Relevant bibliographies by topics / Computational Reaction Kinetics

Contents

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

Academic literature on the topic 'Computational Reaction Kinetics'

Author: Grafiati
Published: 7 September 2023
Last updated: 31 July 2025

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Journal articles on the topic "Computational Reaction Kinetics"

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Christophorov, L. N. "Indirect Evidences of Conformational Regulation in Protein Reactions: How Much Can Be Learnt?" Ukrainian Journal of Physics 57, no. 7 (2012): 746. http://dx.doi.org/10.15407/ujpe57.7.746.

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Almost all reactions of proteins manifest deviations from the simple behaviour prescribed by standard (bio)chemical kinetics. This is caused by the extraordinary structural lability of protein macromolecules which is often not less important for the reaction efficiency than the properties of the active center. Unveiling the mechanisms of structural regulation encounters serious difficulties because of their hidden character, as either modern experiments or computational methods still fall short of monitoring simultaneously the reaction events and concomitant conformational changes, so that one
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König, Matthias. "cy3sabiork: A Cytoscape app for visualizing kinetic data from SABIO-RK." F1000Research 5 (July 18, 2016): 1736. http://dx.doi.org/10.12688/f1000research.9211.1.

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Kinetic data of biochemical reactions are essential for the creation of kinetic models of biochemical networks. One of the main resources of such information is SABIO-RK, a curated database for kinetic data of biochemical reactions and their related information. Despite the importance for computational modelling there has been no simple solution to visualize the kinetic data from SABIO-RK. In this work, I present cy3sabiork, an app for querying and visualization of kinetic data from SABIO-RK in Cytoscape. The kinetic information is accessible via a combination of graph structure and annotation
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Shishanov, Mikhail V., Ilya D. Tsvetkov, Dmitry V. Yashunin, et al. "KINETICS OF ANILINE-FORMALDEHYDE INTERACTION UNDER CONDITIONS OF HOMOGENEOUS CATALYSIS." ChemChemTech 67, no. 11 (2024): 55–62. https://doi.org/10.6060/ivkkt.20246711.7030.

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The work is devoted to the kinetic modeling of reactions for the production of 4,4-diaminodiphenylmethane (MDA) in the presence of a catalyst. FASHION is a solid substance from colorless to pale yellow in color with a faint odor. It is used on an industrial scale mainly for the manufacture of polyurethanes, which have many applications, for example, insulating materials in mail containers. MDA is also used for the manufacture of coating materials, adhesives, spandex fibers, dyes, and rubber. This product belongs to the categories of medium and low-tonnage industries, which determines its impor
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Menshutina, Natalia V., Igor V. Lebedev, Evgeniy A. Lebedev, Ratmir R. Dashkin, Mikhail V. Shishanov, and Maxim L. Burdeyniy. "STUDY AND MODELING 4,4'-DIAMINODIPHENYLMETHANE SYNTHESIS." IZVESTIYA VYSSHIKH UCHEBNYKH ZAVEDENII KHIMIYA KHIMICHESKAYA TEKHNOLOGIYA 64, no. 4 (2021): 100–103. http://dx.doi.org/10.6060/ivkkt.20216404.6314.

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The presented work is devoted to reactions of obtaining 4,4´-diaminodiphenylmethane in the presence of a catalyst. The work describes the importance of studying 4,4´-diaminodiphenylmethane obtaining process and possibility of cellular automata approach in modelling chemical reactions. Cellular automata model which allows to predict the kinetic curves of the studied 4,4´-diaminodiphenylmethane-obtaining reaction. Model reflects two processes that are observed in the system under study - the movement of reagents under the stirring and the reaction in the presence of a catalyst. The suggested mod
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Menshutina, Natalia, Igor Lebedev, Evgeniy Lebedev, et al. "Complex Modelling and Design of Catalytic Reactors Using Multiscale Approach—Part 2: Catalytic Reactions Modelling with Cellular Automata Approach." Computation 8, no. 4 (2020): 87. http://dx.doi.org/10.3390/computation8040087.

