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Готові списки джерел за темами / Detailed kinetics model / Статті в журналах

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Статті в журналах з теми "Detailed kinetics model"

Автор: Grafiati

Опубліковано: 11 березня 2023

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1

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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2

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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3

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

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4

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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5

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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6

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 t

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7

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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8

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, tran

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9

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 f

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10

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

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11

Pelucchi, Matteo, Carlo Cavallotti, Alberto Cuoci, Tiziano Faravelli, Alessio Frassoldati, and Eliseo Ranzi. "Detailed kinetics of substituted phenolic species in pyrolysis bio-oils." Reaction Chemistry & Engineering 4, no. 3 (2019): 490–506. http://dx.doi.org/10.1039/c8re00198g.

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12

Knox, Benjamin W., and Caroline L. Genzale. "Reduced-order numerical model for transient reacting diesel sprays with detailed kinetics." International Journal of Engine Research 17, no. 3 (2015): 261–79. http://dx.doi.org/10.1177/1468087415570765.

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13

Yang, Shiyou, Rolf D. Reitz, Claudia O. Iyer, and Jianwen Yi. "A Transport Equation Residual Model Incorporating Refined G-Equation and Detailed Chemical Kinetics Combustion Models." SAE International Journal of Engines 1, no. 1 (2008): 1028–44. http://dx.doi.org/10.4271/2008-01-2391.

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14

Cheng, Chen, Fu Ting Bao, Yu Zhao, and Hao Xu. "Premixed Combustion of a Fine AP/HTPB Composite Propellant Based on Detailed Chemical Kinetics." Applied Mechanics and Materials 390 (August 2013): 320–26. http://dx.doi.org/10.4028/www.scientific.net/amm.390.320.

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A model for Premixed Ammonium Perchlorate (AP)/Hydroxyl-terminated Polybutadiene (HTPB) combustion based on detailed chemical kinetics was established on two-dimensional cylindrical coordinates using the Vorticity-Velocity formulation, finite difference methods and several essential mathematical algorithms. This model includes both solid and condensed phase combustion mechanisms and the detailed chemical kinetics of the gas phase with 37 species and 127 reactions. Results obtained from the model, such as temperature and burning rate, match data from experiments. It is found that the model esta

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15

NICOLAI, CHRISTOPHER, and FREDERICK SACHS. "SOLVING ION CHANNEL KINETICS WITH THE QuB SOFTWARE." Biophysical Reviews and Letters 08, no. 03n04 (2013): 191–211. http://dx.doi.org/10.1142/s1793048013300053.

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The ability to record the currents from single ion channels led to the need to extract the underlying kinetic model from such data. This inverse hidden Markov problem is difficult but led to the creation of a software suite called QuB utilizing likelihood optimization. This review presents the software. The software is open source and, in addition to solving kinetic models, has many generic database operations including report generation with publishable graphics, function fitting and scripting for new and repeated processing and AD/DA I/O. The core algorithms allow for constraints such as fix

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16

Kong, S. C., and R. D. Reitz. "Use of Detailed Chemical Kinetics to Study HCCI Engine Combustion With Consideration of Turbulent Mixing Effects." Journal of Engineering for Gas Turbines and Power 124, no. 3 (2002): 702–7. http://dx.doi.org/10.1115/1.1413766.

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Detailed chemical kinetics was used in an engine CFD code to study the combustion process in HCCI engines. The CHEMKIN code was implemented in KIVA such that the chemistry and flow solutions were coupled. The reaction mechanism consists of hundreds of reactions and species and is derived from fundamental flame chemistry. Effects of turbulent mixing on the reaction rates were also considered. The results show that the present KIVA/CHEMKIN model is able to simulate the ignition and combustion process in three different HCCI engines including a CFR engine and two modified heavy-duty diesel engine

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17

Brock, Eric E., and Phillip E. Savage. "Detailed chemical kinetics model for supercritical water oxidation of C1 compounds and H2." AIChE Journal 41, no. 8 (1995): 1874–88. http://dx.doi.org/10.1002/aic.690410806.

