turbine engines are of great concern due to the emission of atmospheric pollutants, such as carbon monoxide, unburnt hydrocarbons and oxides of nitrogen (NOx) and visibility caused by the presence of black carbonaceous smoke and nitrogen dioxide (NO2) giving rise to a new plume visibility phenomena of “yellow smoke”. A detailed hydrocarbon oxidation and NOx scheme was used to simulate chemical reactions occurring through the gas turbine engine and near-field plume. In addition limited experimental measurements have been made directly behind a reheated gas turbine engine to measure gaseous emissions and to quantify the rate of conversion of nitric oxide to nitrogen dioxide. Two experimental methods were employed to measure emissions; the first a conventional probe technique, the second a non-intrusive method. Results show a fair agreement between experimental data and predicted emissions, showing the maximum conversion of NO to NO2 at low reheat fuel flowrates. These detailed results can be used as an input to atmospheric modelling codes.
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Braun-Unkhoff, Marina, Nadezhda Slavinskaya, and Manfred Aigner. "A Detailed and Reduced Reaction Mechanism of Biomass-Based Syngas Fuels." In ASME Turbo Expo 2009: Power for Land, Sea, and Air. ASMEDC, 2009. http://dx.doi.org/10.1115/gt2009-60214.

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In the present work, the elaboration of a reduced kinetic reaction mechanism is described which predicts reliably fundamental characteristic combustion properties of two biogenic gas mixtures consisting mainly of hydrogen, methane, and carbon monoxide, with small amounts of higher hydrocarbons (ethane and propane), in different proportions. From the in-house detailed chemical kinetic reaction mechanism with about 55 species and 460 reactions, a reduced kinetic reaction mechanism was constructed consisting of 27 species and 130 reactions. Their predictive capability concerning laminar flame speed (measured at T0 = 323 K, 373 K and 453 K, at p = 1 bar, 3 bar, and 6 bar for equivalence ratios φ between 0.6 and 2.2) and auto ignition data (measured in a shock tube between 1035 and 1365 K at pressures around 16 bar for φ = 0.5 and 1.0) are discussed in detail. Good agreement was found between experimental and calculated values within the investigated parameter range.
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Scenna, Richard, and Ashwani K. Gupta. "Soot Formation Reaction Effect in Modeling Thermal Partial Oxidation of Jet-A." In ASME 2014 Power Conference. American Society of Mechanical Engineers, 2014. http://dx.doi.org/10.1115/power2014-32252.

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The results obtained from the modeling of thermal partial oxidation of kerosene based Jet-A fuel are presented using one dimensional chemical modeling. Two detailed kinetic models for alkenes chemistry ranging between C8 to C16 were evaluated and compared against experimental data of thermal partial oxidation of Jet-A fuel. The key difference between these two kinetic models was the inclusion of model for soot formation reactions. Chemical modeling was performed using dodecane to represent Jet-A fuel. The results showed that the model with soot reactions was significantly more accurate in predicting reformate products from Jet-A. In particular, the formation of carbon monoxide, methane and acetylene closely followed the experimental data with the model that included soot formation reactions. The results revealed that the soot formation reactions promoted the smaller hydrocarbons to decompose via the alternate kinetic pathways and from additional radical formation. The results also reveal that the inclusions of soot formation reactions are critical in the modeling of thermal partial oxidation of fuels for fuel reforming.
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Khairallah, H. A., and U. O. Koylu. "Combustion Simulation of Hydrogen-Fuelled Diesel Engines Using Detailed Chemical Kinetics." In ASME 2013 International Mechanical Engineering Congress and Exposition. American Society of Mechanical Engineers, 2013. http://dx.doi.org/10.1115/imece2013-65194.

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During the past decade, considerable effort has been made to introduce alternative energy sources for use in conventional diesel and gasoline engines. Many researchers have attempted to use hydrogen as a fuel in the diesel engine due to its ability to reduce pollutant emissions, such as carbon monoxide and unburned hydrocarbons. With the rapid increase in computational capabilities, 3D computational fluid dynamics CFD codes become essential tools for practical design, control and optimization of hydrogen engines. In the present study, detailed chemical kinetic reactions with twenty steps of hydrogen oxidation with additional nitrogen oxidation reactions were coupled with AVL FIRE® code to study combustion processes in a diesel engine using hydrogen as the fuel. Moreover, a spark ignition model built by C++ program was incorporated into the AVL FIRE® software to simulate the hydrogen ignition behavior. The model was validated by the experimental results and employed to examine important parameters that have significant effects on the engine performance. The simulation results show that the variations of peak in-cylinder pressure, heat release rate, gas cylinder temperature, ignition delay, combustion duration, and NO emissions reasonably agree with the experimental findings. The exhaust gas recirculation (EGR) was also employed at different levels in the engine model. It was found that both peak cylinder pressure and gas cylinder temperature decrease as EGR level increases due to dilution effect. The computations are consistent with the hypothesis that gas cylinder temperature decreases with increasing EGR level and that the decrease in gas cylinder temperature results in the reduction in NO emissions.
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