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The presented work is devoted to reactions of obtaining 4,4’-Diaminodiphenylmethane (MDA) in the presence of a catalyst model. The work describes the importance of studying the MDA obtaining process and the possibility of the cellular automata (CA) approach in the modelling of chemical reactions. The work suggests a CA-model that makes it possible to predict the kinetic curves of the studied MDA-obtaining reaction. The developed model was used to carry out computational experiments under the following different conditions—aniline:formaldehyde:catalyst ratios, stirrer speed, and reaction temper
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Ke, Wei, Guang-Jin Chen, and Daoyi Chen. "Methane–propane hydrate formation and memory effect study with a reaction kinetics model." Progress in Reaction Kinetics and Mechanism 45 (January 2020): 146867832090162. http://dx.doi.org/10.1177/1468678320901622.

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Although natural gas hydrates and hydrate exploration have been extensively studied for decades, the reaction kinetics and nucleation mechanism of hydrate formation is not fully understood. In its early stage, gas hydrate formation can be assumed to be an autocatalytic kinetic reaction with nucleation and initial growth. In this work, a reaction kinetics model has been established to form structure II methane–propane hydrate in an isochoric reactor. The computational model consists of six pseudo-elementary reactions for three dynamic processes: (1) gas dissolution into the bulk liquid, (2) a s
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Rosero Chicaíza, David Camilo, and Bibian A. Hoyos. "Reaction kinetic parameters for a distributed model of transport and reaction in Pd/Rh/CeZrO three-way catalytic converters." DYNA 86, no. 210 (2019): 216–23. http://dx.doi.org/10.15446/dyna.v86n210.78596.

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This paper presents a two-dimensional distributed model for the transport and reaction of combustion gases in channels of three-way catalytic converters, considering a detailed reaction kinetics with 16 chemical reactions in palladium and rhodium catalysts, and taking into account diffusive effects within the coating, to obtain a new set of reaction kinetic parameters that do not depend on the thickness of the coating. The model was solved using a finite volume method with a first order upwind scheme and simulations were conducted using computational fluid dynamics. The model with the new dist
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Yen, Shih-Wei, Wei-Hsin Chen, Jo-Shu Chang, Chun-Fong Eng, Salman Raza Naqvi, and Pau Loke Show. "Torrefaction Thermogravimetric Analysis and Kinetics of Sorghum Distilled Residue for Sustainable Fuel Production." Sustainability 13, no. 8 (2021): 4246. http://dx.doi.org/10.3390/su13084246.

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This study investigated the kinetics of isothermal torrefaction of sorghum distilled residue (SDR), the main byproduct of the sorghum liquor-making process. The samples chosen were torrefied isothermally at five different temperatures under a nitrogen atmosphere in a thermogravimetric analyzer. Afterward, two different kinetic methods, the traditional model-free approach, and a two-step parallel reaction (TPR) kinetic model, were used to obtain the torrefaction kinetics of SDR. With the acquired 92–97% fit quality, which is the degree of similarity between calculated and real torrefaction curv
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Huang, Sijia, Kangmin Kim, Grant M. Musgrave, et al. "Determining Michael acceptor reactivity from kinetic, mechanistic, and computational analysis for the base-catalyzed thiol-Michael reaction." Polymer Chemistry 12, no. 25 (2021): 3619–28. http://dx.doi.org/10.1039/d1py00363a.

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Varela, J. A., S. A. Vázquez, and E. Martínez-Núñez. "An automated method to find reaction mechanisms and solve the kinetics in organometallic catalysis." Chemical Science 8, no. 5 (2017): 3843–51. http://dx.doi.org/10.1039/c7sc00549k.

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A novel computational method based on a procedure combining accelerated direct dynamics with an efficient geometry-based post-processing algorithm is proposed for use in discovering reaction mechanisms and solving the kinetics of transition metal-catalyzed reactions.
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Dissertations / Theses on the topic "Computational Reaction Kinetics"

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Calderini, Danilo. "Kinetics and dynamics for chemical reactions in gas phase." Doctoral thesis, Scuola Normale Superiore, 2016. http://hdl.handle.net/11384/85818.