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18

Wu, Hao, Fabian Paul, Christoph Wehmeyer, and Frank Noé. "Multiensemble Markov models of molecular thermodynamics and kinetics." Proceedings of the National Academy of Sciences 113, no. 23 (2016): E3221—E3230. http://dx.doi.org/10.1073/pnas.1525092113.

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We introduce the general transition-based reweighting analysis method (TRAM), a statistically optimal approach to integrate both unbiased and biased molecular dynamics simulations, such as umbrella sampling or replica exchange. TRAM estimates a multiensemble Markov model (MEMM) with full thermodynamic and kinetic information at all ensembles. The approach combines the benefits of Markov state models—clustering of high-dimensional spaces and modeling of complex many-state systems—with those of the multistate Bennett acceptance ratio of exploiting biased or high-temperature ensembles to accelera

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19

Babajimopoulos, A., D. N. Assanis, D. L. Flowers, S. M. Aceves, and R. P. Hessel. "A fully coupled computational fluid dynamics and multi-zone model with detailed chemical kinetics for the simulation of premixed charge compression ignition engines." International Journal of Engine Research 6, no. 5 (2005): 497–512. http://dx.doi.org/10.1243/146808705x30503.

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Modelling the premixed charge compression ignition (PCCI) engine requires a balanced approach that captures both fluid motion as well as low- and high-temperature fuel oxidation. A fully integrated computational fluid dynamics (CFD) and chemistry scheme (i.e. detailed chemical kinetics solved in every cell of the CFD grid) would be the ideal PCCI modelling approach, but is computationally very expensive. As a result, modelling assumptions are required in order to develop tools that are computationally efficient, yet maintain an acceptable degree of accuracy. Multi-zone models have been previou

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20

Haiman, Zachary B., Daniel C. Zielinski, Yuko Koike, James T. Yurkovich, and Bernhard O. Palsson. "MASSpy: Building, simulating, and visualizing dynamic biological models in Python using mass action kinetics." PLOS Computational Biology 17, no. 1 (2021): e1008208. http://dx.doi.org/10.1371/journal.pcbi.1008208.

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Mathematical models of metabolic networks utilize simulation to study system-level mechanisms and functions. Various approaches have been used to model the steady state behavior of metabolic networks using genome-scale reconstructions, but formulating dynamic models from such reconstructions continues to be a key challenge. Here, we present the Mass Action Stoichiometric Simulation Python (MASSpy) package, an open-source computational framework for dynamic modeling of metabolism. MASSpy utilizes mass action kinetics and detailed chemical mechanisms to build dynamic models of complex biological

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21

Karasavvas, Evgenios, Athanasios Scaltsoyiannes, Andy Antzaras, et al. "One-Dimensional Heterogeneous Reaction Model of a Drop-Tube Carbonator Reactor for Thermochemical Energy Storage Applications." Energies 13, no. 22 (2020): 5905. http://dx.doi.org/10.3390/en13225905.

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Calcium looping systems constitute a promising candidate for thermochemical energy storage (TCES) applications, as evidenced by the constantly escalating scientific and industrial interest. However, the technologically feasible transition from the research scale towards industrial and highly competitive markets sets as a prerequisite the optimal design and operation of the process, especially corresponding reactors. The present study investigates for the first time the development of a detailed, one-dimensional mathematical model for the steady-state simulation of a novel drop-tube carbonator

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22

Mohanty, Mohit Prakash, Bharati Brahmacharimayum, and Pranab Kumar Ghosh. "Effects of phenol on sulfate reduction by mixed microbial culture: kinetics and bio-kinetics analysis." Water Science and Technology 77, no. 4 (2017): 1079–88. http://dx.doi.org/10.2166/wst.2017.630.

