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Artykuły w czasopismach na temat "Decomposition pathway"

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Lahankar, Sridhar A., Steven D. Chambreau, Dave Townsend, Frank Suits, John Farnum, Xiubin Zhang, Joel M. Bowman i Arthur G. Suits. "The roaming atom pathway in formaldehyde decomposition". Journal of Chemical Physics 125, nr 4 (28.07.2006): 044303. http://dx.doi.org/10.1063/1.2202241.

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Tawabini, Bassam S., Ole John Nielsen i Theis I. Sølling. "Theoretical study of hydroxyl radical (OH˙) induced decomposition of tert-butyl methyl ether (MTBE)". Environmental Science: Processes & Impacts 22, nr 4 (2020): 1037–44. http://dx.doi.org/10.1039/c9em00588a.

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We have characterized the various pathways for OH radical (OH˙) induced decomposition of tert-butyl methyl ether (MTBE) and found an oxidative pathway that leads to complete degradation under the prerequisite that OH radicals are present in excess.
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CHEN, ZE-QIN, i YING XUE. "MECHANISMS FOR THE DECOMPOSITION OF HYDROXYL-RADICAL-INDUCED CYTOSINE HYDROPEROXIDES: A COMPUTATIONAL STUDY". Journal of Theoretical and Computational Chemistry 12, nr 04 (czerwiec 2013): 1350027. http://dx.doi.org/10.1142/s0219633613500272.

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Hydroxyl-radical-induced damage to cytosine leads to a multitude of base modifications, which contribute to the natural processes of aging, mutagenesis and carcinogenesis. The stable products resulting from the main hydroxyl-radical-induced cytosine hydroperoxide, 5-hydroxy-6-hydroperoxyl-5,6-dihydrocytosine (5-OH-6-OOH-DHC), have been mapped out in the present work for the first time using ab initio calculations. Optimized geometries of all stationary structures in the gas phase were determined at the MP2 and B3LYP using the 6-31G(d) basis set and at the B3LYP/6-311++G(d,p) levels of theory. Energies were also determined at the G3MP2 level of theory. Meanwhile, full optimization of all stationary points were also performed in aqueous solution at the B3LYP/CPCM/6-31G(d) level of theory to evaluate the solvent effect. Three distinct possible pathways, pathways A–C, were evaluated. For pathway C, four channels, channels D–G, were characterized in turn. In each pathway, both the direct and the water-mediated processes were considered. The calculated results clearly manifest that (i) pathway C is kinetically favored over pathways A and B and is the most energetically feasible decomposition process of 5-OH-6-OOH-DHC; (ii) for pathway C, channels D, E and G are energetically feasible mechanisms and 6,7-dihydroxy-[1,3,5]triazepane-2,4-dione, 1-carbamoyl-2-oxo-4,5-dihydroxyimidazolidine, and biuret therefore are predicted to be the kinetically favored decomposition products of 5-OH-6-OOH-DHC; (iii) channel G may be kinetically favored over channels D and E and have the highest possibility to occur; (iv) the thermal decomposition of 5-OH-6-OOH-DHC can be significantly promoted by the presence of one explicit water molecule. Apart from characterizing the experimental products well, the main striking result of the present DFT computational study is the identification of a new theoretical optimum decomposition product, i.e. 6,7-dihydroxy-[1,3,5]triazepane-2,4-dione. The data and insights presented here have elucidated the chemical properties of 5-OH-6-OOH-DHC in free radical reactions and should facilitate to assess their mutagenic features.
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Ip, Kuhn, Caroline Colijn i Desmond S. Lun. "Analysis of complex metabolic behavior through pathway decomposition". BMC Systems Biology 5, nr 1 (2011): 91. http://dx.doi.org/10.1186/1752-0509-5-91.

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Lisovskaya, Alexandra G., Irina P. Edimecheva i Oleg I. Shadyro. "A Novel Pathway of Photoinduced Decomposition of Sphingolipids". Photochemistry and Photobiology 88, nr 4 (24.04.2012): 899–903. http://dx.doi.org/10.1111/j.1751-1097.2012.01148.x.

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Brown, Trevor M., Christopher J. Cooksey, Alan T. Dronsfield i Julia H. Fowler. "Pyridines from allyl cobaloximes: a new decomposition pathway". Inorganica Chimica Acta 288, nr 1 (maj 1999): 112–17. http://dx.doi.org/10.1016/s0020-1693(99)00047-x.

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Matsumiya, Yasuo, i Kazuo Nakajima. "Temperature dependence of decomposition pathway of dimethylaluminum hydride". Journal of Crystal Growth 181, nr 4 (listopad 1997): 437–40. http://dx.doi.org/10.1016/s0022-0248(97)00390-4.

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Chen, Li, Boya Zhang i Xingwen Li. "Decomposition pathway and kinetic analysis of perfluoroketone C5F10O". Journal of Physics D: Applied Physics 53, nr 41 (21.07.2020): 415502. http://dx.doi.org/10.1088/1361-6463/ab98c6.

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Tayum, Nabam, Nand Kishor Gour, Arumugam Murugan i Bhupesh Kumar Mishra. "Tailoring the Mechanistic Pathways and Kinetics of Decomposition of CH3CH2C(O)OCH2CH2O Radical: A DFT Study". Asian Journal of Chemistry 35, nr 6 (2023): 1423–28. http://dx.doi.org/10.14233/ajchem.2023.27810.

