Relevant bibliographies by topics / Catalytic reaction dynamics

Academic literature on the topic 'Catalytic reaction dynamics'

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Published: 6 September 2023

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Journal articles on the topic "Catalytic reaction dynamics"

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Sun, Juan-Juan, Qi-Yuan Fan, Xin Jin, Jing-Li Liu, Tong-Tong Liu, Bin Ren, and Jun Cheng. "Size-dependent phase transitions boost catalytic activity of sub-nanometer gold clusters." Journal of Chemical Physics 156, no. 14 (April 14, 2022): 144304. http://dx.doi.org/10.1063/5.0084165.

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The characterization and identification of the dynamics of cluster catalysis are crucial to unraveling the origin of catalytic activity. However, the dynamical catalytic effects during the reaction process remain unclear. Herein, we investigate the dynamic coupling effect of elementary reactions with the structural fluctuations of sub-nanometer Au clusters with different sizes using ab initio molecular dynamics and the free energy calculation method. It was found that the adsorption-induced solid-to-liquid phase transitions of the cluster catalysts give rise to abnormal entropy increase, facilitating the proceeding of reaction, and this phase transition catalysis exists in a range of clusters with different sizes. Moreover, clusters with different sizes show different transition temperatures, resulting in a non-trivial size effect. These results unveil the dynamic effect of catalysts and help understand cluster catalysis to design better catalysts rationally.
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SA, Hosseini. "CFD Simulation of Catalytic Cracking of n-Heptane in a Fixed Bed Reactor." Petroleum & Petrochemical Engineering Journal 4, no. 2 (2020): 1–8. http://dx.doi.org/10.23880/ppej-16000220.

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This work aims to three-dimension computational fluid dynamics (CFD) simulation of n-heptane catalytic cracking in fixed bed reactor (L=0.80 m) and to promote the cracking model of n-heptane using CFD. The catalyst granules were located in middle section of the reactor. The reaction scheme of n-heptane catalytic cracking was involved one primary reaction and 24 secondary reactions. Catalytic cracking process with a model of 25 molecular reactions was simulated by Fluent 6.0 software. The ratio of tube-to-particle diameter was considered N=2. The contours of coke deposition rate, vorticity, velocity and coke precursors and their relations along the reactor were predicted and discussed.
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Dasgupta, Medhanjali, Dominik Budday, Saulo H. P. de Oliveira, Peter Madzelan, Darya Marchany-Rivera, Javier Seravalli, Brandon Hayes, et al. "Mix-and-inject XFEL crystallography reveals gated conformational dynamics during enzyme catalysis." Proceedings of the National Academy of Sciences 116, no. 51 (December 4, 2019): 25634–40. http://dx.doi.org/10.1073/pnas.1901864116.

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How changes in enzyme structure and dynamics facilitate passage along the reaction coordinate is a fundamental unanswered question. Here, we use time-resolved mix-and-inject serial crystallography (MISC) at an X-ray free electron laser (XFEL), ambient-temperature X-ray crystallography, computer simulations, and enzyme kinetics to characterize how covalent catalysis modulates isocyanide hydratase (ICH) conformational dynamics throughout its catalytic cycle. We visualize this previously hypothetical reaction mechanism, directly observing formation of a thioimidate covalent intermediate in ICH microcrystals during catalysis. ICH exhibits a concerted helical displacement upon active-site cysteine modification that is gated by changes in hydrogen bond strength between the cysteine thiolate and the backbone amide of the highly strained Ile152 residue. These catalysis-activated motions permit water entry into the ICH active site for intermediate hydrolysis. Mutations at a Gly residue (Gly150) that modulate helical mobility reduce ICH catalytic turnover and alter its pre-steady-state kinetic behavior, establishing that helical mobility is important for ICH catalytic efficiency. These results demonstrate that MISC can capture otherwise elusive aspects of enzyme mechanism and dynamics in microcrystalline samples, resolving long-standing questions about the connection between nonequilibrium protein motions and enzyme catalysis.
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Hazra, Jagadish P., Nisha Arora, Amin Sagar, Shwetha Srinivasan, Abhishek Chaudhuri, and Sabyasachi Rakshit. "Force-activated catalytic pathway accelerates bacterial adhesion against flow." Biochemical Journal 475, no. 16 (August 29, 2018): 2611–20. http://dx.doi.org/10.1042/bcj20180358.