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Abstract Mixed microbial culture collected from the wastewater treatment plant of Indian Institute of Technology Guwahati (IITG) was further grown in anaerobic condition in presence of sulfate where lactate was added as a carbon source. Sulfate addition was increased stepwise up to 1,000 mg l−1 before phenol was added at increasing concentrations from 10 mg l−1 to 300 mg l−1. Kinetics of sulfate, phenol and chemical oxygen demand reduction were studied and experimental findings were analyzed using various bio-models to estimate the bio-kinetic coefficients. This is the first detailed report on

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23

Liu, Yushuai, Yannis Hardalupas, and Alexander M. K. P. Taylor. "A detailed CO2(1B2) chemiluminescence chemical kinetics model for carbon monoxide and hydrocarbon oxidation." Fuel 323 (September 2022): 124363. http://dx.doi.org/10.1016/j.fuel.2022.124363.

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24

Haarlemmer, Geert, and Tsilla Bensabath. "Comprehensive Fischer–Tropsch reactor model with non-ideal plug flow and detailed reaction kinetics." Computers & Chemical Engineering 84 (January 2016): 281–89. http://dx.doi.org/10.1016/j.compchemeng.2015.08.017.

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25

Goldschen-Ohm, Marcel P., Alexander Haroldson, Mathew V. Jones, and Robert A. Pearce. "A nonequilibrium binary elements-based kinetic model for benzodiazepine regulation of GABAA receptors." Journal of General Physiology 144, no. 1 (2014): 27–39. http://dx.doi.org/10.1085/jgp.201411183.

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Ion channels, like many other proteins, are composed of multiple structural domains. A stimulus that impinges on one domain, such as binding of a ligand to its recognition site, can influence the activity of another domain, such as a transmembrane channel gate, through interdomain interactions. Kinetic schemes that describe the function of interacting domains typically incorporate a minimal number of states and transitions, and do not explicitly model interactions between domains. Here, we develop a kinetic model of the GABAA receptor, a ligand-gated ion channel modulated by numerous compounds

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26

Wu, Dating, and Hui Zhang. "Numerical investigation of the growth kinetics for macromolecular microsphere composite hydrogel based on the TDGL equation." Journal of Theoretical and Computational Chemistry 15, no. 08 (2016): 1650064. http://dx.doi.org/10.1142/s0219633616500644.

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We present results of a detailed numerical investigation of the phase separation kinetic process of the macromolecular microsphere composite (MMC) hydrogel. Based on the Flory-Huggins-de Gennes-like reticular free energy, we use the time-dependent Ginzburg–Landau (TDGL) mesoscopic model (called MMC-TDGL model) to simulate the phase separation process. Domain growth is investigated through the pair correlation function. Then we obtain the time-dependent characteristic domain size, which reflects the growth kinetics of the MMC hydrogel. The results indicate that the growth law based on the MMC-T

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27

Karageorgos, Filippos F., and Costas Kiparissides. "Prediction of Viscoelastic Properties of Enzymatically Crosslinkable Tyramine–Modified Hyaluronic Acid Solutions Using a Dynamic Monte Carlo Kinetic Approach." International Journal of Molecular Sciences 22, no. 14 (2021): 7317. http://dx.doi.org/10.3390/ijms22147317.

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The present study deals with the mathematical modeling of crosslinking kinetics of polymer–phenol conjugates mediated by the Horseradish Peroxidase (HRP)-hydrogen peroxide (H2O2) initiation system. More specifically, a dynamic Monte Carlo (MC) kinetic model is developed to quantify the effects of crosslinking conditions (i.e., polymer concentration, degree of phenol substitution and HRP and H2O2 concentrations) on the gelation onset time; evolution of molecular weight distribution and number and weight average molecular weights of the crosslinkable polymer chains and gel fraction. It is shown

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28

Yu, Chunkan, Felipe Minuzzi, and Ulrich Maas. "Numerical Simulation of Turbulent Flames based on a Hybrid RANS/Transported-PDF Method and REDIM Method." Eurasian Chemico-Technological Journal 20, no. 1 (2018): 23. http://dx.doi.org/10.18321/ectj705.