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The potential energy surface (PES) of the oxidative pathways and unimolecular decomposition of CH3CH2C(O)OCH2CH2O radical formed from ethyl propionate has been investigated in details using ab initio density functional method. In present study, it is revealed that five major decomposition pathways with their kinetic and thermodynamics parameters. The geometries of reactants, transition states and product radicals were optimized using the model DFT method M06-2X along with the 6-31+G(d,p) basis set. The mechanistic, kinetic and thermochemical analysis was carried out at the M06-2X/aug-cc-pVTZ//M06-2X/6-311++G(d,p) level. Based on present results, it can be concluded that the oxidative pathway is the most significant for decomposition of CH3CH2C(O)OCH2CH2O radical. The rate coefficients for each reaction channels were determined in a wide range of temperature 250-450 K.
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Bouallagui, A., A. Zanchet, M. Mogren Al Mogren, L. Bañares i A. García-Vela. "A High-level Ab Initio Study of the Destruction of Methanimine under UV Radiation". Astrophysical Journal 956, nr 1 (1.10.2023): 22. http://dx.doi.org/10.3847/1538-4357/acf311.

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Abstract The photodecomposition of methanimine (CH2NH) in the interstellar medium through several possible pathways is investigated by means of high-level multireference configuration interaction ab initio calculations. Among these pathways are photodissociation pathways involving hydrogen-atom elimination from both the CH2 and NH groups, and fragmentation into CH2 and NH. Potential-energy curves for the ground and several excited electronic states, as well as nonadiabatic couplings between them, are calculated. Possible dissociation mechanisms are discussed for the different pathways. It is found that the minimum excitation energy required for methanimine dissociation is above 7 eV. By using a two-dimensional representation of methanimine, CH2NH → CHNH2 isomerization is explored as an additional methanimine decomposition pathway. Hydrogen-atom elimination from the CH2 group is also investigated along the isomerization pathway. The results show that the isomerization proceeds by overcoming a transition state that in the first two excited states would require excitation energies similar to or somewhat lower than the typical minimum energies needed for breaking the molecule through the fragmentation pathways. Therefore, CH2NH → CHNH2 isomerization can effectively contribute to methanimine decomposition, competing efficiently with the photodissociation pathways. The radiation content present in the interstellar medium makes possible the occurrence of all the pathways studied.
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Rozprawy doktorskie na temat "Decomposition pathway"

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McSwiney, Michael L. "The thermal decomposition of calcium copper acetate hexahydrate : a study of the overall pathway and the kinetics and mechanism of the dehydration /". The Ohio State University, 1997. http://rave.ohiolink.edu/etdc/view?acc_num=osu1487948440825499.

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Zhang, Yirui S. M. Massachusetts Institute of Technology. "Understanding the pathway and mechanism of electrolyte decomposition on metal oxide surfaces in Li-ion batteries by in situ Fourier Transform Infrared Spectroscopy". Thesis, Massachusetts Institute of Technology, 2019. https://hdl.handle.net/1721.1/122227.

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Thesis: S.M., Massachusetts Institute of Technology, Department of Mechanical Engineering, 2019
Cataloged from PDF version of thesis.
Includes bibliographical references (pages 69-75).
Understanding (electro)chemical reactions at the electrode-electrolyte interface (EEI) is crucial to promote the cycle life of lithium-ion batteries. In situ studies of EEI can provide new insights into reaction intermediates and soluble species not accessible by ex situ characterization of electrode surfaces. In this study, we developed an in situ Fourier Transform infrared spectroscopy (FTIR) method to investigate the (electro)chemical reactions at the interface between the electrolyte and composite positive electrode surface during charging. While ethyl methyl carbonate (EMC) and ethylene carbonate (EC) were stable against (electro)chemical oxidation on Pt up to 4.8 VL, dehydrogenation of both carbonates on the surface of LiNio.8Cooa.Mno.l02 (NMC81 1) electrodes was revealed by in situ FTIR spectra and density functional theory (DFT). Both solvents can dehydrogenate and form de-H EC and de-H EMC, respectively, with carbon atom binding to lattice oxygen and sticking on surface. De-H EC can further remove another hydrogen atom to form vinylene carbonate (VC) or bind together to form oligomers, both of which are soluble and hard to be accessed through ex-situ methods. In situ FTIR method successfully tracked detailed pathways of solvent decomposition on oxide surface, and electrochemical impedance spectroscopy (EIS) further confirmed the formation of a passivating layer from solvent decomposition on the surface. The impedance growth is oxide and solvation structure-dependent and it accounts for battery degrading. We finally proposed and verified multiple strategies to further improve the cycling stability of high-energy density positive electrode in Li-ion batteries.
by Yirui Zhang.
S.M.
S.M. Massachusetts Institute of Technology, Department of Mechanical Engineering
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Pane, Flavia. "Kinetic analysis of Phenol Steam Reforming over Rh and Ni-Co based catalysts: identification of reaction’s pathway". Master's thesis, Alma Mater Studiorum - Università di Bologna, 2022.

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Great research efforts have been made during the last decades for the development and production of sustainable energy through renewable sources.Hydrogen has been considered a clean fuel and it can be produced from biomass,whose pyrolysis leads to the production of bio-oil that contains many components,which are the most renewable energy carriers.Phenol is the major component of the bio-oil and its catalytic steam reforming provides a promising technique for hydrogen production.The present work provides an extensive kinetic study of the mechanisms that occurs in the PSR,where the effect of temperature,space-time and partial pressure of the reactants(phenol and water)is investigated using two different catalysts over the same support.Due to the good metal-support interaction,Rh and Ni-Co active metals and γ-Al2O3 support have been selected and they were found to be appropriate catalysts with long-term stability for the hydrogen production via PSR,with Rh presenting the better performance in respect to transient metal-based catalysts.Identification of primary and secondary products revealed the reaction mechanism to be affected by the metal.On Rh, phenol is adsorbed with its aromatic ring in parallel with Rh,suggesting that the C-C bond activation is leading the reaction mechanism;on Ni-Co is observed the phenol dissociative adsorption producing phenoxyl and benzene species,suggesting the O-H and C-O bond activation happens first,followed by decomposition and reforming reactions.At lower temperatures,phenol dehydrogenation,dehydroxylation and decomposition were found to be the main reaction pathways,whereas at higher temperatures reforming and water gas shift reactions became enhanced.The excess of water was able to promote the WGS reaction.Time-on-stream studies at 500°C revealed Rh/γ-Al2O3 to have a good balance between stability,activity and selectivity.Oxidation of spent catalysts were also performed,in order to identify the type of carbonaceous deposits.
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Stanfield, Zachary. "Comprehensive Characterization of the Transcriptional Signaling of Human Parturition through Integrative Analysis of Myometrial Tissues and Cell Lines". Case Western Reserve University School of Graduate Studies / OhioLINK, 2019. http://rave.ohiolink.edu/etdc/view?acc_num=case1562863761406809.