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Mechanical cues often influence the factors affecting the transition states of catalytic reactions and alter the activation pathway. However, tracking the real-time dynamics of such activation pathways is limited. Using single-molecule trapping of reaction intermediates, we developed a method that enabled us to perform one reaction at one site and simultaneously study the real-time dynamics of the catalytic pathway. Using this, we showed single-molecule calligraphy at nanometer resolution and deciphered the mechanism of the sortase A enzymatic reaction that, counter-intuitively, accelerates bacterial adhesion under shear tension. Our method captured a force-induced dissociation of the enzyme–substrate bond that accelerates the forward reaction 100×, proposing a new mechano-activated catalytic pathway. In corroboration, our molecular dynamics simulations in the presence of force identified a force-induced conformational switch in the enzyme that accelerates proton transfer between CYS184 (acceptor) and HIS120 (donor) catalytic dyads by reducing the inter-residue distances. Overall, the present study opens up the possibility of studying the influence of factors affecting transition states in real time and paves the way for the rational design of enzymes with enhanced efficiency.
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Kristoffersen, Henrik H., Tejs Vegge, and Heine Anton Hansen. "OH formation and H2 adsorption at the liquid water–Pt(111) interface." Chemical Science 9, no. 34 (2018): 6912–21. http://dx.doi.org/10.1039/c8sc02495b.

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The liquid water–Pt(111) interface is studied with constant temperature ab initio molecular dynamics to explore the importance of liquid water dynamics on catalytic reactions such as the oxygen reduction reaction in PEM fuel cells.
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He, Yang, Jin-Cheng Liu, Langli Luo, Yang-Gang Wang, Junfa Zhu, Yingge Du, Jun Li, Scott X. Mao, and Chongmin Wang. "Size-dependent dynamic structures of supported gold nanoparticles in CO oxidation reaction condition." Proceedings of the National Academy of Sciences 115, no. 30 (July 9, 2018): 7700–7705. http://dx.doi.org/10.1073/pnas.1800262115.

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Gold (Au) catalysts exhibit a significant size effect, but its origin has been puzzling for a long time. It is generally believed that supported Au clusters are more or less rigid in working condition, which inevitably leads to the general speculation that the active sites are immobile. Here, by using atomic resolution in situ environmental transmission electron microscopy, we report size-dependent structure dynamics of single Au nanoparticles on ceria (CeO2) in CO oxidation reaction condition at room temperature. While large Au nanoparticles remain rigid in the catalytic working condition, ultrasmall Au clusters lose their intrinsic structures and become disordered, featuring vigorous structural rearrangements and formation of dynamic low-coordinated atoms on surface. Ab initio molecular-dynamics simulations reveal that the interaction between ultrasmall Au cluster and CO molecules leads to the dynamic structural responses, demonstrating that the shape of the catalytic particle under the working condition may totally differ from the shape under the static condition. The present observation provides insight on the origin of superior catalytic properties of ultrasmall gold clusters.
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WILLIAMS, G. S. BLAIR, AFTAB M. HOSSAIN, SHIYING SHANG, DAVID E. KRANBUEHL, and CAREY K. BAGDASSARIAN. "EVOLUTION OF A CATALYTICALLY EFFECTIVE MODEL ENZYME: THE IMPORTANCE OF TUNED CONFORMATIONAL FLUCTUATIONS." Journal of Theoretical and Computational Chemistry 02, no. 03 (September 2003): 323–34. http://dx.doi.org/10.1142/s0219633603000586.

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Possible causal connections between the dynamics of a thermally fluctuating model enzyme molecule and catalysis are explored. The model is motivated by observations from experiment and simulation that amino acid residues residing in different enzymatic domains may show markedly different degrees of conformational freedom. Consequently, we are interested in the catalytic efficacy of an enzyme as a function of long-range many-atom cooperative effects resulting from strong, moderate, and weak interactions between enzymatic residues. Here we show and quantify through molecular dynamics simulations how the number and distribution of these interactions affects an enzyme's conformational fluctuation dynamics and its effectiveness as a catalyst. For any given distribution of "stiff" and "loose" enzymatic domains, catalytic fitness is defined as the number of chemical events — specifically the number of times a catalytic residue and substrate surmount a chemical reaction barrier — during molecular dynamics simulation. Through mutation, recombination, and a selection procedure following the ideas of Darwinian evolution, a genetic algorithm drives a population of enzyme molecules to greater catalytic fitness by modifying the mix of stiff and loose interactions. Approximately 30,000 different enzyme molecules are generated by the genetic algorithm — each with a unique number and distribution of strong, moderate, and weak inter-residue interactions. While the catalytically least fit enzyme exhibits 16 chemical events, the fittest boasts 253. That point mutations far from the active-site chemistry in the fittest enzyme have a strong effect on the number of chemical events suggests that catalysis depends, in part, on long-range many-atom globally correlated dynamical fluctuations.
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Fan, Rong, Parsa Habibi, Johan T. Padding, and Remco Hartkamp. "Coupling mesoscale transport to catalytic surface reactions in a hybrid model." Journal of Chemical Physics 156, no. 8 (February 28, 2022): 084105. http://dx.doi.org/10.1063/5.0081829.

