Relevant bibliographies by topics / Reaction paths

Contents

  1. Journal articles
  2. Dissertations / Theses
  3. Books
  4. Book chapters
  5. Conference papers
  6. Reports

Academic literature on the topic 'Reaction paths'

Author: Grafiati
Published: 4 June 2021
Last updated: 5 February 2022

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Journal articles on the topic "Reaction paths"

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Liu, Jianguo, Zhentao An, Qian Zhang, and Chaoyang Wang. "Thermal Decomposition of Hydroxylamine Nitrate Studied by Differential Scanning Calorimetry Analysis and Density Functional Theory Calculations." Progress in Reaction Kinetics and Mechanism 42, no. 4 (2017): 334–43. http://dx.doi.org/10.3184/146867817x14954764850351.

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The thermal stability and kinetics of hydroxylamine nitrate (HAN) decomposition were studied by differential scanning calorimetry (DSC) and the thermal decomposition reaction mechanism was determined by density functional theory (DFT). With the help of parameter values from the non-isothermal DSC curves of HAN, the thermal decomposition activation energy and pre-exponential constant were obtained by the Kissinger and Ozawa methods. Then, the most probable mechanism function was calculated by the Šatava–Šesták method. Seven different paths for the thermal decomposition mechanism of HAN were for
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Melissas, Vasilios S., Donald G. Truhlar, and Bruce C. Garrett. "Optimized calculations of reaction paths and reaction‐path functions for chemical reactions." Journal of Chemical Physics 96, no. 8 (1992): 5758–72. http://dx.doi.org/10.1063/1.462674.

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de Buda, P. G., and M. D. Kostin. "Tunneling reactions with two reaction paths." Chemical Physics Letters 127, no. 3 (1986): 219–22. http://dx.doi.org/10.1016/0009-2614(86)80261-5.

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Yamabe, Tokio, Cheng-Da Zhao, Masahiko Koizumi, Akitomo Tachibana, and Kenichi Fukui. "Reaction ergodography for dehydrogenation reaction of methanethiol." Canadian Journal of Chemistry 63, no. 7 (1985): 1532–41. http://dx.doi.org/10.1139/v85-261.

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The dehydrogenation reaction paths of methanethiol CH3SH were analyzed by abinitio MO calculations. The geometries and energies of the reactants, transition states, and products have been determined on the singlet potential energy surface of the ground state. We also analyze the similar dehydrogenation reactions of methanol (CH3OH) and ethanol (CH3CH2OH) for the purpose of comparison. The activation energy and the heat of reaction calculated by incorporating the effect of electronic correlation shows that the product H2C=S is chemically more unstable than the product H2C=O. "Reaction ergodogra
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Moore, Frederick T. "REGIONAL ECONOMIC REACTION PATHS." Papers in Regional Science 1, no. 1 (2005): 107–10. http://dx.doi.org/10.1111/j.1435-5597.1955.tb01421.x.

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Bénichou, O., C. Loverdo, M. Moreau, and R. Voituriez. "Optimizing intermittent reaction paths." Physical Chemistry Chemical Physics 10, no. 47 (2008): 7059. http://dx.doi.org/10.1039/b811447c.

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

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Employing a stochastic model, both Planck and Fokker proposed almost a century ago that stoichiometric chemical reactions proceed by a chain mechanism involving discrete reaction steps. To determine whether such a chain mechanism was in fact a valid mechanism for chemical reactions was the subject of a recent study (Garfinkle, M. 2002. J. Phys. Chem. 106A: 490). Using a thermodynamic–probabilistic algorithm the stochastic reaction paths were found to be in excellent agreement with the observed reaction paths plotted from experimental data. This study was then extended to test the conclusions o
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Hatanaka, Masashi. "Reaction Paths toward Isocyanate Adducts." Bulletin of the Chemical Society of Japan 82, no. 9 (2009): 1149–51. http://dx.doi.org/10.1246/bcsj.82.1149.

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Rotstein, Enrique, and George Stephanopoulos. "Synthesis of chemical reaction paths." Computers & Chemical Engineering 9, no. 5 (1985): 418. http://dx.doi.org/10.1016/0098-1354(85)80016-8.

