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Добірка наукової літератури з теми "Detailed kinetics model"

Автор: Grafiati

Опубліковано: 11 березня 2023

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Статті в журналах з теми "Detailed kinetics model"

Mai, Tam V. T., Minh v. Duong, Hieu T. Nguyen, and Lam K. Huynh. "Detailed kinetics of tetrafluoroethene ozonolysis." Physical Chemistry Chemical Physics 20, no. 44 (2018): 28059–67. http://dx.doi.org/10.1039/c8cp05386c.

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The reaction mechanism was explored at the CCSD(T)/CBS//B3LYP/aug-cc-pVTZ level. Detailed kinetic analysis was firstly carried out using an ME/RRKM rate model with the inclusion of anharmonic and tunneling treatments. 1,3-Cycloaddition is found to be the rate-determining step. Calculated rate constants confirm the latest experimental data.

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Dai, Qian, and Hua Ye Guan. "A New Skeletal Chemical Kinetic Mechanism of Ethanol Combustion for HCCI Engine Simulation." Advanced Materials Research 614-615 (December 2012): 381–84. http://dx.doi.org/10.4028/www.scientific.net/amr.614-615.381.

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According to the detailed chemical kinetic mechanism of ethanol proposed by the U．S．Lawrence Livermore Laboratory, this paper analyzes the main approach of ethanol oxidation. Based on the detailed chemical kinetics mechanism, a skeletal chemical reaction mechanism is presented by reaction path analysis．Thus a simplified model is constructed, which consists of 26 species and 26 reactions．And then the comparative studies were given between the simplified model and the detailed model．The simulation results show that simplified model and detailed model have good consistency.

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Keddam, Mourad, Polat Topuz, and Özlem Aydin. "Simulation of boronizing kinetics of AISI 316 steel with an integral diffusion model." Materials Testing 63, no. 10 (2021): 906–12. http://dx.doi.org/10.1515/mt-2021-0023.

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Abstract Boriding or boronizing is a type of surface property improvement process applied to metal or some non-metal materials by diffusion. The calculation of diffusion kinetics is also very important as it is a diffusion controlled process. Today, many researchers perform kinetic calculations by applying the Second Fick’s law to the Arrhenius equation. In this study, as an alternative to conventional kinetic calculations, the mathematical modeling of diffusion kinetics has been performed using the integral diffusion model. For the boronizing experiments, the pack-boronizing method was chosen and AISI 316 austenitic stainless steel was used. The experiments were carried out at three temperatures and for three times; Ekabor 2 was used as the boronizing agent. The detailed diffusion kinetics calculations were made using the data obtained from the experiments in the mathematical modeling.

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BROUWER, J., G. SACCHI, J. P. LONGWELL, and A. F. SAROFIM. "A Turbulent Reacting Flow Model that Incorporates Detailed Chemical Kinetics." Combustion Science and Technology 101, no. 1-6 (1994): 361–82. http://dx.doi.org/10.1080/00102209408951883.

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Huebner, W. F., D. C. Boice, I. Konno, and P. D. Singh. "A Model of P/Tempel 2 With Dust and Detailed Chemistry." Symposium - International Astronomical Union 150 (1992): 449–50. http://dx.doi.org/10.1017/s0074180900090665.

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Pannala, Venkat R., Amadou K. S. Camara, and Ranjan K. Dash. "Modeling the detailed kinetics of mitochondrial cytochrome c oxidase: Catalytic mechanism and nitric oxide inhibition." Journal of Applied Physiology 121, no. 5 (2016): 1196–207. http://dx.doi.org/10.1152/japplphysiol.00524.2016.

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Cytochrome c oxidase (CcO) catalyzes the exothermic reduction of O2 to H2O by using electrons from cytochrome c, and hence plays a crucial role in ATP production. Although details on the enzyme structure and redox centers involved in O2 reduction have been known, there still remains a considerable ambiguity on its mechanism of action, e.g., the number of sequential electrons donated to O2 in each catalytic step, the sites of protonation and proton pumping, and nitric oxide (NO) inhibition mechanism. In this work, we developed a thermodynamically constrained mechanistic mathematical model for the catalytic action of CcO based on available kinetic data. The model considers a minimal number of redox centers on CcO and couples electron transfer and proton pumping driven by proton motive force (PMF), and accounts for the inhibitory effects of NO on the reaction kinetics. The model is able to fit well all the available kinetic data under diverse experimental conditions with a physiologically realistic unique parameter set. The model predictions show that: 1) the apparent Km of O2 varies considerably and increases from fully reduced to fully oxidized cytochrome c depending on pH and the energy state of mitochondria, and 2) the intermediate enzyme states depend on pH and cytochrome c redox fraction and play a central role in coupling mitochondrial respiration to PMF. The developed CcO model can easily be integrated into existing mitochondrial bioenergetics models to understand the role of the enzyme in controlling oxidative phosphorylation in normal and disease conditions.