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A deep understanding of molecular reactions is a challenging task since the range of time and energy covered implies a wide and dense grid for the numerical representation of the reactive Hamiltonian. For a computational chemist, the accurate prediction of its value starting from the definition of reactants and products is fascinating and demanding, but can be extremely useful for further investigation and optimization problems. Several methods, all derived by the Transition State Theory, have been developed to avoid the computational cost of the Hamiltonian representation on a large, multid
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Rogge, Torben. "Experimental and Computational Studies on Ruthenium- and Manganese-Catalyzed C-H and C-C Activation." Doctoral thesis, Niedersächsische Staats- und Universitätsbibliothek Göttingen, 2019. http://hdl.handle.net/21.11130/00-1735-0000-0005-1298-B.

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Zhang, Jie. "Numerical Simulation of Flow in Ozonation Process." Scholar Commons, 2014. https://scholarcommons.usf.edu/etd/5161.

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In the last two decades, Computational Fluid Dynamics (CFD) has shown great potential as a powerful and cost-efficient tool to troubleshoot existing disinfection contactors and improve future designs for the water and wastewater treatment utilities. In the first part of this dissertation two CFD simulation methodologies or strategies for computing turbulent flow are evaluated in terms of the predicted hydraulic performance of contactors. In the LES (large eddy simulation) methodology, the more energetic, larger scales of the turbulence are explicitly computed or resolved by the grid. In the le
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Adhikari, Sudip. "Accelerating the Computation of Chemical Reaction Kinetics for Modeling Turbulent Reacting Flows." University of Akron / OhioLINK, 2017. http://rave.ohiolink.edu/etdc/view?acc_num=akron1510259399348102.

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Carruthers, Chris. "Kinetics of bimolecular exchange reactions: A computational approach." Thesis, University of Ottawa (Canada), 1992. http://hdl.handle.net/10393/7503.

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In order to better understand the kinetics of gas phase bimolecular exchange reactions a computer program has been written which allows easy exploration of the time dependent and vibrational level dependent details of this class of reactions. BIMSIM (for BIMolecular exchange reaction SIMulation) is intended as a very flexible "virtual laboratory" which can easily be configured and reconfigured for a wide range of different experiments (e.g., laser pulse or shock tube), different initial conditions (e.g., of temperature, reactant concentration, and molecular environment), for different reaction
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Gaidamauskaitė, Evelina. "Computational Modeling of Complex Reactions Kinetics in Biosensors." Doctoral thesis, Lithuanian Academic Libraries Network (LABT), 2011. http://vddb.laba.lt/obj/LT-eLABa-0001:E.02~2011~D_20111122_102523-68545.

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Biosensors are analytical devices made up of a combination of a biological entity, usually an enzyme, that recognizes a specific analyte (substrate) and the transducer that translates the biorecognition event into a signal. In order to create new types of biosensors the corresponding experimental studies are necessary. Computational experiments could very well replace very expensive physical ones. However, the multi-step character of a chemical reaction scheme must be considered and modeled accordingly. In this thesis such reaction schemes were studied in great details. Original mathematical m
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Remmert, Sarah M. "Reduced dimensionality quantum dynamics of chemical reactions." Thesis, University of Oxford, 2011. http://ora.ox.ac.uk/objects/uuid:7f96405f-105c-4ca3-9b8a-06f77d84606a.

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In this thesis a reduced dimensionality quantum scattering model is applied to the study of polyatomic reactions of type X + CH4 <--> XH + CH3. Two dimensional quantum scattering of the symmetric hydrogen exchange reaction CH3+CH4 <--> CH4+CH3 is performed on an 18-parameter double-Morse analytical function derived from ab initio calculations at the CCSD(T)/cc-pVTZ//MP2/cc-pVTZ level of theory. Spectator mode motion is approximately treated via inclusion of curvilinear or rectilinear projected zero-point energies in the potential surface. The close-coupled equations are solved using R-matrix p
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Alecu, Ionut M. "Kinetic studies and computational modeling of atomic chlorine reactions in the gas phase." Thesis, University of North Texas, 2009. https://digital.library.unt.edu/ark:/67531/metadc12071/.