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A hybrid RANS/Transported-PDF model for the simulation of turbulent reacting flows based on automatically reduced mechanisms for the chemical kinetics (reaction-diffusion manifold, REDIM) is presented in this work. For modelling of turbulent reacting flows, chemistry is a key problem and affects largely the accuracy. The PDF method has been widely used since the chemical source term is in a closed form, without any modelling. Despite of this advantage of PDF method, detailed chemical kinetics is not desired due to its heavy computational effort. From this aspect, the detailed chemical kinetics

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29

Muharam, Yuswan. "Detailed kinetic model of oxidation and combustion of n-heptane using an automatic generation of mechanisms." Jurnal Teknik Kimia Indonesia 5, no. 1 (2018): 392. http://dx.doi.org/10.5614/jtki.2006.5.1.8.

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There is continued interest in developing a better understanding of the oxidation and combustion of large hydrocarbons, which are good representative for practical fuels used in automotive engines for a wide range of operating conditions. This interest is motivated by the need to improve the efficiency and performance of currently operating combustion systems, the fuel economy, and the need to reduce pollutant emission. Normal-heptane is one of these hydrocarbons. In this work a detailed chemical kinetic model for the oxidation and combustion of n-heptane has been automatically developed using

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30

Yang, S., and R. D. Reitz. "Improved combustion submodels for modelling gasoline engines with the level set G equation and detailed chemical kinetics." Proceedings of the Institution of Mechanical Engineers, Part D: Journal of Automobile Engineering 223, no. 5 (2009): 703–26. http://dx.doi.org/10.1243/09544070jauto1062.

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Five combustion submodels have been improved for modelling gasoline engines with the level set G equation and detailed chemical kinetics. These combustion submodels include a transport equation residual model, the introduction of a Damkohler criterion model for assessing the combustion regime of flame-containing cells, the precise calculation of ‘primary heat release’ based on the subgrid scale unburned or burned volumes of flame-containing cells, the modelling of flame front quenching in highly stratified mixtures, and a recently developed primary reference fuel (PRF) mechanism. In the transp

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31

Tong, Fei, Mervin P. Hanson, and Christopher J. Bardeen. "Analysis of reaction kinetics in the photomechanical molecular crystal 9-methylanthracene using an extended Finke–Watzky model." Physical Chemistry Chemical Physics 18, no. 46 (2016): 31936–45. http://dx.doi.org/10.1039/c6cp04459j.

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In order to develop an improved description of the photomechanical response of 9-methylanthracene (9MA) microcrystals, a detailed study of its solid-state photochemical reaction kinetics is performed.

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32

Mazier, M. J. Patricia, and Peter J. H. Jones. "Model-based compartmental analyses in nutrition research." Canadian Journal of Physiology and Pharmacology 72, no. 4 (1994): 415–22. http://dx.doi.org/10.1139/y94-061.

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Kinetic tracer studies have been used extensively in understanding digestion, absorption, and whole-body metabolism of nutrients. Optimal interpretation of changes in tracer levels over time and movement across body pools often requires sophisticated data analysis. The use of model-based compartmental analysis (MCA) can yield more detailed quantitative and predictive information concerning system dynamics, compared with direct stochastic approaches. With MCA, tracer and tracee data from both experimental and literature values are fit to a model that best approximates the system on the basis of

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33

Goltsov, Alexey, Maciej Swat, Kirill Peskov, and Yuri Kosinsky. "Cycle Network Model of Prostaglandin H Synthase-1." Pharmaceuticals 13, no. 10 (2020): 265. http://dx.doi.org/10.3390/ph13100265.