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Munro, Andrew P. "S-nitrosothiols : novel decomposition pathways including reactions with sulfur and nitrogen nucleophiles". Thesis, Durham University, 1999. http://etheses.dur.ac.uk/4605/.

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Spectrophotometric (including stopped-flow) techniques were used to examine the kinetics of NO-group transfer reactions (transnitrosation) between S-nitrosothiols (RSNO) and a wide range of sulfur/nitrogen nucleophiles in aqueous solution. A metal-ion chelator was added in all experiments to prevent RSNO decay and NO liberation catalysed by copper ions. In most cases reaction was envisaged as rate- determining attack of the nucleophile at the nitrogen atom of the -SNO moiety, and hence S-nitrosothiols essentially acted as electrophilic nitrosating agents. Sulfite, thiosulfate, thiourea, thiocyanate and thiomethoxide, were sufficiently nucleophilic to induce nitrosothiol decomposition at physiological pH. Reaction with sulfide (pH > 7.4) afforded the orange-yellow anion, SSNO, and embodies a potential quantitative test for RSNOs. S-Nitrosopenicillamine was reactive enough to allow a thorough investigation into its reaction at basic pH with primary, secondary (creating carcinogenic N-nitrosamines), and tertiary amines, as well as ambident (e.g. thiomorpholine) and alpha nucleophiles (e.g. azide ion). Parallels could be made with analogous studies using other nitroso compounds such as MNTS. The generality of the reaction of a S-nitrosothiol with a large excess of the corresponding or a different thiol was also assessed. Ammonia and not nitric oxide was confirmed as the primary nitrogenous product of this highly complicated process. Mechanistic details of the copper(I) catalysed decomposition of some novel S- nitroso derivatives (e.g. a synthesised S-nitroso-1 -thiosugar) are reported. The two- stage degradation pathway involved an initial Cu(^+) promoted component that halted at incomplete conversion, and was accompanied by a large thermal reaction. An explanation of this unique pattern has been offered in terms of the generation of a disulfide-Cu(^2+) complex, in which copper is/is not accessible to reduction.
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Vilekar, Saurabh A. "Catalytic and Electrocatalytic Pathways in Fuel Cells". Digital WPI, 2010. https://digitalcommons.wpi.edu/etd-dissertations/125.

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A fundamental understanding of the kinetics and mechanisms of the catalytic reaction steps involved in the process of converting a fuel into hydrogen rich stream suitable for a fuel cell, as well as the electro-catalytic reactions within a fuel cell, is not only conceptually appealing, but could provide a sound basis for the design and development of efficient fuel processor/fuel cell systems. With the quantum chemical calculations on kinetics of elementary catalytic reaction steps becoming rather commonplace, and with increasing information now available in terms of electronic structures, vibration spectra, and kinetic data (activation energy and pre-exponential factors), the stage is set for development of a comprehensive approach. Toward this end, we have developed a framework that can utilize this basic information to develop a comprehensive understanding of catalytic and electrocatalytic reaction networks. The approach is based on the development of Reaction Route (RR) Graphs, which not only represent the reaction pathways pictorially, but are quantitative networks consistent with the Kirchhoff's laws of flow networks, allowing a detailed quantitative analysis by exploiting the analogy with electrical circuits. The result is an unambiguous portrayal of the reaction scheme that lays bare the dominant pathways. Further, the rate-limiting steps are identified rationally with ease, based on comparison of step resistances, as are the dominant pathways via flux analysis. In fact, explicit steady-state overall reaction (OR) rate expression can also be derived in an Ohm's law form, i.e. OR rate = OR motive force/OR resistance of an equivalent electric circuit, which derives directly from the RR graph of its mechanism. This approach is utilized for a detailed analysis of the catalytic and electro-catalytic reaction systems involved in reformer/fuel cell systems. The catalytic reaction systems considered include methanol decomposition, water gas shift, ammonia decomposition, and methane steam reforming, which have been studied mechanistically and kinetically. A detailed analysis of the electro-catalytic reactions in connection to the anode and cathode of fuel cells, i.e. hydrogen electrode reaction and the oxygen reduction reaction, has also been accomplished. These reaction systems have not so far been investigated at this level of detail. The basic underlying principles of the RR graphs and the topological analysis for these reaction systems are discussed.
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Head, Jacob Thomas Christopher. "Structural dissonance in galaxy decomposition : the red sequence and evolutionary pathways in the Coma Cluster". Thesis, Durham University, 2014. http://etheses.dur.ac.uk/10867/.