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In heterogeneous catalysis, reactivity and selectivity are not only influenced by chemical processes occurring on catalytic surfaces but also by physical transport phenomena in the bulk fluid and fluid near the reactive surfaces. Because these processes take place at a large range of time and length scales, it is a challenge to model catalytic reactors, especially when dealing with complex surface reactions that cannot be reduced to simple mean-field boundary conditions. As a particle-based mesoscale method, Stochastic Rotation Dynamics (SRD) is well suited for studying problems that include both microscale effects on surfaces and transport phenomena in fluids. In this work, we demonstrate how to simulate heterogeneous catalytic reactors by coupling an SRD fluid with a catalytic surface on which complex surface reactions are explicitly modeled. We provide a theoretical background for modeling different stages of heterogeneous surface reactions. After validating the simulation method for surface reactions with mean-field assumptions, we apply the method to non-mean-field reactions in which surface species interact with each other through a Monte Carlo scheme, leading to island formation on the catalytic surface. We show the potential of the method by simulating a more complex three-step reaction mechanism with reactant dissociation.
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Park, Jae-Hyun, Ji-Hye Yun, Yingchen Shi, Jeongmin Han, Xuanxuan Li, Zeyu Jin, Taehee Kim, et al. "Non-Cryogenic Structure and Dynamics of HIV-1 Integrase Catalytic Core Domain by X-ray Free-Electron Lasers." International Journal of Molecular Sciences 20, no. 8 (April 20, 2019): 1943. http://dx.doi.org/10.3390/ijms20081943.

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HIV-1 integrase (HIV-1 IN) is an enzyme produced by the HIV-1 virus that integrates genetic material of the virus into the DNA of infected human cells. HIV-1 IN acts as a key component of the Retroviral Pre-Integration Complex (PIC). Protein dynamics could play an important role during the catalysis of HIV-1 IN; however, this process has not yet been fully elucidated. X-ray free electron laser (XFEL) together with nuclear magnetic resonance (NMR) could provide information regarding the dynamics during this catalysis reaction. Here, we report the non-cryogenic crystal structure of HIV-1 IN catalytic core domain at 2.5 Å using microcrystals in XFELs. Compared to the cryogenic structure at 2.1 Å using conventional synchrotron crystallography, there was a good agreement between the two structures, except for a catalytic triad formed by Asp64, Asp116, and Glu152 (DDE) and the lens epithelium-derived growth factor binding sites. The helix III region of the 140–153 residues near the active site and the DDE triad show a higher dynamic profile in the non-cryogenic structure, which is comparable to dynamics data obtained from NMR spectroscopy in solution state.
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Sekizawa, O., T. Uruga, Y. Takagi, K. Nitta, K. Kato, H. Tanida, K. Uesugi, et al. "SPring-8 BL36XU: Catalytic Reaction Dynamics for Fuel Cells." Journal of Physics: Conference Series 712 (May 2016): 012142. http://dx.doi.org/10.1088/1742-6596/712/1/012142.

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Dissertations / Theses on the topic "Catalytic reaction dynamics"

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Gelß, Patrick [Verfasser]. "The Tensor-Train Format and Its Applications : Modeling and Analysis of Chemical Reaction Networks, Catalytic Processes, Fluid Flows, and Brownian Dynamics / Patrick Gelß." Berlin : Freie Universität Berlin, 2017. http://d-nb.info/1140487140/34.

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Yun, Thomas. "Fuel reformation and hydrogen generation in variable volume membrane batch reactors with dynamic liquid fuel introduction." Diss., Georgia Institute of Technology, 2015. http://hdl.handle.net/1853/53550.