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Langler, Richard Francis. "Unambiguous assessments of reaction paths for selected pericyclic reactions." Química Nova 23, no. 5 (2000): 703–5. http://dx.doi.org/10.1590/s0100-40422000000500021.

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Dissertations / Theses on the topic "Reaction paths"

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Paterson, Martin James. "Study of reaction paths and dynamics through conical intersections." Thesis, King's College London (University of London), 2002. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.396266.

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Picciani, Massimiliano. "Rare events in many-body systems : reactive paths and reaction constants for structural transitions." Phd thesis, Université Pierre et Marie Curie - Paris VI, 2012. http://tel.archives-ouvertes.fr/tel-00706510.

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Cette thèse aborde l'étude de phénomènes physiques fondamentaux, avec des applications aux matériaux d'intérêt nucléaire. Nous avons développé des méthodes pour l'étude d'évènements rares concernant des transitions structurales thermiquement activées dans des systèmes à N-corps. La première méthode consiste en la simulation numérique du courant de probabilité associé aux chemins réactifs. Après avoir dérivé les équations d'évolution du courant de probabilité, on échantillonne ce courant grâce à un algorithme de type Monte Carlo Diffusif. Cette technique, dénommée Transition Current Sampling, a
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Förster, Anja. "Reaction Paths of Repair Fragments on Damaged Ultra-low-k Surfaces." Master's thesis, Universitätsbibliothek Chemnitz, 2015. http://nbn-resolving.de/urn:nbn:de:bsz:ch1-qucosa-160903.

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In the present work, the plasma repair for damaged ultra-low-k (ULK) materials, newly developed at the Fraunhofer ENAS, is studied with density functional theory (DFT) and molecular dynamic (MD) methods to obtain new insights into this repair mechanism. The ULK materials owe their low dielectric constant (k-value) to the insertion of k-value lowering methyl groups. During the manufacturing process, the ULK materials are damaged and their k-values increase due to the adsorbtion of hydroxyl groups (OH-damage) and hydrogen atoms (H-damage) that replaced themethyl groups. The first investigation p
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Sundararm, Venkatesh. "Reaction paths in the thermite syntheses of TiB₂ and TiB₂-Al₂O₃." Thesis, Georgia Institute of Technology, 1997. http://hdl.handle.net/1853/18935.

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Casellas, Soler Josep. "Elucidating deactivation and reaction paths of photosensitive organic systems through computational methods." Doctoral thesis, Universitat Rovira i Virgili, 2016. http://hdl.handle.net/10803/386574.

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Aquesta tesis estudia computacionalment els processos que expliquen les propietats fotoquímiques de certs compostos orgànics. Per això s’han fet servir mètodes ab initio multiconfiguracionals, CASSCF i CASPT2, amb els que es descriu la topografia de les superfícies d’energia potencial dels estats de més baixa energia i es localitzen els camins de reacció. S’ha estudiat primerament el mecanisme de fotoisomerització del azobenzè i el seu derivat, la fenilazopiridina. El mecanisme de reacció obtingut explica satisfactòriament perquè el rendiment quàntic de la isomerització depèn de l’excitació
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Grigorieva, Raisa. "Etude des transformations de phases dans le revêtement Al-Si lors d'un recuit d'austénitisation." Thesis, Vandoeuvre-les-Nancy, INPL, 2010. http://www.theses.fr/2010INPL019N/document.

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De nos jours on utilise de plus en plus les aciers pré-revêtus dédiés aux applications pour emboutissage à chaud afin de protéger la surface de l’acier contre la décarburation et l’oxydation durant le traitement thermique. Le revêtement est déposé à chaud en continu par immersion de la bande d’acier dans un bain d’Al-Si. Pendant l’austénitisation le revêtement Al-Si se transforme par réactions d’inter-diffusion et de solidification. Ces réactions conditionnent la microstructure finale et en particulier la surface du revêtement, responsable des propriétés d’emploi telles que le soudage par poin
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Saring, Philipp [Verfasser], Michael [Akademischer Betreuer] Seibt, Michael [Gutachter] Seibt, and Hans Christian [Gutachter] Hofsäss. "Defect reaction paths of nickel in float zone silicon controlled by non-equilibrium vacancies / Philipp Saring ; Gutachter: Michael Seibt, Hans Christian Hofsäss ; Betreuer: Michael Seibt." Göttingen : Niedersächsische Staats- und Universitätsbibliothek Göttingen, 2020. http://d-nb.info/1204256047/34.