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The structural and photometric properties of ‘red-and-dead’ early-type galaxies provide vital clues about the evolutionary pathway which lead to their formation. Here, I use deep Canada-France-Hawaii Telescope image data to explore the multi-component internal structures of red sequence galaxies in the Coma cluster, with a particular focus on disk-dominated early-type galaxies (i.e. S0s). Galaxies are investigated across a wide range of uminosities (−17 > M_g > −22) and cluster-centric radii (0 < r_cluster < 1.3 r_200). I present the 2D structural decomposition of u, g, i imaging via GALFIT. Rigorous filtering is applied to ensure that the measured best-fit models are the most meaningful descriptions of their galaxy’s underlying stellar structures. A sample of Coma cluster members (N = 200) was identified as well described by an ‘archetypal’ S0 structure (central bulge + outer disk). Internal bulge and/or disk colour gradients were implemented by allowing component sizes to vary between bands. Such gradients are required for 30% of archetypal S0 galaxies. Bulges are characterised by n ~2 profiles with half-light radii, R_e ~1 kpc, remaining consistent in size for all but the brightest galaxies (M_g < −20.5). S0 disks are brighter (at fixed size, or smaller at fixed luminosity) than those of star-forming spirals. Similar colour-magnitude relations are found for both bulges and disks. The global red sequence for S0s in Coma hence results from a combination of both component trends. The average bulge − disk colour difference is 0.09 ± 0.01 mag in g − i, and 0.16 ± 0.01 mag in u − g. Using simple stellar population models, bulges are either ~2-3× older, or ~2× more metal-rich than disks. The trend towards bluer global S0 colours observed further from Coma’s core is driven by a significant correlation of disk colour with cluster-centric radius. An equivalent trend is detected in bulge colours at a marginal significance level. An environment-mediated mechanism of disk fading is favoured as the dominant factor in S0 formation. The decomposition analysis was then extended to encompass a wider range of structural models. This revealed a large sample of reliably-fit, symmetric multi-component galaxies in Coma (N = 478). 42±3% of Coma cluster galaxies (N = 201) are best described by a 3(+) component structure. In addition, 11% of galaxies (N = 52) feature a break in their outer profiles, indicating truncated or anti-truncated disks. Beyond the break radius, truncated disks are consistent in structure with untruncated disks, disfavouring a formation mechanism via physical truncation of exponential disks. The sizes/luminosities of bulges in antitruncated galaxies correlate strongly with galaxy luminosity, indicating a bulge-enhancement formation mechanism for anti-truncated disks. Both types of broken disk are found overwhelmingly (> 70%) in barred galaxies, suggesting that galaxy bar play an important role in formation of such structures. The wide variety of galaxy structures detected in Coma highlights the naivete of the simple ‘bulge + disk’ or ‘single spheroid’ morphological paradigm for early-type galaxies.
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Parkin, David. "Decomposition pathways of an S-nitroso sugar, S-nitroso dithiols and the reaction of S-nitrosothiols with iron complexes". Thesis, Durham University, 2002. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.251214.

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Caron, Matthieu. "Réexamen du mécanisme de l’intumescence : application au système modèle PP/APP/PER/4A". Electronic Thesis or Diss., Centrale Lille Institut, 2024. http://www.theses.fr/2024CLIL0001.

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Ce travail consiste en un réexamen de la décomposition thermique d’un propylène (PP) intumescent modèle contenant du polyphosphate d’ammonium (APP), du pentaerythritol (PER) et de la zéolite 4A comme agent de synergie. Les performances au feu de formulations PP/APP/PER/4A sont étudiées afin de déterminer la fraction massique optimale de 4A (1 wt%). Les étapes de décomposition de formulations PP/APP/PER/4A avec et sans PP ou 4A sont déterminées par analyses thermogravimétriques (ATG). Ensuite, la structure chimique des matériaux et l’évolution des radicaux libres sont étudiées en fonction de la température par des analyses ex-situ par résonance magnétique nucléaire (RMN) des noyaux 27Al, 29Si, 13C et 31P et résonance paramagnétique électronique (RPE) respectivement. Par ailleurs, des analyses ex-situ par RPE pulsée de corrélation hyperfine (HYSCORE) sont effectuées pour suivre de façon précise et innovante les évolutions des environnements chimiques des radicaux libres dans les matériaux. Il est montré que les matériaux subissent un changement structural entre 350 et 400°C en passant d’un résidu à prédominance carbonée avec une forte concentration en radicaux libres à un résidu à prédominance phosphorée
This work deals with the re-investigation of the thermal decomposition of a model intumescent polypropylene (PP) containing ammonium polyphosphate (APP), pentaerythritol (PER) and zeolite 4A as a synergy agent. The fire performances of PP/APP/PER/4A formulations are studied to determine the optimal mass fraction of 4A (1 wt%). The decomposition steps of PP/APP/PER/4A formulations with and without PP or 4A are determined by thermogravimetric analyses (TGA). Then, the chemical structure of the materials and the evolution of the free radicals are studied as a function of temperature by ex-situ 27Al, 29Si, 13C and 31P nuclear magnetic resonance (NMR) andelectron paramagnetic resonance (EPR) analyses respectively. Besides, ex-situ hyperfine correlation (HYSCORE) pulsed EPR analyses are done to follow the evolution of the chemical environments of free radicals in the materials in a precise and innovative way. It is showed that materials undergo a structural shift between 350 and 400 °C from a predominantly carbonaceous residue with a high concentration of free radicals to a predominantly phosphorated residue
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Części książek na temat "Decomposition pathway"

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Bespalova, Natalia B., Alexey V. Nizovtsev, Vladimir V. Afanasiev i Egor V. Shutko. "Metathesis Catalysts Stability and Decomposition Pathway". W Metathesis Chemistry, 125–35. Dordrecht: Springer Netherlands, 2007. http://dx.doi.org/10.1007/978-1-4020-6091-5_7.

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Huntley, Brian John. "Ecosystem Processes and Dynamics in Mesic Savannas". W Ecology of Angola, 215–47. Cham: Springer International Publishing, 2023. http://dx.doi.org/10.1007/978-3-031-18923-4_10.