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In recent years, the need for high performance power sources has increased dramatically with the proliferation of ultra-compact electronic systems for mobile communication, man-portable and versatile military equipment, and electric vehicles. Volume- and mass- based power density are two of the most important performance metrics for portable power sources, including hydrogen generating fuel reforming systems (onboard) for hydrogen fuel cells. Two innovative multifunctional reactor concepts, CO2/H2 Active Membrane Piston (CHAMP) and Direct Droplet Impingement Reactor (DDIR), are combined for the purpose of hydrogen generating fuel reforming system (onboard) for fuel cells. In CHAMP-DDIR, a liquid fuel mixture is pulse-injected onto the heated catalyst surface for rapid flash volatilization and on-the-spot reaction, and a hydrogen selective membrane is collocated with the catalyst to reduce the diffusion distance for hydrogen transport from the reaction zone to the separation site. CHAMP-DDIR allows dynamic variation of the reactor volume to optimally control the residence time and reactor conditions, such as pressure and temperature, thus improving both the reaction and separation processes. A comprehensive CHAMP-DDIR model, which couples key physical processes including 1) catalytic chemical reactions, 2) hydrogen separation/permeation at membrane, 3) liquid fuel evaporation, and 4) heat and mass transport, has been developed to investigate the behavior of this novel reactor system, aiming at maximizing the volumetric power density of hydrogen generation from methanol/water liquid fuel. The relationships between system design parameters and the rate-limiting process(es), i.e., reaction, permeation, and transport, which govern reactor output, have identified. Experimental characterization of the prototype reactor has been performed for laboratory demonstration of the concept and model validation. Both model predictions and experiments successfully demonstrate the unique practical performance improvements of CHAMP-DDIR through combining time-modulated fuel introduction and the active change of reactor volume/pressure. This work has led to a number of fundamental insights and development of engineering guidelines for design and operation of CHAMP-DDIR class of reactors, which can be extended to a broad range of fuels and diverse practical applications.
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Pham, Van Tuyet. "The synthesis and reactions of chiral 1,3,2-oxazaphospholane derivations : kinetic and mechanistic studies of polyether omega-phase catalyzed reactions of potassium cyanide with benzyl bromide in non-polar, aprotic solvent toluene." Diss., Georgia Institute of Technology, 1987. http://hdl.handle.net/1853/27416.

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Fusion, Joe. "The Role of Environmental Dynamics in the Emergence of Autocatalytic Networks." PDXScholar, 2015. https://pdxscholar.library.pdx.edu/open_access_etds/2458.

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For life to arise from non-life, a metabolism must emerge and maintain itself, distinct from its environment. One line of research seeking to understand this emergence has focused on models of autocatalytic reaction networks (ARNs) and the conditions that allow them to approximate metabolic behavior. These models have identified reaction parameters from which a proto-metabolism might emerge given an adequate matter-energy flow through the system. This dissertation extends that research by answering the question: can dynamically structured interactions with the environment promote the emergence of ARNs? This question was inspired by theories that place the origin of life in contexts such as diurnal or tidal cycles. To answer it, an artificial chemistry system with ARN potential was implemented in the dissipative particle dynamics (DPD) modeling paradigm. Unlike differential equation (DE) models favored in prior ARN research, the DPD model is able to simulate environmental dynamics interacting with discrete particles, spatial heterogeneity, and rare events. This dissertation first presents a comparison of the DPD model to published DE results, showing qualitative similarity with some interesting differences. Multiple examples are then provided of dynamically changing flows from the environment that promote emergent ARNs more than constant flows. These include specific cycles of energy and mass flux that consistently increase metrics for ARN concentration and mass focusing. The results also demonstrate interesting nonlinear interactions between the system and cycle amplitude and period. These findings demonstrate the relevance that environmental dynamics has to ARN research and the potential for broader application as well.
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Kumar, Ankan. "Physical Models and Computational Algorithms for Simulation of Catalytic Monolithic Reactors." The Ohio State University, 2009. http://rave.ohiolink.edu/etdc/view?acc_num=osu1230142666.

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Larsson, Rikard. "Reversible Sulfur Reactions in Pre-Equilibrated and Catalytic Self-Screening Dynamic Combinatorial Chemistry Protocols." Licentiate thesis, Stockholm, 2006. http://urn.kb.se/resolve?urn=urn:nbn:se:kth:diva-3917.

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LIN, PENG. "Enzyme cascade reactions on 3D DNA scaffold with dynamic shape transformation." Doctoral thesis, Kyoto University, 2021. http://hdl.handle.net/2433/265209.