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The kinetic model of Prostaglandin H Synthase-1 (PGHS-1) was developed to investigate its complex network kinetics and non-steroidal anti-inflammatory drugs (NSAIDs) efficacy in different in vitro and in vivo conditions. To correctly describe the complex mechanism of PGHS-1 catalysis, we developed a microscopic approach to modelling of intricate network dynamics of 35 intraenzyme reactions among 24 intermediate states of the enzyme. The developed model quantitatively describes interconnection between cyclooxygenase and peroxidase enzyme activities; substrate (arachidonic acid, AA) and reducing

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34

CLAEYS, WENDIE L., LINDA R. LUDIKHUYZE, and MARC E. HENDRICKX. "Formation kinetics of hydroxymethylfurfural, lactulose and furosine in milk heated under isothermal and non-isothermal conditions." Journal of Dairy Research 68, no. 2 (2001): 287–301. http://dx.doi.org/10.1017/s0022029901004745.

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A detailed kinetic study of hydroxymethylfurfural, lactulose and furosine formation was performed upon heating milk at temperatures between 90 °C and 140 °C. In case of prolonged heating, formation kinetics could be described by a fractional conversion model. Considering only the first phase of the model, kinetics could be simplified to a pseudo-zero order model. A first assessment of kinetic parameters was made by isothermal experiments. Data were analysed using both a 2-step linear and a 1-step non-linear regression method. Only for furosine, did the global 1-step regression approach seem to

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35

Sánchez-Monreal, Juan, Pablo A. García-Salaberri, and Marcos Vera. "A mathematical model for direct ethanol fuel cells based on detailed ethanol electro-oxidation kinetics." Applied Energy 251 (October 2019): 113264. http://dx.doi.org/10.1016/j.apenergy.2019.05.067.

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36

Xin, Jun, Ning Ding, Ming Chen, and Zheng Xu. "Combustion simulation of a 1.9 L turbo-charged diesel engine with detailed chemical kinetics model." International Journal of Powertrains 5, no. 4 (2016): 412. http://dx.doi.org/10.1504/ijpt.2016.081800.

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37

Xu, Zheng, Ning Ding, Ming Chen, and Jun Xin. "Combustion simulation of a 1.9 L turbo-charged diesel engine with detailed chemical kinetics model." International Journal of Powertrains 5, no. 4 (2016): 412. http://dx.doi.org/10.1504/ijpt.2016.10002673.

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38

Morton, R. H. "Delayed or accelerated oxygen uptake kinetics in the transition from prior exercise?" Journal of Applied Physiology 62, no. 2 (1987): 844–46. http://dx.doi.org/10.1152/jappl.1987.62.2.844.

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Reported experimental findings are at variance with each other on the question as to whether O2 uptake (VO2) kinetics are delayed, advanced, or remain unaltered in the transition from prior exercise. Critical examination of these studies tend to suggest that not a great deal of reliance can be placed on their evidence in attempting to resolve the question. They seem to display a disregard for the theoretical properties of the VO2 kinetic model used; in some cases incorrect statistical inferences appear to have been made; most are mathematically incomplete; and the experimental designs have not

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39

Beirow, Marcel, Ashak Mahmud Parvez, Max Schmid, and Günter Scheffknecht. "A Detailed One-Dimensional Hydrodynamic and Kinetic Model for Sorption Enhanced Gasification." Applied Sciences 10, no. 17 (2020): 6136. http://dx.doi.org/10.3390/app10176136.

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Increased installation of renewable electricity generators requires different technologies to compensate for the associated fast and high load gradients. In this work, sorption enhanced gasification (SEG) in a dual fluidized bed gasification system is considered as a promising and flexible technology for the tailored syngas production for use in chemical manufacturing or electricity generation. To study different operational strategies, as defined by gasification temperature or fuel input, a simulation model is developed. This model considers the hydrodynamics in a bubbling fluidized bed gasif

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Adewale, Rasheed, and Gabriel da Silva. "Kinetics of C5H4 isomer + H reactions and incorporation of C5H (x = 3 – 5) chemistry into a detailed chemical kinetic model." Combustion and Flame 227 (May 2021): 227–37. http://dx.doi.org/10.1016/j.combustflame.2020.12.046.