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The gas phase reactions of atomic chlorine with hydrogen sulfide, ammonia, benzene, and ethylene are investigated using the laser flash photolysis / resonance fluorescence experimental technique. In addition, the kinetics of the reverse processes for the latter two elementary reactions are also studied experimentally. The absolute rate constants for these processes are measured over a wide range of conditions, and the results offer new accurate information about the reactivity and thermochemistry of these systems. The temperature dependences of these reactions are interpreted via the Arrhen
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Alecu, Ionut M. Marshall Paul. "Kinetic studies and computational modeling of atomic chlorine reactions in the gas phase." [Denton, Tex.] : University of North Texas, 2009. http://digital.library.unt.edu/ark:/67531/metadc12071.

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LUPI, Jacopo. "Computational strategies for the accurate thermochemistry and kinetics of gas-phase reactions." Doctoral thesis, Scuola Normale Superiore, 2022. https://hdl.handle.net/11384/125743.

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This PhD thesis focuses on the theoretical and computational modeling of gas phase chemical reactions, with a particular emphasis on astrophysical and atmospherical ones. The ability to accurately determine the rate coefficients of key elementary reactions is deeply connected to the accurate determination of geometrical parameters, vibrational frequencies and, even more importantly, electronic energies and zeropoint energy corrections of reactants, transition states, intermediates and products involved in the chemical reaction, together with a suitable choice of the statistical approach
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Books on the topic "Computational Reaction Kinetics"

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Radhakrishnan, Krishnan. LSENS: The NASA Lewis kinetics and sensitivity analysis code. National Aeronautics and Space Administration, Scientific and Technical Information Program Office ; aHanover, Md., 2000.

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European School on Computational Chemistry (1999 Perugia, Italy). Reaction and molecular dynamics: Proceedings of the European School on Computational Chemistry, Perugia, Italy, July (1999). Springer, 2000.

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A, Bittker David, and United States. National Aeronautics and Space Administration. Scientific and Technical Information Program., eds. LSENS: A general chemical kinetics and sensitivity analysis code for homogeneous gas-phase reactions. National Aeronautics and Space Administration, Office of Management, Scientific and Technical Information Program, 1994.

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United States. National Aeronautics and Space Administration, ed. Computed potential energy surfaces for chemical reactions: Semi-annual report for cooperative agreement NCC2-478 for the period January 1, 1988-June 30, 1988. The Institute, 1988.

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Eugene, Levin, and United States. National Aeronautics and Space Administration., eds. Computed potential energy surfaces for chemical reactions: Periodic research report for the period, January 1, 1993 - August 31, 1993 for cooperative agreement NCC2-478. National Aeronautics and Space Administration, 1993.

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United States. National Aeronautics and Space Administration., ed. Computed potential energy surfaces for chemical reactions: Semi-annual report for the period Jaunary 1, 1992 - June 30, 1992 ... Eloret Institute, 1992.

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Eugene, Levin, and United States. National Aeronautics and Space Administration., eds. Computed potential energy surfaces for chemical reactions: Periodic research report for the period, January 1, 1993 - August 31, 1993 for cooperative agreement NCC2-478. National Aeronautics and Space Administration, 1993.

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Center, Ames Research, and Eloret Institute, eds. Computed potential energy surfaces for chemical reactions: Final technical report for cooperative agreement NCC2-478 for the funding period July 1, 1987 - January 31, 1994. The Center, 1994.

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Center, Ames Research, and Eloret Institute, eds. Computed potential energy surfaces for chemical reactions: Final technical report for cooperative agreement NCC2-478 for the funding period July 1, 1987 - January 31, 1994. The Center, 1994.

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United States. National Aeronautics and Space Administration., ed. Computation of kinetics for the hydrogen/oxygen system using the thermodynamic method. National Aeronautics and Space Administration, 1996.

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Book chapters on the topic "Computational Reaction Kinetics"

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Winkelmann, Stefanie, and Christof Schütte. "Well-Mixed Stochastic Reaction Kinetics." In Stochastic Dynamics in Computational Biology. Springer International Publishing, 2020. http://dx.doi.org/10.1007/978-3-030-62387-6_1.

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Goddard, William A. "Extracting Reaction Kinetics for Complex Reaction Systems." In Computational Materials, Chemistry, and Biochemistry: From Bold Initiatives to the Last Mile. Springer International Publishing, 2021. http://dx.doi.org/10.1007/978-3-030-18778-1_49.