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京都大学
新制・課程博士
博士(エネルギー科学)
甲第23437号
エネ博第424号
新制||エネ||81(附属図書館)
京都大学大学院エネルギー科学研究科エネルギー基礎科学専攻
(主査)教授 森井 孝, 教授 佐川 尚, 教授 片平 正人
学位規則第4条第1項該当
Doctor of Energy Science
Kyoto University
DFAM
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Vongvilai, Pornrapee. "Dynamic Covalent Resolution: Applications in System Screening and Asymmetric Synthesis." Doctoral thesis, Stockholm : Skolan för kemivetenskap, Kungliga Tekniska högskolan, 2009. http://urn.kb.se/resolve?urn=urn:nbn:se:kth:diva-11200.

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Raymand, David. "Surface and Interface Studies of ZnO using Reactive Dynamics Simulation." Doctoral thesis, Uppsala universitet, Strukturkemi, 2010. http://urn.kb.se/resolve?urn=urn:nbn:se:uu:diva-129304.

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About 90% of all chemicals are produced with the help of catalysts, substances with the ability to accelerate reactions without being consumed. Metal oxides play a prominent role in catalysis, since they are able to act reversibly in many chemical processes. Zink oxide (ZnO) is used to catalyse a number of industrially important reactions. For many of these reactions water is present as a reactant, product, or byproduct. The surface structure has a significant impact on the catalytic activity. However, currently, no experimental method simultaneously offers the spatial and temporal resolution to directly follow a catalytic process. This thesis explores surface structure dependent dynamical behavior for ZnO surfaces, nanoparticles, and water interfaces, using the computational chemistry method Molecular Dynamics, which enables detailed studies of structural and dynamical processes. Quantum mechanical (QM) calculations have been performed to obtain the energetics of the materials as a function of structure. This data has been used to parametrize reactive force-fields (ReaxFF), since the catalytic processes require both far larger and longer simulations than the capabilities of QM calculations on current computers. The simulations show that when steps are present on the surface, during crystal growth of ZnO, the creation of energetically favorable structures is accelerated. At the ZnO - water interface, structures that favor hydrogen bonding is promoted. At low, monolayer, coverage water adsorbs both molecularly and dissociatively, whereas at high coverage dissociated adsorption is favored. During evaporation from the monolayers, the ratio of dissociated and molecular water is preserved. Surface steps stabilizes the dissociated state as well as increases the rate of dissociation. The dynamical properties of ZnO nanoparticles were explored using Raman measurements and simulation. In both simulation and experiment certain vibrations were suppressed in the nanoparticles, compared to bulk. The simulations show that a narrow surface region lack the bulk-specific vibrations.
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Lorenzo, Maria Ortega. "Complexities and dynamics of the enantioselective site in heterogeneous catalysis : tartaric acid and methylacetoacetate on Cu(110)." Thesis, University of Liverpool, 1999. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.366724.

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Books on the topic "Catalytic reaction dynamics"

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F, Froment Gilbert, and Waugh K. C, eds. Dynamics of surfaces and reaction kinetics in heterogeneous catalysis: Proceedings of the international symposium, Antwerp, Belgium, September 15-17, 1997. Amsterdam: Elsevier, 1997.

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Nauman, E. B. Chemical reactor design, optimization, and scaleup. 2nd ed. Hoboken, N.J: Wiley, 2008.

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Chemical reactor design, optimization, and scaleup. New York: McGraw-Hill, 2002.

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1989), Tutzing-Symposion (27th. Instationary processes and dynamic experimental methods in catalysis, electrochemistry, and corrosion: Papers of the 27th Tutzing Symposium, March 06-09, 1989. Weinheim, Federal Republic of Germany: VCH, 1989.

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Succi, Sauro. Lattice Boltzmann for reactive flows. Oxford University Press, 2018. http://dx.doi.org/10.1093/oso/9780199592357.003.0026.

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The dynamics of reactive flows lies at the heart of several important applications, such as combustion, heterogeneous catalysis, pollutant conversion, pattern formation in biology and many others. In general, LB is well suited to describe reaction-diffusion applications with flowing species. This chapter provides the basic guidelines to include reactive phenomena within the LBE formalism. Reactive flows obey the usual fluid equations, augmented with a reactive source term, accounting for species transformations due to chemical reactions. Such term comes typically in the form of a polynomial product of the mass densities of the reacting species.
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Chemical Kinetics and Reaction Dynamics. Springer, 2006.

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Tanaka, Ken-ichi. Dynamic Chemical Processes on Solid Surfaces: Chemical Reactions and Catalysis. Springer, 2017.