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41

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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42

Huys, Quentin J. M., Misha B. Ahrens, and Liam Paninski. "Efficient Estimation of Detailed Single-Neuron Models." Journal of Neurophysiology 96, no. 2 (2006): 872–90. http://dx.doi.org/10.1152/jn.00079.2006.

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Biophysically accurate multicompartmental models of individual neurons have significantly advanced our understanding of the input–output function of single cells. These models depend on a large number of parameters that are difficult to estimate. In practice, they are often hand-tuned to match measured physiological behaviors, thus raising questions of identifiability and interpretability. We propose a statistical approach to the automatic estimation of various biologically relevant parameters, including 1) the distribution of channel densities, 2) the spatiotemporal pattern of synaptic input,

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Lisik, Anna, and Witold Musiał. "Conductomeric Evaluation of the Release Kinetics of Active Substances from Pharmaceutical Preparations Containing Iron Ions." Materials 12, no. 5 (2019): 730. http://dx.doi.org/10.3390/ma12050730.

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The aim of this study was to verify the effect of the formulation on the release kinetics of active substances from preparations containing iron ions using in-line conductivity measurements. A simple, fast method was developed and may be applied for detailed evaluation of some kinetics factors obtained from the release data. Four different equations were used: zero-order equation, first-order equation, models: Korsmeyer–Peppas and Hixson–Crowell. Values of the determined half-time release for zero and first-order kinetic models ranged from 11.56 to 89.97 min. In the case of analysis according

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Mathieu, Olivier, Sean P. Cooper, Sulaiman A. Alturaifi, and Eric L. Petersen. "Assessing NO2-Hydrocarbon Interactions during Combustion of NO2/Alkane/Ar Mixtures in a Shock Tube Using CO Time Histories." Fuels 3, no. 1 (2022): 1–14. http://dx.doi.org/10.3390/fuels3010001.

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Modern gas turbines use combustion chemistry during the design phase to optimize their efficiency and reduce emissions of regulated pollutants such as NOx. The detailed understanding of the interactions during NOx and natural gas during combustion is therefore necessary for this optimization step. To better assess such interactions, NO2 was used as a sole oxidant during the oxidation of CH4 and C2H6 (the main components of natural gas) in a shock tube. The evolution of the CO mole fraction was followed by laser-absorption spectroscopy from dilute mixtures at around 1.2 atm. The experimental CO

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45

Robson, Joseph D., Nicolas Kamp, A. Sullivan, and Hugh R. Shercliff. "Modelling Precipitate Evolution during Friction Stir Welding of Aerospace Aluminium Alloys." Materials Science Forum 519-521 (July 2006): 1101–6. http://dx.doi.org/10.4028/www.scientific.net/msf.519-521.1101.

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Two models to predict the microstructural evolution and post-weld properties of friction stir welds in aerospace aluminium alloys are presented. The first model is a develop- ment of an existing semi-empirical method for the prediction of hardness profiles after welding, calibrated using isothermal hardness data. Post-weld natural ageing is accounted for, and a new method that predicts natural ageing kinetics is introduced. Once calibrated, the model is shown to accurately predict weld hardness profiles. However, this model does not explicitly predict the microstructure and therefore cannot re

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Chen, Timothy Bo Yuan, Ivan Miguel De Cachinho Cordeiro, Anthony Chun Yin Yuen, et al. "An Investigation towards Coupling Molecular Dynamics with Computational Fluid Dynamics for Modelling Polymer Pyrolysis." Molecules 27, no. 1 (2022): 292. http://dx.doi.org/10.3390/molecules27010292.