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Kosenkov, Dmytro, Yana Kholod, Leonid Gorb, and Jerzy Leszczynski. "Evaluation of Proton Transfer in DNA Constituents: Development and Application of Ab Initio Based Reaction Kinetics." In Challenges and Advances in Computational Chemistry and Physics. Springer Netherlands, 2010. http://dx.doi.org/10.1007/978-90-481-3034-4_7.

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Sayikli, Cigdem, and Elife Zerrin Bagci. "Limitations of Using Mass Action Kinetics Method in Modeling Biochemical Systems: Illustration for a Second Order Reaction." In Computational Science and Its Applications - ICCSA 2011. Springer Berlin Heidelberg, 2011. http://dx.doi.org/10.1007/978-3-642-21934-4_42.

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Rosi, Marzio, Dimitrios Skouteris, Nadia Balucani, et al. "Electronic Structure and Kinetics Calculations for the Si+SH Reaction, a Possible Route of SiS Formation in Star-Forming Regions." In Computational Science and Its Applications – ICCSA 2019. Springer International Publishing, 2019. http://dx.doi.org/10.1007/978-3-030-24302-9_22.

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Soboleva, I. V., E. M. Koltsova, and A. V. Jensa. "Industrial Case Study of Reaction Kinetics Applied for Continuous Dihydrate – Hemihydrate Method of P2O5 Production for Low Grade Phosphorites." In Advances in Computational Methods in Sciences and Engineering 2005 (2 vols). CRC Press, 2022. http://dx.doi.org/10.1201/9780429077166-207.

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Kubicki, James D., and Kevin M. Rosso. "Geochemical Kinetics via Computational Chemistry." In Molecular Modeling of Geochemical Reactions. John Wiley & Sons, Ltd, 2016. http://dx.doi.org/10.1002/9781118845226.ch11.

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Coutinho, Nayara D., Valter H. Carvalho-Silva, Heibbe C. B. de Oliveira, and Vincenzo Aquilanti. "The $$ {\mathbf{HI}}\,\varvec{ + }\,{\mathbf{OH}}\, \to \,{\mathbf{H}}_{{\mathbf{2}}} {\mathbf{O}}\, + \,{\mathbf{I}} $$ HI + OH → H 2 O + I Reaction by First-Principles Molecular Dynamics: Stereodirectional and anti-Arrhenius Kinetics." In Computational Science and Its Applications – ICCSA 2017. Springer International Publishing, 2017. http://dx.doi.org/10.1007/978-3-319-62404-4_22.

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Cossío, Fernando P. "Calculation of Kinetic Data Using Computational Methods." In Rate Constant Calculation for Thermal Reactions. John Wiley & Sons, Inc., 2011. http://dx.doi.org/10.1002/9781118166123.ch2.

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Dorning, Jack. "Nuclear Reactor Kinetics: 1934–1999 and Beyond." In Nuclear Computational Science. Springer Netherlands, 2009. http://dx.doi.org/10.1007/978-90-481-3411-3_8.

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Conference papers on the topic "Computational Reaction Kinetics"

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Shukla, Pavan K., Kaushik Das, Osvaldo Pensado, Debashis Basu, and Todd Mintz. "Model for Estimating of Flow-Accelerated Corrosion Rates through Pipe Bend in Nuclear Power Plants." In CORROSION 2013. NACE International, 2013. https://doi.org/10.5006/c2013-02611.

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Abstract Flow-Accelerated Corrosion (FAC) problems are encountered frequently in different components of both the primary and secondary cooling circuits of a pressurized water reactor, as well as in boiling water reactor nuclear power plants (NPPs). Several existing tools are available to predict FAC rates for simplified configurations, such as flow through straight pipes, based on empirical correlations. Their predictive capability is, however, limited for relatively complex configurations, such as pipe joints, T-sections, and sudden expansions. These configurations are widely encountered in
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Mirzaee Kakhki, Iman, Majid Charmchi, and Hongwei Sun. "Computational Investigation of Gallium Nitrite Ammonothermal Crystal Growth." In 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/ht2013-17506.