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Fiçicilar, Berker, İnci Eroğlu, and Trung V. Nguyen. "A Five Layer One-Dimensional PEMFC Model with Detailed Electrode Kinetics." ECS Transactions 33, no. 1 (2019): 1515–27. http://dx.doi.org/10.1149/1.3484644.

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Dandy, David S., and Michael E. Coltrin. "A simplified analytical model of diamond growth in direct current arcjet reactors." Journal of Materials Research 10, no. 8 (1995): 1993–2010. http://dx.doi.org/10.1557/jmr.1995.1993.

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A simplified model of a direct current arcjet-assisted diamond chemical vapor deposition reactor is presented. The model is based upon detailed theoretical analysis of the transport and chemical processes occurring during diamond deposition, and is formulated to yield closed-form solutions for diamond growth rate, defect density, and heat flux to the substrate. In a direct current arcjet reactor there is a natural division of the physical system into four characteristic domains: plasma torch, free stream, boundary layer, and surface, leading to the development of simplified thermodynamic, transport, and chemical kinetic models for each of the four regions. The models for these four regions are linked to form a single unified model. For a relatively wide range of reactor operating conditions, this simplified model yields results that are in good quantitative agreement with stagnation flow models containing detailed multicomponent transport and chemical kinetics. However, in contrast to the detailed reactor models, the model presented here executes in near real-time on a computer of modest size, and can therefore be readily incorporated into process control models or global dynamic loop simulations.

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Kukshinov, N. V., S. N. Batura, and M. S. Frantsuzov. "Validation of Methods for Calculating Hydrogen Combustion in a Supersonic Model Air Flow Using the Experimental Data of Beach — Evans — Schexnayder." Proceedings of Higher Educational Institutions. Маchine Building, no. 11 (716) (November 2019): 36–45. http://dx.doi.org/10.18698/0536-1044-2019-11-36-45.

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This paper deals with numerical simulation of combustion of a hydrogen-air mixture in a supersonic flow. The simulation is based on solving the complete system of Navier-Stokes equations with closure using the turbulence model and detailed chemical kinetics. The mixing and combustion of a hydrogen-air fuel mixture is considered in the experimental formulation of Beach-Evans-Schexnayder. The effect of various kinetic mechanisms, turbulence models, TCI models, and boundary conditions on the solution is studied qualitatively and quantitatively. The relative errors of mass concentration of water for control sections are determined, and the methods’ boundaries are shown. Conclusions are drawn on the influence of turbulent mixing mechanisms and chemical kinetics on the combustion of hydrogen.

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Zhang, Pei, Siyan Liu, Dan Lu, Ramanan Sankaran, and Guannan Zhang. "An out-of-distribution-aware autoencoder model for reduced chemical kinetics." Discrete & Continuous Dynamical Systems - S 15, no. 4 (2022): 913. http://dx.doi.org/10.3934/dcdss.2021138.

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<p style='text-indent:20px;'>While detailed chemical kinetic models have been successful in representing rates of chemical reactions in continuum scale computational fluid dynamics (CFD) simulations, applying the models in simulations for engineering device conditions is computationally prohibitive. To reduce the cost, data-driven methods, e.g., autoencoders, have been used to construct reduced chemical kinetic models for CFD simulations. Despite their success, data-driven methods rely heavily on training data sets and can be unreliable when used in out-of-distribution (OOD) regions (i.e., when extrapolating outside of the training set). In this paper, we present an enhanced autoencoder model for combustion chemical kinetics with uncertainty quantification to enable the detection of model usage in OOD regions, and thereby creating an OOD-aware autoencoder model that contributes to more robust CFD simulations of reacting flows. We first demonstrate the effectiveness of the method in OOD detection in two well-known datasets, MNIST and Fashion-MNIST, in comparison with the deep ensemble method, and then present the OOD-aware autoencoder for reduced chemistry model in syngas combustion.</p>

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