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Building polymers implemented into building panels and exterior façades have been determined as the major contributor to severe fire incidents, including the 2017 Grenfell Tower fire incident. To gain a deeper understanding of the pyrolysis process of these polymer composites, this work proposes a multi-scale modelling framework comprising of applying the kinetics parameters and detailed pyrolysis gas volatiles (parent combustion fuel and key precursor species) extracted from Molecular Dynamics models to a macro-scale Computational Fluid Dynamics fire model. The modelling framework was tested

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Loew, Stephan, Alfred Fahr, and Sylvio May. "Modeling the Release Kinetics of Poorly Water-Soluble Drug Molecules from Liposomal Nanocarriers." Journal of Drug Delivery 2011 (June 7, 2011): 1–10. http://dx.doi.org/10.1155/2011/376548.

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Анотація:

Liposomes are frequently used as pharmaceutical nanocarriers to deliver poorly water-soluble drugs such as temoporfin, cyclosporine A, amphotericin B, and paclitaxel to their target site. Optimal drug delivery depends on understanding the release kinetics of the drug molecules from the host liposomes during the journey to the target site and at the target site. Transfer of drugs in model systems consisting of donor liposomes and acceptor liposomes is known from experimental work to typically exhibit a first-order kinetics with a simple exponential behavior. In some cases, a fast component in t

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48

Koledina, K. F., I. M. Gubaydullin, and S. N. Koledin. "Mathematical modeling and multiobjective optimization complex catalyst hydroalumination reaction of olefins with diisobutylaluminium hydride." Journal of Physics: Conference Series 2131, no. 2 (2021): 022015. http://dx.doi.org/10.1088/1742-6596/2131/2/022015.

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Abstract A mathematical model for the catalyst hydroalumination reaction of olefins with diisobutylaluminium hydride has been developed. In solving the direct kinetic problem applies multi-step method Gere variable order. When solving systems of ordinary differential equations in chemical kinetics, it is necessary to fulfill the balance relations at each sampling point. That ensures the fulfillment of the law of conservation of matter and the convergence of the numerical method. For the catalytic reaction of hydroalumination olefins in the presence of the organoaluminum compound diisobutylalum

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Craig, Jonathan M., Andrew H. Laszlo, Henry Brinkerhoff, et al. "Revealing dynamics of helicase translocation on single-stranded DNA using high-resolution nanopore tweezers." Proceedings of the National Academy of Sciences 114, no. 45 (2017): 11932–37. http://dx.doi.org/10.1073/pnas.1711282114.

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Enzymes that operate on DNA or RNA perform the core functions of replication and expression in all of biology. To gain high-resolution access to the detailed mechanistic behavior of these enzymes, we developed single-molecule picometer-resolution nanopore tweezers (SPRNT), a single-molecule technique in which the motion of polynucleotides through an enzyme is measured by a nanopore. SPRNT reveals two mechanical substates of the ATP hydrolysis cycle of the superfamily 2 helicase Hel308 during translocation on single-stranded DNA (ssDNA). By analyzing these substates at millisecond resolution, w

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Sierra Jimenez, Valentina, Carlos M. Ceballos Marín, and Farid Chejne Janna. "Simulation of thermochemical processes in Aspen Plus as a tool for biorefinery analysis." CT&F - Ciencia, Tecnología y Futuro 11, no. 2 (2021): 27–38. http://dx.doi.org/10.29047/01225383.372.

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The development of tools for the synthesis, design, and optimization of biorefineries requires deep knowledge of the thermochemical processes involved in these schemes. For this project, three models from scientific literature were implemented to simulate the processes: fast pyrolysis in a fluidized bed, fixed-bed, and fluidized-bed gasification using the Aspen PlusTM software. These models allow the user to obtain performance, consumption, and cost parameters necessary for the design and optimization of biorefineries schemes. The fast pyrolysis model encompasses a detailed description of biom

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