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AbstractAn introduction is presented to systems ecology, through models of the pathways, pools and fluxes of materials in terrestrial ecosystems, and the role of feedback mechanisms, and of the first and second laws of thermodynamics. Food chains, food webs and trophic levels provide structure to ecosystem processes. The importance of the C4 photosynthetic pathway of the tropical grasses that dominate mesic and arid savanna biomes is emphasised. Details of the production, consumption and decomposition processes revealed in studies of mesic savanna in southern, central and western Africa illustrate the dynamics of carbon through terrestrial ecosystems. At landscape scale, the dynamics of the savanna/forest interface, that characterise much of northern Angola, is discussed in terms of tree-grass interactions and the existence of alternative stable states determined by fire.
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Cappanera, Paola, Marco Gavanelli, Maddalena Nonato i Marco Roma. "A Decomposition Approach to the Clinical Pathway Deployment for Chronic Outpatients with Comorbidities". W AIRO Springer Series, 213–26. Cham: Springer International Publishing, 2022. http://dx.doi.org/10.1007/978-3-030-95380-5_19.

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Cachau, R. E., I. A. Topol, S. K. Burt, A. M. Silva i J. W. Erickson. "Computer Simulation and Analysis of the Reaction Pathway for the Decomposition of the Hydrated Peptide Bond in Aspartic Proteases". W Aspartic Proteinases, 461–65. Boston, MA: Springer US, 1995. http://dx.doi.org/10.1007/978-1-4615-1871-6_60.

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Cavell, Kingsley J., i Adrien T. Normand. "N-Heterocyclic Carbene Complexes: Decomposition Pathways". W Catalysis by Metal Complexes, 299–314. Dordrecht: Springer Netherlands, 2010. http://dx.doi.org/10.1007/978-90-481-2866-2_13.

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Manning, David W. P., Verónica Ferreira, Vladislav Gulis i Amy D. Rosemond. "Pathways, Mechanisms, and Consequences of Nutrient-Stimulated Plant Litter Decomposition in Streams". W The Ecology of Plant Litter Decomposition in Stream Ecosystems, 347–77. Cham: Springer International Publishing, 2021. http://dx.doi.org/10.1007/978-3-030-72854-0_16.

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Haoyang, Li, Fu Yuwei, Zheng Borui, Wang Xinxin i Duan Jiandong. "Study on the Decomposition Pathways and Products of C4F7N/N2". W The Proceedings of the 9th Frontier Academic Forum of Electrical Engineering, 157–64. Singapore: Springer Singapore, 2021. http://dx.doi.org/10.1007/978-981-33-6606-0_15.

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Dolman, Han. "Methane Cycling and Climate". W Biogeochemical Cycles and Climate, 159–75. Oxford University Press, 2019. http://dx.doi.org/10.1093/oso/9780198779308.003.0010.

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The chapter describes the mechanisms by which methane is produced in anaerobic environments. Various methane sources and sinks, both natural (e.g. wetlands) and anthropogenic (e.g. landfills, agriculture, fires), are described. The decomposition of organic material in the soil is described as a continuum within the soil matrix, rather than a separation into labile and stable pools. The different pathways of methane production under anaerobic conditions—the acetate pathway and the hydrogen pathway—are described. The roles of wetlands, water bodies, permafrost and clathrate in storing and emitting methane are elucidated. At the geological scale, the chapter discusses the role of methane as a greenhouse gas in providing a habitable climate under a fainter sun (the faint sun paradox), in glacial–interglacial transitions and in the current anthropogenic perturbation. Future methane emissions, global warming potential and the sensitivity of the important methane stores to climate change are also discussed.
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Lin, Yu-Chuan, L. T. Fan, Shahram Shafie, Botond Bertók i Ferec Friedler. "Graph-theoretic approach to the catalytic-pathway identification of methanol decomposition". W Computer Aided Chemical Engineering, 1293–98. Elsevier, 2009. http://dx.doi.org/10.1016/s1570-7946(09)70215-9.

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Bansal, Hina, Abhishek Saxena, Himanshu, Pankaj Kumar Singh i Archana Tiwari. "Elucidation of omics approaches and computational techniques for wastewater treatment: A deep insight". W Clean Technologies Toward the Development of a Sustainable Environment and Future, 19–31. IWA Publishing, 2023. http://dx.doi.org/10.2166/9781789063783_0019.

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Abstract Ecological contamination has been growing rapidly over the past few decades. Bioremediation, a microbial degradation process, is considered to be one of the most ecological and environment safe and financially friendly remediation methods for ecological parts polluted with chemical-based contaminants. Toward this pursuit, the traditional approaches are skimpy, and individuals must enthusiastically think about the current developments in high-throughput ‘omics’ technologies to remove hazardous and highly polluted contaminants from the environment. The sequencing of various microbial genomes and their functional studies along with metabolic pathway reconstruction and systems biology provide strategies to enhance the degradation and decomposition of pollutants. The computational techniques and omics approaches provide genome-based analysis of the microbial genomes including genomics, proteomics, and system biology along with various tools to determine the structural and functional aspects of microbes and their biodegradation pathways. The current chapter gives a deep insight into the status and advances on different computational techniques and omics approaches to enhance the process of bioremediation. It is a great step against the degradation of the environment and restoring natural resources.
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Streszczenia konferencji na temat "Decomposition pathway"

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Liu, Ruochen, Enke An i Kun Wu. "Theoretical Study on Chemical-Kinetic Characteristics of Oxy-Coal Mild Combustion". W ASME 2016 Power Conference collocated with the ASME 2016 10th International Conference on Energy Sustainability and the ASME 2016 14th International Conference on Fuel Cell Science, Engineering and Technology. American Society of Mechanical Engineers, 2016. http://dx.doi.org/10.1115/power2016-59032.