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This paper presents a rigorous approach to the simulation of the GaN growth process, which involves dissolution kinetics, transport by thermal convection and crystallization kinetics. So far, a wide range of numerical efforts have been published which provide valuable information on the flow field and temperature distribution in the hydrothermal crystal growth processes; however, no research has attempted to model the mass transfer in the nutrient porous basket nor did they present a modeling of the nutrient/mineralizers/solvent chemical reactions. In addition, the rate of crystallization was
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Chang, S. L., S. A. Lottes, C. Q. Zhou, and M. Petrick. "A Hybrid Technique for Coupling Chemical Kinetics and Hydrodynamics Computations in Multi-Phase Reacting Flow Systems." In ASME 1997 International Mechanical Engineering Congress and Exposition. American Society of Mechanical Engineers, 1997. http://dx.doi.org/10.1115/imece1997-0877.

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Abstract A hybrid technique to couple hydrodynamics and chemical kinetics calculations in a multi-phase, multi-species, turbulent reacting flow simulation has been developed. It divides a flow simulation into two parts: a reacting flow hydrodynamic simulation with a small but sufficient number of lumped reactions to compute flow field properties followed by a many subspecies (of order 10 to 100) reaction kinetics and transport calculation. This technique has been incorporated in a computational fluid dynamics (CFD) code to predict concentrations of many subspecies in a reacting flow where comp
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Rubin, Rachamim, Jacob Karni, and Jacob Yeheskel. "Chemical Kinetics Simulation of High Temperature Hydrocarbons Reforming in a Solar Reactor." In ASME 2003 International Solar Energy Conference. ASMEDC, 2003. http://dx.doi.org/10.1115/isec2003-44032.

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This study is aimed at developing a simulation model of a solar Volumetric reactor for hydrocarbon reforming, operating at high temperature and pressure. It will then be used to optimize the reactor design and analyze its performance. The model development utilizes previous and on-going experimental work on Volumetric receiver and catalyst development. The reaction’s kinetics are computed, using the CHEMKIN II simulation package. The chemical kinetic modeling of the relevant C-H-O system is based on: (i) Definition of the relevant computation domain and parameters: temperature, pressure, react
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Kapoor, Rajat, and Suresh Menon. "Computational Issues for Simulating Finite-Rate Kinetics in LES." In ASME Turbo Expo 2002: Power for Land, Sea, and Air. ASMEDC, 2002. http://dx.doi.org/10.1115/gt2002-30608.

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At present, large-eddy simulations (LES) of turbulent flames with multi-species finite-rate kinetics is computationally infeasible due to the enormous cost associated with computation of reaction kinetics in 3D flows. In a recent study, In-Situ Adaptive Tabulation (ISAT) and Artificial Neural Network (ANN) methodologies were developed for computing finite-rate kinetics in a cost effective manner. Although ISAT reduces the cost of direct integration considerably, the ISAT tables require significant on-line storage in memory and can continue to grow over multiple flow-through times (an essential
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Raji, K., and C. B. Sobhan. "A Computational Model for Predicting the Temperature Distribution Inside a CVD Reactor for Carbon Nanotube Synthesis." In ASME 2013 International Mechanical Engineering Congress and Exposition. American Society of Mechanical Engineers, 2013. http://dx.doi.org/10.1115/imece2013-64256.

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Chemical Vapor Deposition (CVD) is the cheapest method among various synthesis techniques of Carbon Nanotube (CNT). However, an optimal design of CVD systems encounters a lot of challenges due to the complexity of the reaction process and the energy interactions involved. Optimal designs can be evolved only on the basis of a good theoretical analysis of the CVD system, solving the governing equations of the physical phenomena, to predict the conditions inside the furnace. The work reported here investigates the reacting flow dynamics and temperature distributions inside the CVD reactor during
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Gkantonas, Savvas, Sandeep Jella, Salvatore Iavarone, Philippe Versailles, Epaminondas Mastorakos, and Gilles Bourque. "Estimation of Autoignition Propensity in Aeroderivative Gas Turbine Premixers Using Incompletely Stirred Reactor Network Modelling." In ASME Turbo Expo 2022: Turbomachinery Technical Conference and Exposition. American Society of Mechanical Engineers, 2022. http://dx.doi.org/10.1115/gt2022-79904.