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Tanaka, Ken-ichi. Dynamic Chemical Processes on Solid Surfaces: Chemical Reactions and Catalysis. Springer, 2017.

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Tanaka, Ken-ichi. Dynamic Chemical Processes on Solid Surfaces: Chemical Reactions and Catalysis. Springer, 2018.

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Froment, G. F., and K. C. Waugh. Dynamics of Surfaces and Reaction Kinetics in Heterogeneous Catalysis. Elsevier Science & Technology Books, 1997.

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Book chapters on the topic "Catalytic reaction dynamics"

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Duncan, T. M. "The Study of Dynamics at Catalytic Surfaces with Nuclear Magnetic Resonance Spectroscopy." In Elementary Reaction Steps in Heterogeneous Catalysis, 221–41. Dordrecht: Springer Netherlands, 1993. http://dx.doi.org/10.1007/978-94-011-1693-0_13.

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Arora, Karunesh, and Charles L. Brooks. "Multiple Intermediates, Diverse Conformations, and Cooperative Conformational Changes Underlie the Catalytic Hydride Transfer Reaction of Dihydrofolate Reductase." In Dynamics in Enzyme Catalysis, 165–87. Berlin, Heidelberg: Springer Berlin Heidelberg, 2013. http://dx.doi.org/10.1007/128_2012_408.

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Haller, Gary L., and George W. Coulston. "Dynamics of Heterogeneously Catalyzed Reactions." In Catalysis, 131–83. Berlin, Heidelberg: Springer Berlin Heidelberg, 1991. http://dx.doi.org/10.1007/978-3-642-75956-7_3.

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Holloway, S. "Reaction Dynamics at Surfaces." In Elementary Reaction Steps in Heterogeneous Catalysis, 341–58. Dordrecht: Springer Netherlands, 1993. http://dx.doi.org/10.1007/978-94-011-1693-0_21.

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Janardhanan, Vinod M., and Olaf Deutschmann. "Computational Fluid Dynamics of Catalytic Reactors." In Modeling and Simulation of Heterogeneous Catalytic Reactions, 251–82. Weinheim, Germany: Wiley-VCH Verlag GmbH & Co. KGaA, 2011. http://dx.doi.org/10.1002/9783527639878.ch8.

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Groß, Axel. "Dynamics of Reactions at Surfaces." In Modeling and Simulation of Heterogeneous Catalytic Reactions, 39–70. Weinheim, Germany: Wiley-VCH Verlag GmbH & Co. KGaA, 2011. http://dx.doi.org/10.1002/9783527639878.ch2.

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Schwartz, Steven D. "Protein Dynamics and the Enzymatic Reaction Coordinate." In Dynamics in Enzyme Catalysis, 189–208. Berlin, Heidelberg: Springer Berlin Heidelberg, 2013. http://dx.doi.org/10.1007/128_2012_412.

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Christmann, K., and G. Ertl. "Surface Structure and Reaction Dynamics in Catalysis." In Catalyst Characterization Science, 222–37. Washington, DC: American Chemical Society, 1985. http://dx.doi.org/10.1021/bk-1985-0288.ch020.

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Coulston, George W., and Gary L. Haller. "The Dynamics of Alkane Adsorption on Metals." In Elementary Reaction Steps in Heterogeneous Catalysis, 197–219. Dordrecht: Springer Netherlands, 1993. http://dx.doi.org/10.1007/978-94-011-1693-0_12.

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Houben, J. L. "Introduction to the Basic Concepts in Reaction Dynamics." In The Enzyme Catalysis Process, 275–82. Boston, MA: Springer US, 1989. http://dx.doi.org/10.1007/978-1-4757-1607-8_18.

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Conference papers on the topic "Catalytic reaction dynamics"

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Chumakov, Gennadii A., Natalia A. Chumakova, Theodore E. Simos, George Psihoyios, and Ch Tsitouras. "Modeling of Chaotic Dynamics in a Heterogeneous Catalytic Reaction." In NUMERICAL ANALYSIS AND APPLIED MATHEMATICS: International Conference on Numerical Analysis and Applied Mathematics 2009: Volume 1 and Volume 2. AIP, 2009. http://dx.doi.org/10.1063/1.3241444.

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Kirovskaya, I. A., E. V. Mironova, and T. L. Bukashkina. "Comparative adsorption and catalytic properties of CDSE-CDTE system components in carbon oxide (II) oxidation reaction." In 2014 Dynamics of Systems, Mechanisms and Machines (Dynamics). IEEE, 2014. http://dx.doi.org/10.1109/dynamics.2014.7005664.