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The chemical-kinetic characteristics of oxy-coal MILD combustion under different initial temperature and oxygen concentration were studied numerically. Aromatic benzene was considered representative for coal molecule. A unique reaction pathway under low oxygen concentration was obtained, the activation energy and reaction rate constant of involved elementary reactions were calculated through classic transition state theory (TST). The results show that low oxygen concentration and high temperature is advantageous for thickening flame front as well as slowing down flame propagation; as oxygen concentration and temperature increase, the global activation energy increases with greater slope; the decomposition of C5H5 dominates under high oxygen concentration, while the decomposition and oxidation of C5H5 become equally important as oxygen concentration decreases, leading to a new pathway that the complexity of overall chemical reactions develops; the radical CH2CHO is easily trigged under low oxygen concentration, its decomposition reaction dominates in the unique pathway C5H5→C5H4O→c-C4H5CH2CHO→CH3 due to larger activation energy, where more CO escapes. The simulation results have theoretical referencing value, laying foundations for the further practical work.
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ZHAO, JIZHEN, DONGSHENG CHE i LIMING CAI. "COMPARATIVE PATHWAY ANNOTATION WITH PROTEIN-DNA INTERACTION AND OPERON INFORMATION VIA GRAPH TREE DECOMPOSITION". W Proceedings of the Pacific Symposium. WORLD SCIENTIFIC, 2006. http://dx.doi.org/10.1142/9789812772435_0047.

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Pinkard, Brian R., Elizabeth G. Rasmussen, John C. Kramlich, Per G. Reinhall i Igor V. Novosselov. "Supercritical Water Gasification of Ethanol for Fuel Gas Production". W ASME 2019 13th International Conference on Energy Sustainability collocated with the ASME 2019 Heat Transfer Summer Conference. American Society of Mechanical Engineers, 2019. http://dx.doi.org/10.1115/es2019-3950.

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Abstract Supercritical water gasification of dilute ethanol at the industrial scale promises a sustainable route to bio-syngas production for use in combined cycle power plants. Cost-effective bio-syngas production would reduce reliance on fossil fuels for electricity generation and reduce greenhouse gas emissions by utilizing waste biomass resources. Continuous supercritical water gasification offers high reactant conversion at short residence times without an added catalyst. The decomposition of ethanol in supercritical water is studied in a continuous reactor at 560 °C, 25 MPa, residence times between 3 and 8 s, and a constant initial ethanol concentration of 8.1 wt%. High-resolution, in-situ Raman spectroscopy facilitates identification of reaction products. Significant yields of H2, CO, and CH4 indicate the dominance of a dehydrogenation reaction pathway at studied conditions, while minor yields of ethane indicate a secondary dehydration reaction pathway. Ethylene yields are virtually nonexistent, indicating rapid hydrogenation of ethylene to ethane at these conditions. Ethanol dehydrogenation to H2, CO, and CH4 results in an overall fuel value upgrade of 84.5 kJ/mol-EtOH. Dehydration of ethanol to ethane results in an overall fuel degradation of −3.8 kJ/mol-EtOH.
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Baker, Jessica B., Ramees K. Rahman, Michael Pierro, Jacklyn Higgs, Justin Urso, Cory Kinney i Subith Vasu. "Autoignition Delay Time Measurements and Chemical Kinetic Modeling of Hydrogen/Ammonia/Natural Gas Mixtures". W ASME Turbo Expo 2022: Turbomachinery Technical Conference and Exposition. American Society of Mechanical Engineers, 2022. http://dx.doi.org/10.1115/gt2022-81004.

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Abstract In recent years, hydrogen-carrying compounds have accrued interest as an alternative to traditional fossil fuels due to their function as zero-emission fuels. As such, there is interest in investigating hydrogen-carrying compounds to improve understanding of the fuels’ characteristics for use in high-pressure systems. In the current study, the oxidation of ammonia/natural gas/hydrogen mixtures was carried out to study CO formation profiles as well as the ignition delay times behind reflected shock waves in order to refine chemical kinetic models. Experiments were carried out in the University of Central Florida’s shock tube facility by utilizing chemiluminescence to obtain OH* emission and laser absorption spectroscopy to obtain CO profiles. Experimental results were then compared with the GRI 3.0 mechanism, as well as the proprietary UCF 2022 mechanism utilizing CHEMKIN-Pro software. In general, both models were able to capture the trend in autoignition delay times and CO time histories for natural gas and ammonia mixtures. However, for ammonia-hydrogen mixtures, GRI 3.0 failed to predict ignition delay times whereas the UCF 2022 mechanism was able to capture the IDTs within the uncertainty limits of the experiments. A sensitivity analysis was conducted for different mixtures to understand the important reactions at the experimental conditions. Finally, a reaction pathway analysis was carried out to understand important ammonia decomposition pathways in the presence of hydrogen and natural gas.
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Shin, Youngjoon, Jiwoon Chang, Jihwan Kim, Kiyoung Lee, Wonjae Lee i Jonghwa Chang. "Development of a Dynamic Simulation Code for a VHTR-Aided SI Process". W Fourth International Topical Meeting on High Temperature Reactor Technology. ASMEDC, 2008. http://dx.doi.org/10.1115/htr2008-58011.