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Abstract The study of autoignition propensity in premixers for gas turbines is critical for their safe operation and design. Although premixers can be analysed using reacting Computational Fluid Dynamics (CFD) coupled with detailed autoignition chemical kinetics, it is essential to also develop methods with lower computational cost to be able to explore more geometries and operating conditions during the design process. This paper presents such an approach based on Incompletely Stirred Reactor Network (ISRN) modelling. This method uses a CFD solution of a non-reacting flow and subsequently est
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Park, Ji-Woong, Yuanjiang Pei, Yu Zhang, Anqi Zhang, and Sibendu Som. "Optimizing Hydrogen Kinetics for Zero-Carbon Emission Transport Technologies." In International Petroleum Technology Conference. IPTC, 2022. http://dx.doi.org/10.2523/iptc-22395-ms.

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Abstract To achieve carbon neutral ambition, hydrogen (H2) has recently received significant attention as a zerocarbon fuel for internal combustion engines (ICEs) across transportation sectors. As a critical element in the analysis-led design process, a hydrogen kinetic mechanism needs to be thoroughly evaluated to support the development of high-efficiency H2-ICE combustion system concepts. In this study, recently published H2 kinetic mechanisms were reviewed and down-selected for evaluations against available laboratory data in ignition delay time (IDT) and laminar flame speed (LFS) measurem
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Goudy, Sean, S. O. Bade Shrestha, and Iskender Sahin. "1-D Computational Model of a PEM Fuel Cell Using Reaction Rate Law Kinetics to Model the Consumption of Hydrogen at the Anode." In ASME 2008 6th International Conference on Fuel Cell Science, Engineering and Technology. ASMEDC, 2008. http://dx.doi.org/10.1115/fuelcell2008-65118.

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Computational models of Polymer Electrolyte Membrane (PEM) fuel cell have historically simulated the anode side reaction assuming the system is mass transfer limited. Specifically, the models assume that the hydrogen gas mass transfer rate is much slower than the reaction rate. Although this assumption makes computational simulations easier, the model does not accurately describe the system. This model introduces a novel method of simulating the anode side reaction. Specifically, the model uses the reaction rate law kinetics of hydrogen gas adsorption onto the platinum electrode and the subseq
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N’dri, Narcisse, Wei Shyy, Roger Tran-Son-Tay, and H. S. Udaykumar. "A Multi-Scale Model for Cell Adhesion and Deformation." In ASME 2000 International Mechanical Engineering Congress and Exposition. American Society of Mechanical Engineers, 2000. http://dx.doi.org/10.1115/imece2000-2069.

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Abstract A multi-scale computational approach for studying the adhesion kinetics and deformation of a cell on a substrate is presented. This method breaks the computational work into two separate but interrelated domains. At the cellular level, a continuum model satisfying the field equations for momentum transfer and mass continuity is adopted. At the receptor-ligand or molecular level, the bond force is mechanically represented by a spring, and the formation and dissociation of bonds are characterized by a reversible two-body kinetic model. The model demonstrates that as the reverse reaction
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Reports on the topic "Computational Reaction Kinetics"

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Battaglia, Francine, Foster Agblevor, Michael Klein, and Reza Sheikhi. Investigation of Coal-biomass Catalytic Gasification using Experiments, Reaction Kinetics and Computational Fluid Dynamics. Office of Scientific and Technical Information (OSTI), 2015. http://dx.doi.org/10.2172/1329004.

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Gu, Tianbao, Samuel Simon Araya, and Vincenzo Liso. CFD Modeling of NH3 Synthesis on Ru-Based Catalyst for Hydrogen Storage and Transport. Aalborg University, 2024. https://doi.org/10.54337/aau772652211.

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Hydrogen is often considered as a promising alternative to fossil fuels, however its low boiling point and diffusivity cause a huge challenge for storage and transport. Therefore an alternative fuel like ammonia, containing 17 wt.% hydrogen with a higher boiling point, seems a very promising solution for hydrogen storage and transport. In this paper, ammonia synthesis via the most widely used Haber-Bosch process has been investigated. A computational fluid dynamics (CFD) model is developed for a lab-scale reactor, incorporating the modified Temkin kinetic model describing the complex catalytic
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