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Alegret, Ramon Núria. "Computations on fullerenes: finding rules, identifying products and disclosing reactions paths." Doctoral thesis, Universitat Rovira i Virgili, 2014. http://hdl.handle.net/10803/275957.

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Prat, Resina Xavier. "Study of the reaction mechanism in Mandelate racemase enzyme: reaction path and dynamical sampling approaches." Doctoral thesis, Universitat Autònoma de Barcelona, 2004. http://hdl.handle.net/10803/3175.

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En aquesta tesi s'ha dissenyat i aplicat diferents eines teòriques i computacionals per a l'estudi de la reactivitat de l'enzim Mandelat Racemasa.<br/>L'enzim Mandelat Racemasa catalitza la interconversió dels dos enantiòmers (S) i (R) de l'àcid mandèlic a una velocitat semblant. El mecanisme de reacció que es postula experimentalment passa per l'abstracció d'un protó molt poc àcid. Aquesta reacció molt poc favorable en medi aquós l'enzim la catalitza a una velocitat sorprenentment alta.<br/>Fent un estudi Mecànica Quàntica / Mecànica Molecular (QM/MM) de la reactivitat de l'enzim s'han troba
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Zhang, Jingen. "The reaction of nitrosamines with carboxylic anhydrides ; 1-substituted aziridine nitrosation : structure/reaction path variation /." free to MU campus, to others for purchase, 1996. http://wwwlib.umi.com/cr/mo/fullcit?p9720541.

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Thesis (Ph. D.)--University of Missouri-Columbia, 1996.<br>Typescript. I. precedes first title and II. precedes second title on title page. Vita. Includes bibliographical references. Also available on the Internet.
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Books on the topic "Reaction paths"

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Hiroshi, Fujimoto, ed. Frontier orbitals and reaction paths: Selected papers of Kenichi Fukui. World Scientific, 1997.

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Heidrich, Dietmar, ed. The Reaction Path in Chemistry: Current Approaches and Perspectives. Springer Netherlands, 1995. http://dx.doi.org/10.1007/978-94-015-8539-2.

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Geological sequestration of carbon dioxide: Thermodynamics, kinetics, and reaction path modeling. Elsevier, 2007.

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Black power: A record of reactions in a land of pathos. HarperPerennial, 1995.

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Bird, David A. Development of a reaction path approach to modeling post-mining pit water geochemistry. s.n, 1994.

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Plummer, L. Niel. An interactive code (NETPATH) for modeling NET geochemical reactions along a flow PATH. Dept. of the Interior, U.S. Geological Survey, 1991.

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Plummer, L. Niel. An interactive code (NETPATH) for modeling NET geochemical reactions along a flow PATH. Dept. of the Interior, U.S. Geological Survey, 1991.

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Parkhurst, David L. User's guide to PHREEQC: A computer program for speciation, reaction-path, advective-transport, and inverse geochemical calculations. U.S. Geological Survey, 1995.

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Parkhurst, David L. User's guide to PHREEQC: A computer program for speciation, reaction-path, advective-transport, and inverse geochemical calculations. U.S. Dept. of the Interior, U.S. Geological Survey, 1995.

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Mitarai, Osamu. Operation path method for ignition criterion in a D-T Tokamak reactor. Plasma Physics Laboratory, University of Saskatchewan, 1991.

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Book chapters on the topic "Reaction paths"

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Elber, Ron. "Reaction Paths and Rates." In Encyclopedia of Biophysics. Springer Berlin Heidelberg, 2018. http://dx.doi.org/10.1007/978-3-642-35943-9_728-1.

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Elber, Ron. "Reaction Paths and Rates." In Encyclopedia of Biophysics. Springer Berlin Heidelberg, 2013. http://dx.doi.org/10.1007/978-3-642-16712-6_728.