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Takeuchi, Y., F. Jin, H. Enomoto, and K. Tohji. "Application of Acid Catalytic Hydrothermal Reaction to Conversion of Carbohydrate Biomass into Valuable Substances." In WATER DYANMICS: 4th International Workshop on Water Dynamics. AIP, 2007. http://dx.doi.org/10.1063/1.2721278.

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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 complex chemical reactions take place, and it can be applied to many applications such as combustors. The application presented in this paper is the flow simulation of a fluid catalytic cracking (FCC) riser reactor. Applying the technique in the FCC riser application has shown that it can be used to identify critical processes and operating parameters including the trends and relationships that are necessary to the improve the quality and quantity of FCC products.
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Das, Susanta K., and Kranthi K. Gadde. "Modeling of a Catalytic Flat Plate Fuel Reformer for Hydrogen-Rich Reformate Fuel." In ASME 2013 International Mechanical Engineering Congress and Exposition. American Society of Mechanical Engineers, 2013. http://dx.doi.org/10.1115/imece2013-63298.

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In this study, using a two-dimensional computational fluid dynamics (CFD) model with co-current flow arrangement, steam reforming of methane coupled with methane catalytic combustion in a catalytic plate reactor is investigated. The two-dimensional approach makes the model more realistic by increasing its capability to capture the effect of design parameters such as catalyst thickness, reaction rates, inlet temperature and velocity, and channel height, and eliminates the uncertainties introduced by heat and mass transfer coefficients used in one-dimensional models. In our work, we simulate the entire flat plate reformer electro-kinetics and carry out parametric studies related to design matrices that can provide guidance for the practical implementation of such design. The operating conditions are chosen in such a way which makes possible a good comparison of the catalytic plate reactor and catalytic combustion analysis with the conventional steam reformer. The CFD results obtained in this study is very helpful to understand the optimized design parameters to build a first generation prototype.
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Tahara, Mika, Hirohide Oikawa, and Kenji Arai. "Numerical Analysis of Catalytic Recombiner Performance Considering a 3-Dimensional Gas Flow." In 10th International Conference on Nuclear Engineering. ASMEDC, 2002. http://dx.doi.org/10.1115/icone10-22508.

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Metal-water reaction and radiolysis of water generate hydrogen during a severe accident in a light water reactor. To prevent hydrogen combustion, a flammability gas control system (FCS) is installed in reactor containment. Most of the current FCS combine hydrogen with oxygen by heating and employ active devices to maintain the gas flow through the FCS. Recently a catalytic recombiner has been developed as passive FCS. The catalytic recombiner performs its function passively and has the advantages of the robustness during an accident, easy maintenance and low cost compared with the current active FCS. The hydrogen depletion rate of the catalytic recombiner is affected by the local thermal hydraulic conditions during an accident. To evaluate hydrogen depletion by the catalytic recombiner considering these phenomena in the containment, a 3-dimensional fluid dynamics analysis is useful. A theoretical catalytic recombiner model has been developed in which the flammable gas depletion rate is estimated accounting for the gas transfer rate in porous catalyst material. The model has been incorporated with a thermal hydraulic model for the fluid dynamics in a containment that has been developed using a 3-dimensional CFD code STRA-CD. This catalytic recombiner model has been confirmed using a catalytic recombiner performance test that was carried out in the Battelle Model Containment (BMC). Further verification of the analysis model has been conducted using the test data described in NUREG/CR-6580 which addressed the wall effect on the catalytic recombiner performance. The predicted performance of the catalytic recombiner shows a good agreement with the test data, and especially the parameters effects on the recombiner performance is well described, which include the effects of the containment wall, gas flow rate to the catalytic recombiner and gas concentration distribution in the containment.
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Warner, Brent L., Ayele A. Tegegne, and Muhammad K. Akbar. "Design of an Efficient Catalytic Converter Using CFD Techniques." In ASME 2016 International Mechanical Engineering Congress and Exposition. American Society of Mechanical Engineers, 2016. http://dx.doi.org/10.1115/imece2016-67181.