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In order to establish the optimal start-up method and to understand the dynamic behavior of the SI process coupled to a VHTR through an Intermediate Heat Exchanger (IHX), the development of a dynamic simulation code is necessary. Perturbation of the flow rate or temperature in input streams may result in various transient states. An understanding of the dynamic behavior due to these factors is very important to establish a safe operation method for a hydrogen production plant including a VHTR. Based on the mass and energy balance sheets of an electrodialysis-embedded SI process, proposed by KAERI, equivalent to a 200 MWth VHTR, not only the establishment of a thermal pathway (draft) between the SI process and the VHTR system but also the equipment sizing required in the SI process was carried out. A dynamic simulation code for the SI –2nd Skid (sulfuric acid concentration and decomposition part) was prepared at first for each chemical reactor. The reliability of the computer code has been confirmed by the convergence value at a steady state. This confirmation has been performed for the primary and secondary sulfuric acid distillation columns, the sulfuric acid vaporizer, the sulfuric acid decomposer, and the sulfur trioxide decomposer, respectively. An integrated computer code with a visualization function has been prepared by coupling each proven computer code, according to the thermal pathway. The dynamic behaviors of the integrated the SI-2nd Skid according to several anticipated scenarios were evaluated and the dominant and mild factors are discussed.
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Kang, Kwang-Sun, Wade N. Sisk, Faramarz Farahi i M. Yasin Akhtar Raja. "Photocarrier Generation Efficiency of Pyrromethene-Doped Polymers". W Organic Thin Films for Photonic Applications. Washington, D.C.: Optica Publishing Group, 1995. http://dx.doi.org/10.1364/otfa.1995.md.12.

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Solid-state dye lasers based on polymethylmethacrylate (PMMA) polymers and pyrromethene laser dyes are currently being evaluated for lasing yield, damage threshold, and device lifetime.1 The fluorescence pathway in these solid-state dyes competes with the carrier production path. Popovic2 has demonstrated the connection between fluorescence yield and carrier generation for the phthalocyanines, namely higher fluorescence yield correlates with lower carrier yield. An improved understanding of the mechanism of organic photoconductors may enable selective optimization of conditions for lasing (fluorescence) or photocarrier production. Since pyrromethene dyes are known to exhibit strong fluorescence under zero field conditions3, low photocarrier yield and thus a high activation barrier for carrier production is predicted. The objective of this study is to determine the activation energy of photocarrier production in laser excited pyrromethene/PMMA samples by measuring the temperature dependence of the photoresponse. The dependence of charge generation on electron donor dopants, dye concentration, and laser intensity are also investigated; consequently information on charge traps and thermal decomposition rates is obtained.
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Ibrahim, Salisu, Ahmed S. AlShoaibi i Ashwani K. Gupta. "Xylene Addition Effects in Thermal Stage of Claus Reactors". W ASME 2014 Power Conference. American Society of Mechanical Engineers, 2014. http://dx.doi.org/10.1115/power2014-32056.

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Experimental results are presented on the effect of xylene addition to H2S/O2 flames at equivalence ratio of 3.0 (Claus Condition) with respect to H2S and complete combustion of xylene. The results from the combustion of H2S/xylene mixture is compared with the baseline case of 100% H2S combustion to isolate the role of xylene addition in the Claus reactor. Combustion of H2S alone showed a decrease in its mole until it reached to an asymptotic minimum mole fraction value. This resulted in the formation of SO2 to a maximum mole fraction which subsequently decomposed from the formation of elemental sulfur through its reaction with H2S. Addition of small amount of xylene (0.5% and 1%) increased the asymptotic minimum value of H2S as well as the formation of H2 which provided oxidation competition between the formed H2 and H2S. Presence of xylene also triggered the formation of CH4 and CO which provided pathway on the formation of COS and CS2. The oxidation of CH4 and CO by SO2 and other sulfur radicals reduced the maximum mole fraction of SO2 but increased the subsequent rate of SO2 decomposition to increase the formation rate of elemental sulfur. These results show the direct impact of trace amounts of xylene in the feed stream on sulfur formation to reveal direct impact on the Claus reactor performance for sulfur capture.
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Diévart, Pascal, Jing Gong i Yiguang Ju. "A Comparative Study of the Kinetics of Ethyl and Methyl Esters in Diffusion Flame Extinction". W ASME 2013 Heat Transfer Summer Conference collocated with the ASME 2013 7th International Conference on Energy Sustainability and the ASME 2013 11th International Conference on Fuel Cell Science, Engineering and Technology. American Society of Mechanical Engineers, 2013. http://dx.doi.org/10.1115/ht2013-17086.

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The rapid growth of eco-friendly biomass derived fuels in transportation requires a fundamental understanding of the uniqueness of their oxidation and combustion characteristics. This paper focuses on one specific class of biofuels, namely Fatty Acids Ethyl Esters (FAEE). A counterflow configuration was employed to measure the extinction limits of the diffusion flames of four ethyl esters (ethyl-butanoate, pentanoate, heptanoate, and nonanoate). The results were compared to that of methyl esters (Diévart et al., 2012, Proceedings of the Combustion Institute, 34). It was observed that both methyl esters and ethyl esters exhibit similar high temperature reactivity against extinction. The use of the transport-weighted enthalpy metric has revealed that all esters share similar chemical kinetics in the near extinction conditions of the present study. A previous detailed kinetic model has been extended to include the oxidation chemistry of ethyl esters, and used to interpret the experimental observations. Good agreement between the computed and experimental extinction limits was observed. The rates of consumption pathway analysis have shown that ethyl esters exclusively decomposed into ethylene and a carboxylic acid through an endothermic six-centered unimolecular decomposition reaction, while methyl esters oxidation preferentially progresses through H abstraction reactions. However, the growth of the radical pool was observed to be driven indifferently between ethyl and methyl esters, therefore resulting in similar global flame reactivity.
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Manning-Berg, Ashley, i Elizabeth Kathleen Lam. "DECOMPOSITION PATHWAYS OF MICROBIAL COMMUNITIES AND MATS". W Joint 56th Annual North-Central/ 71st Annual Southeastern Section Meeting - 2022. Geological Society of America, 2022. http://dx.doi.org/10.1130/abs/2022nc-374872.