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Funk, James E., and Dennis R. Dinger. "Reaction Paths During Firing." In Predictive Process Control of Crowded Particulate Suspensions. Springer US, 1994. http://dx.doi.org/10.1007/978-1-4615-3118-0_13.

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Chapuisat, Xavier. "Loose Definitions of Reaction Paths." In The Reaction Path in Chemistry: Current Approaches and Perspectives. Springer Netherlands, 1995. http://dx.doi.org/10.1007/978-94-015-8539-2_3.

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Dukes, Paul. "From Reaction Towards Liberalism, 1815–1848." In Paths to a New Europe. Macmillan Education UK, 2004. http://dx.doi.org/10.1007/978-0-230-80206-3_7.

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Zhu, Chen. "12. Geochemical Modeling of Reaction Paths and Geochemical Reaction Networks." In Thermodynamics and Kinetics of Water-Rock Interaction, edited by Eric H. Oelkers and Jacques Schott. De Gruyter, 2009. http://dx.doi.org/10.1515/9781501508462-014.

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Miller, William H. "Reaction Paths and Surfaces for Hydrogen Atom Transfer Reactions in Polyatomic Molecules." In The Jerusalem Symposia on Quantum Chemistry and Biochemistry. Springer Netherlands, 1986. http://dx.doi.org/10.1007/978-94-009-4752-8_8.

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Osborn, David L. "Exploring Multiple Reaction Paths to a Single Product Channel." In Advances in Chemical Physics. John Wiley & Sons, Inc., 2008. http://dx.doi.org/10.1002/9780470259474.ch4.

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James, W. O. "Reaction Paths in the Respiration of the Higher Plants." In Advances in Enzymology - and Related Areas of Molecular Biology. John Wiley & Sons, Inc., 2006. http://dx.doi.org/10.1002/9780470122631.ch7.

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Dehmlow, Eckehard Volker. "How To Influence Reaction Paths by Phase-Transfer Catalyst Structure." In ACS Symposium Series. American Chemical Society, 1997. http://dx.doi.org/10.1021/bk-1997-0659.ch009.

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Conference papers on the topic "Reaction paths"

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TAILLEUR, JULIEN, SORIN TĂNASE-NICOLA, and JORGE KURCHAN. "MAPPING REACTION PATHS IN PHASE-SPACE." In Proceedings of the 13th International Conference. WORLD SCIENTIFIC, 2006. http://dx.doi.org/10.1142/9789812772787_0034.

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Kuwahara, Kazunari, Tadashi Matsuo, Yasuyuki Sakai, et al. "Reduction of Reaction Mechanism for n-Tridecane Based on Knowledge of Detailed Reaction Paths." In SAE 2016 International Powertrains, Fuels & Lubricants Meeting. SAE International, 2016. http://dx.doi.org/10.4271/2016-01-2238.

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Cotroneo, Joseph A., Tara A. Cole, and Douglas C. Hofer. "Aerodynamic Design and Prototype Testing of a New Line of High Efficiency, High Pressure, 50% Reaction Steam Turbines." In ASME Turbo Expo 2007: Power for Land, Sea, and Air. ASMEDC, 2007. http://dx.doi.org/10.1115/gt2007-27315.

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The aerodynamic design and prototype performance testing of a new line of high efficiency, high pressure (HP), 50% reaction steam turbines is described in some detail. Three designs were carried out that can be used in a repeating stage fashion to form high efficiency steam paths. The designs were performed employing a blade master concept. The masters can be aerodynamically scaled and cut to cover a wide range of applications while maintaining vector diagram integrity. Three equivalent prototype flow paths, one each for Gen 0, 1 and 2, masters were designed and tested in a Steam Turbine Test
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Le Cong, Tanh, and Philippe Dagaut. "Kinetics of Natural Gas, Natural Gas/Syngas Mixtures Oxidation and Effect of Burnt Gas Recirculation: Experimental and Detailed Modeling." In ASME Turbo Expo 2007: Power for Land, Sea, and Air. ASMEDC, 2007. http://dx.doi.org/10.1115/gt2007-27146.