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This study presents the design of an efficient catalytic converter with increased flow rate and minimum pressure drop using Computational Fluid Dynamics (CFD) techniques. Automobile engines produce undesirable emissions during the combustion process, such as NOx, CO, and unburned hydrocarbons. In addition to these harmful gases, particulate matter, such as lead and soot, is created. As a countermeasure, automobiles are equipped with catalytic converters, which are designed to play a vital role in eradicating emissions. However, due to the catalyst and filler materials found inside the converters, an increase in backpressure develops which leads to an increase in fuel consumption. The gas must pass through a low-porosity substrate to increase the reaction rate, which was simulated using parametric geometry. In this study, parametric simulations of the fluid flow were conducted, utilizing CFD techniques, to determine the optimum parameters that would create a minimal pressure drop while maintaining a high chemical reaction rate.
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Das, Susanta K., and K. Joel Berry. "Experimental Performance Evaluation of a Catalytic Flat Plate Fuel Reformer for Fuel Cell Grade Reformate." In ASME 2014 12th International Conference on Fuel Cell Science, Engineering and Technology collocated with the ASME 2014 8th International Conference on Energy Sustainability. American Society of Mechanical Engineers, 2014. http://dx.doi.org/10.1115/fuelcell2014-6399.

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Compact and efficient fuel reforming system design is a major challenge because of strict requirements of efficient heat distribution on both the reforming and combustion side. As an alternative to traditional packed bed tubular reformers, catalytic flat plate fuel reformer offers better heat integration by combining the combustion reaction on one side and reforming reaction on the other side. In this study, with the help of a two-dimensional computational fluid dynamics (CFD) model, a catalytic flat plate fuel reformer is built and investigated its performance experimentally. The CFD model simulation results help to capture the effect of design parameters such as catalyst layer thickness, reaction rates, inlet temperature and velocity, and channel height. The CFD model study results also help to design and built the actual reformer in such a way that eliminate the limitations or uncertainties of heat and mass transfer coefficients. In our study, we experimentally evaluated the catalytic flat plate fuel reformer performance using natural gas. The effect of reformate gas on the current-voltage characteristics of a 5kW high temperature PEM fuel cell (HTPEMFC) stack is investigated extensively. The results shows that the overall system performance increases in terms of current-voltage characteristics of HTPEMFC while fed with reformate directly from the catalytic flat plate reformer.
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Santillo, Mario, Steve Magner, Mike Uhrich, and Mrdjan Jankovic. "Towards ECU-Executable Control-Oriented Models of a Three-Way Catalytic Converter." In ASME 2015 Dynamic Systems and Control Conference. American Society of Mechanical Engineers, 2015. http://dx.doi.org/10.1115/dscc2015-9653.

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The nonlinear dynamics of an automotive three-way catalyst (TWC) present a challenge to developing simple control-oriented models that are both useful for control and/or diagnostics and real-time executable within a vehicle engine-control unit (ECU). As such, we begin by developing a first-principles control-oriented TWC model and then proceed to apply simplifications. The TWC models are spatially discretized along the catalyst length to better understand and exploit the oxygen-storage dynamics. The TWC models also include the oxidation reaction of ceria by H2O, which is considered important since it represents the production of H2 within the catalyst. We present automated optimization routines to calibrate the TWC model along with a heated exhaust-gas oxygen (HEGO) sensor model using measured vehicle and emissions data. Finally, we demonstrate the combined models’ ability to accurately reproduce the measured HEGO voltage using engine feedgas constituent inputs, which is necessary for designing a robust model-based feedback controller.
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Wilhite, David C. "The Use of Computational Fluid Dynamics (CFD) in Selective Catalytic Reduction System Ductwork Design." In ASME 1998 International Mechanical Engineering Congress and Exposition. American Society of Mechanical Engineers, 1998. http://dx.doi.org/10.1115/imece1998-1006.

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Abstract A selective catalytic reduction (SCR) system serving a mixture of two different exhaust gas streams is considered. The exhaust gases are petroleum combustion residues and contain high levels of toxic nitrogen oxides (NOx). The SCR system is used to minimize the hazardous content of the two exhaust streams to meet U.S. national standards. The SCR system injects ammonia into a mixture of the two NOx-laden exhaust streams, which then pass through a catalyst, where a chemical reaction reduces the NOx to harmless water and nitrogen. The system operates most efficiently within specified gas temperature and velocity ranges. This paper discusses the use of computational fluid dynamics (CFD) to design a ductwork geometry upstream of the SCR system that results in optimum performance. Various geometries are considered based upon physical space restrictions and operating conditions. The improved duct system results in the desired temperature and velocity ranges at the catalyst face while keeping the total application pressure drop below a preset value.
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Reports on the topic "Catalytic reaction dynamics"

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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), December 2015. http://dx.doi.org/10.2172/1329004.

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