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Puranen, Jouni, Leo Hyva¨rinen, Juha Lagerbom, Mikko Kylma¨lahti, Heli Koivuluoto i Petri Vuoristo. "Manganese-Cobalt Spinel Coatings for SOFC Metallic Interconnects Manufactured by Conventional Plasma Spraying (PS) and Suspension Plasma Spraying (SPS)". W ASME 2011 9th International Conference on Fuel Cell Science, Engineering and Technology collocated with ASME 2011 5th International Conference on Energy Sustainability. ASMEDC, 2011. http://dx.doi.org/10.1115/fuelcell2011-54750.

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Protective coatings are used on ferritic stainless steel interconnects of solid oxide fuel cells (SOFCs) to prevent the oxidation and evaporation of volatile chromium compounds. Oxide scale is formed of chromium oxide (Cr2O3) which tends to react with the oxygen and water, forming chromium trioxide (CrO3) and chromium hydroxides (Cr2(OH)2). These compounds will migrate to the triple phase barrier (TPB) of a cathode and reduce back to Cr2O3. This reaction pathway is a notable reason for the degradation phenomena of the cell. Plasma spraying (PS) and suspension plasma spraying (SPS) were studied as possible manufacturing processes for thin Mn-Co-(Fe) spinel coatings. Powder for PS was manufactured by using a solid state reaction method from carbonates and oxide to form a MnCo1.8Fe0.2O4 and powder for SPS by co-precipitation process from nitrates to form a MnCo2O4 spinel structure. Using PS, coatings with thin and relatively dense structures were obtained. The composition of the coatings was homogeneous although, the decomposition of the spinel structure was noticed. The crystal structures of the PS coatings were partially restored by a separate annealing process. The spray parameters had a strong influence on the coating structure and the composition when SPS was used. The most homogenous coating structure was formed when low energy spraying parameters were used, whereas high energy parameters formed a columnar structure with larger cobalt rich areas. The decomposed spinel structure of the SPS coatings were fully restored by the annealing treatment. In SPS, more process optimization is needed to improve the coating quality and especially denseness.
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Raporty organizacyjne na temat "Decomposition pathway"

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Margulies, L., K. W. Dennis, M. J. Kramer i R. W. McCallum. The effect of Ag on the decomposition pathway of Bi{sub 2}Sr{sub 2}CaCu{sub 2}O{sub x} in air. Office of Scientific and Technical Information (OSTI), maj 1996. http://dx.doi.org/10.2172/226054.

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Rouseff, Russell L., i Michael Naim. Characterization of Unidentified Potent Flavor Changes during Processing and Storage of Orange and Grapefruit Juices. United States Department of Agriculture, wrzesień 2002. http://dx.doi.org/10.32747/2002.7585191.bard.

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Citrus juice flavor quality traditionally diminishes after thermal processing and continuously during storage. Our prior studies found that four of the five most potent off-aromas formed during orange juice storage had not been identified. The primary emphasis of this project was to characterize and identify those potent flavor degrading aroma volatiles so that methods to control them could be developed and final flavor quality improved. Our original objectives included: 1 Isolate and characterize the most important unidentified aroma impact compounds formed or lost during pasteurization and storage. 2. Determination of thiamine and carotenoid thermal decomposition and Strecker degradation pathways in model solutions as possible precursors for the unidentified off-flavors. 3. Evaluate the effectiveness of an "electronic nose" to differentiate the headspace aromas of from untreated and heat pasteurized orange and grapefruit juices. 4. Use model systems of citrus juices to investigate the three possible precursor pathways (from 2) for flavor impact compounds formed or lost during pasteurization or storage. RESULTS - The components responsible for citrus storage off flavors and their putative precursors have now been identified. Certain carotenoids (b-carotene) can thermally degrade to produce b-ionone and b-damascenone which are floral and tobacco smelling respectively. Our GC-O and sensory experiments indicated that b-damascenone is a potential storage off-flavor in orange juice. Thiamine (Vitamin B1) degradation produces 2-methyl-3-furan thiol, MFT, and its dimer bis(2- methyl-3-furyl) disulfide which both produce meaty, savory aromas. GC-O and sensory studies indicated that MFT is another storage off-flavor. Methional (potato aroma) is another off flavor produced primarily from the reaction of the native amino acid, methionine, and oxidized ascorbic acid (vitamin C). This is a newly discovered pathway for the production of methional and is more dominant in juices than the classic Maillard reaction. These newly identified off flavors diminish the flavor quality of citrus juices as they distort the flavor balance and introduce non-typical aromas to the juice flavor profile. In addition, we have demonstrated that some of the poor flavor quality citrus juice found in the market place is not only from the production of these and other off flavors but also due to the absence of desirable flavor components including several potent aldehydes and a few esters. The absence of these compounds appears to be due to incomplete flavor volatile restoration after the making of juice concentrates. We are the first to demonstrate that not all flavor volatiles are removed along with water in the production of juice concentrate. In the case of grapefruit juice we have documented which flavor volatiles are completely removed, which are partially removed and which actually increase because of the thermal process. Since more that half of all citrus juices is made into concentrate, this information will allow producers to more accurately restore the original flavor components and produce a juice with a more natural flavor. IMPLICATIONS - We have shown that the aroma of citrus juices is controlled by only 1-2% of the total volatiles. The vast majority of other volatiles have little to no direct aroma activity. The critical volatiles have now been identified. The ability to produce high quality citrus juices requires that manufacturers know which chemical components control aroma and flavor. In addition to identifying the critical flavor components (both positive and negative), we have also identified several precursors. The behavior of these key aroma compounds and their precursors during common manufacturing and storage conditions has been documented so manufacturers in Israel and the US can alter production practices to minimize the negative ones and maximize the positive ones.
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