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The oxidation of methane-based fuels was studied experimentally in a fused silica jet-stirred reactor (JSR) operating at 1–10 atm, over the temperature range 900-1400 K, from fuel-lean to fuel-rich conditions. Similar experiments were performed in presence of carbon dioxide or syngas (CO/H2). A previously proposed kinetic reaction mechanism updated for modeling the oxidation of hydrogen, CO, methane, methanol, formaldehyde, and natural gas over a wide range of conditions including JSR, flame, shock tube, and plug flow reactor was used. A detailed chemical kinetic modeling of the present experi
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Yang, Huateng, S. R. Krishnan, K. K. Srinivasan, and K. Clark Midkiff. "Sensitivity Analyses of NOx Formation in Micro-Pilot Ignited Natural Gas Engines." In ASME 2004 Internal Combustion Engine Division Fall Technical Conference. ASMEDC, 2004. http://dx.doi.org/10.1115/icef2004-0851.

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A sensitivity analysis of NOx formation in micro-pilot ignited natural gas dual fuel engines is performed based on a phenomenological combustion model. The model’s NOx formation mechanism incorporates a super-extended Zel’dovich mechanism (up to 43 reactions). The sensitivity analysis compares the contribution of each major reaction to NOx formation, and identifies the rate controlling NOx formation reactions. The formation rates for reactions involving NOx are also investigated to reveal the primary NOx formation paths. Results show that there are two main NOx formation paths both in the pack
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Naik, Chitralkumar V., Karthik V. Puduppakkam, and Ellen Meeks. "An Improved Core Reaction Mechanism for Saturated C0–C4 Fuels." In ASME 2011 Turbo Expo: Turbine Technical Conference and Exposition. ASMEDC, 2011. http://dx.doi.org/10.1115/gt2011-46705.

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Accurate chemistry models are required to predict the combustion behavior of different fuels, such as synthetic gaseous fuels and liquid jet fuels. A detailed reaction mechanism contains chemistry for all the molecular components in the fuel or its surrogates. Validation studies that compare model predictions with the data from fundamental combustion experiments under well defined conditions. Such fundamental experiments are least affected by the effect of transport on chemistry. Therefore they are the most reliable means for determining a reaction mechanism’s predictive capabilities. Followin
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Dagaut, Philippe, Guillaume Dayma, Florent Karsenty, and Zeynep Serinyel. "The Combustion of Synthetic Jet Fuels (Gas to Liquid and Coal to Liquid) and Multi-Component Surrogates: Experimental and Modeling Study." In ASME Turbo Expo 2015: Turbine Technical Conference and Exposition. American Society of Mechanical Engineers, 2015. http://dx.doi.org/10.1115/gt2015-42004.

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Research on synthetic jet fuels production and combustion has recently gained importance because they could help addressing security of supply and sustainable air transportation challenges. The combustion of a 100% Gas to Liquid from Shell (C10.45H23.06; M=148.44 g.mol−1; H/C=2.20; density=737.7 g L−1), a 100% vol. Coal to Liquid from Sasol (C11.06H21.6; M=154.32 g mol−1; H/C=1.95; density= 815.7 g L−1) and surrogates composed of various concentrations of n-decane iso-octane, n-propylcyclohexane, n-propylbenzene, and decalin, were studied in a jet-stirred reactor under the same conditions (tem
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Le Cong, Tanh, and Philippe Dagaut. "Effect of Water Vapor on the Kinetics of Combustion of Hydrogen and Natural Gas: Experimental and Detailed Modeling Study." In ASME Turbo Expo 2008: Power for Land, Sea, and Air. ASMEDC, 2008. http://dx.doi.org/10.1115/gt2008-50272.

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The dilution of fuels by exhausts gases (mainly CO, CO2 and H2O) affects the kinetics of combustion. This dilution is used in gas turbines and flameless combustor. It helps reducing pollutant emissions, particularly NOx. Therefore, it is useful to study the effect of such compounds on the kinetics of oxidation of fuels such as natural gas and hydrogen. The oxidation of hydrogen and that of methane were studied experimentally in a fused silica jet-stirred reactor (JSR) over the temperature range 800–1500 K, from fuel-lean to fuel-rich conditions. The experiments were repeated in presence of 10%
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Tsai, Fuh-Feng, and Masoud Mirtaheri. "Recovery of Joint Reaction Force for Real-Time Recursive Multibody Dynamics." In ASME 1997 Design Engineering Technical Conferences. American Society of Mechanical Engineers, 1997. http://dx.doi.org/10.1115/detc97/vib-4218.

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Abstract This paper proposes a formulation and parallel algorithm for the computation of all joint reaction forces in the recursive multibody dynamics. First, the Lagrange Multipliers associated with cut joints in each decoupled loop of a mechanical system are recovered. Then the joint reaction forces for the cut joints are computed directly using the obtained Lagrange Multipliers. After that, joint reaction forces associated with uncut joints are computed in backward computational paths, using synchronization in all junction nodes. A parallel algorithm for recovering reaction forces and torqu
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Doty, F. David, Glenn N. Doty, John P. Staab, and Laura L. Holte. "Toward Efficient Reduction of CO2 to CO for Renewable Fuels." In ASME 2010 4th International Conference on Energy Sustainability. ASMEDC, 2010. http://dx.doi.org/10.1115/es2010-90362.

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Three major challenges — grid stability, domestic oil limitations, and climate change — could all be addressed simultaneously by using off-peak electrical energy to recycle CO2 into liquid fuels (such as gasoline, jet fuel, and diesel). Simulations have shown that recent innovations should make it practical to reduce CO2 to CO at over 66% of theoretical efficiency limits. When combined with other process advances, it would then be possible to synthesize most hydrocarbons and alcohols from point-source CO2 and clean off-peak grid energy (wind or nuclear) at system efficiencies in the range of 5
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Reports on the topic "Reaction paths"

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Von Damm, K. L., and A. J. VandenBrook. Geochemical controls on shale groundwaters: Results of reaction path modeling. Office of Scientific and Technical Information (OSTI), 1989. http://dx.doi.org/10.2172/6428051.

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Stockman, H. W. PP: A graphics post-processor for the EQ6 reaction path code. Office of Scientific and Technical Information (OSTI), 1994. http://dx.doi.org/10.2172/10184633.

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Delany, J. M. Reaction of Topopah Spring tuff with J-13 water: a geochemical modeling approach using the EQ3/6 reaction path code. Office of Scientific and Technical Information (OSTI), 1985. http://dx.doi.org/10.2172/59915.

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Poston, David, and Patrick Mcclure. From DUFF to KRUSTY - The Path to Successful Reactor Development. Office of Scientific and Technical Information (OSTI), 2020. http://dx.doi.org/10.2172/1669077.

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Bartels, Ludwig. Surface Reactions Following Ultra Fast Substrate Excitation: A Path Towards Atomic Scale Resolution of High-temperature Reactions at Metal Surfaces. Defense Technical Information Center, 2010. http://dx.doi.org/10.21236/ada564034.

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Mattson, Earl, Robert Smith, Yoshiko Fujita, et al. Improved Geothermometry Through Multivariate Reaction-path Modeling and Evaluation of Geomicrobiological Influences on Geochemical Temperature Indicators: Final Report. Office of Scientific and Technical Information (OSTI), 2015. http://dx.doi.org/10.2172/1177234.

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Wolery, T. J., and S. A. Daveler. EQ6, a computer program for reaction path modeling of aqueous geochemical systems: Theoretical manual, user`s guide, and related documentation (Version 7.0); Part 4. Office of Scientific and Technical Information (OSTI), 1992. http://dx.doi.org/10.2172/138820.

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John Collins. Next Generation Nuclear Plant Project Technology Development Roadmaps: The Technical Path Forward for 750?800?C Reactor Outlet Temperature. Office of Scientific and Technical Information (OSTI), 2009. http://dx.doi.org/10.2172/963739.

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Morris, Christopher. Final Report for NFE-13-0019: Analysis of Muon Radiography of the Toshiba Nuclear Critical Assembly Reactor and Path Forward. Office of Scientific and Technical Information (OSTI), 2013. http://dx.doi.org/10.2172/1110308.

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An interactive code (NETPATH) for modeling NET geochemical reactions along a flow PATH. US Geological Survey, 1991. http://dx.doi.org/10.3133/wri914078.

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You might also be interested in the extended bibliographies on the topic 'Reaction paths' for particular source types:
Journal articles Dissertations / Theses Books
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