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Journal articles on the topic 'Chemical kinetics and dynamics'

Author: Grafiati

Published: 17 September 2021

Last updated: 30 July 2025

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1

PRIGOGINE, ILYA. "Chemical Kinetics and Dynamics." Annals of the New York Academy of Sciences 988, no. 1 (2003): 128–32. http://dx.doi.org/10.1111/j.1749-6632.2003.tb06091.x.

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2

Simon, Cory M. "The SIR dynamic model of infectious disease transmission and its analogy with chemical kinetics." PeerJ Physical Chemistry 2 (September 18, 2020): e14. http://dx.doi.org/10.7717/peerj-pchem.14.

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Mathematical models of the dynamics of infectious disease transmission are used to forecast epidemics and assess mitigation strategies. In this article, we highlight the analogy between the dynamics of disease transmission and chemical reaction kinetics while providing an exposition on the classic Susceptible–Infectious–Removed (SIR) epidemic model. Particularly, the SIR model resembles a dynamic model of a batch reactor carrying out an autocatalytic reaction with catalyst deactivation. This analogy between disease transmission and chemical reaction enables the exchange of ideas between epidem

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3

Ilyin, Daniil V., William A. Goddard, Julius J. Oppenheim, and Tao Cheng. "First-principles–based reaction kinetics from reactive molecular dynamics simulations: Application to hydrogen peroxide decomposition." Proceedings of the National Academy of Sciences 116, no. 37 (2018): 18202–8. http://dx.doi.org/10.1073/pnas.1701383115.

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This paper presents our vision of how to use in silico approaches to extract the reaction mechanisms and kinetic parameters for complex condensed-phase chemical processes that underlie important technologies ranging from combustion to chemical vapor deposition. The goal is to provide an analytic description of the detailed evolution of a complex chemical system from reactants through various intermediates to products, so that one could optimize the efficiency of the reactive processes to produce the desired products and avoid unwanted side products. We could start with quantum mechanics (QM) t

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4

Billing, G. D., K. V. Mikkelsen, and Donald G. Truhlar. "Introduction to Molecular Dynamics and Chemical Kinetics." Physics Today 49, no. 10 (1996): 74–76. http://dx.doi.org/10.1063/1.2807812.

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5

Dykstra, Clifford E. "Introduction to molecular dynamics and chemical kinetics." Journal of Molecular Structure: THEOCHEM 389, no. 1-2 (1997): 200. http://dx.doi.org/10.1016/s0166-1280(97)88311-x.

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6

Scherzer, K. "Introduction to Molecular Dynamics and Chemical Kinetics." Zeitschrift für Physikalische Chemie 203, Part_1_2 (1998): 247. http://dx.doi.org/10.1524/zpch.1998.203.part_1_2.247.

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7

Klinman, Judith P., and Amnon Kohen. "Evolutionary Aspects of Enzyme Dynamics." Journal of Biological Chemistry 289, no. 44 (2014): 30205–12. http://dx.doi.org/10.1074/jbc.r114.565515.

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The role of evolutionary pressure on the chemical step catalyzed by enzymes is somewhat enigmatic, in part because chemistry is not rate-limiting for many optimized systems. Herein, we present studies that examine various aspects of the evolutionary relationship between protein dynamics and the chemical step in two paradigmatic enzyme families, dihydrofolate reductases and alcohol dehydrogenases. Molecular details of both convergent and divergent evolution are beginning to emerge. The findings suggest that protein dynamics across an entire enzyme can play a role in adaptation to differing phys

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8

Krenos, John R. "Chemical Kinetics and Reaction Dynamics (Houston, Paul L.)." Journal of Chemical Education 78, no. 11 (2001): 1466. http://dx.doi.org/10.1021/ed078p1466.

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9

Tipping, E. "Chemical kinetics and process dynamics in aquatic systems." Environmental Pollution 87, no. 1 (1995): 131–32. http://dx.doi.org/10.1016/s0269-7491(99)80016-5.

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10

Walter, Lynn M. "Chemical kinetics and process dynamics in aquatic systems." Organic Geochemistry 23, no. 2 (1995): 189. http://dx.doi.org/10.1016/0146-6380(95)90027-6.

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11

Buchete, Nicolae-Viorel. "Santosh K. Upadhyay. Chemical Kinetics and Reaction Dynamics." Journal of Statistical Physics 129, no. 2 (2007): 407–8. http://dx.doi.org/10.1007/s10955-007-9418-6.

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12

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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13

Wang, Tao, Tiangang Yang, Chunlei Xiao, et al. "Dynamical resonances in chemical reactions." Chemical Society Reviews 47, no. 17 (2018): 6744–63. http://dx.doi.org/10.1039/c8cs00041g.

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14

Maas, Ulrich. "Some Aspects of Time-Reversal in Chemical Kinetics." Entropy 22, no. 12 (2020): 1386. http://dx.doi.org/10.3390/e22121386.

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Chemical kinetics govern the dynamics of chemical systems leading towards chemical equilibrium. There are several general properties of the dynamics of chemical reactions such as the existence of disparate time scales and the fact that most time scales are dissipative. This causes a transient relaxation to lower dimensional attracting manifolds in composition space. In this work, we discuss this behavior and investigate how a time reversal effects this behavior. For this, both macroscopic chemical systems as well as microscopic chemical systems (elementary reactions) are considered.

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15

Fedotov, Vladislav Kh, Nikolay I. Kol'tsov, and Petr M. Kosianov. "INFLUENCE OF THE AUTOCATALYTIC STAGES ON THE DYNAMICS OF CONJUGATED CHEMICAL REACTIONS." IZVESTIYA VYSSHIKH UCHEBNYKH ZAVEDENII KHIMIYA KHIMICHESKAYA TEKHNOLOGIYA 63, no. 2 (2020): 14–20. http://dx.doi.org/10.6060/ivkkt.20206302.6053.

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Chemical reactions occurring on nonlinear mechanisms, containing the stage of interaction of various reagents (feedback), can exhibit unusual kinetic properties - the multiplicity of equilibria (hysteresis of different shape dependency on the «velocity-parameter»), change the time of the motion to the equilibrium (slow or fast relaxation), sustained oscillations (regular, irregular), etc. All these critical phenomena are usually associated with the appearance of unstable equilibria in the reactions under study. From the kinetic point of view, one of the main causes of instability is the presen

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16

Kol'tsov, Nikolay I. "DYNAMICS OF TWO-STAGE CATALYTIC REACTIONS WITH NON-IDEAL KINETICS." ChemChemTech 68, no. 6 (2025): 59–69. https://doi.org/10.6060/ivkkt.20256806.7176.

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The dynamics of two-stage catalytic reactions occurring quasi-steady-state for the main substances (reagents) according to the typical two-stage Temkin and Bonhoeffer-Farkash mechanisms was investigated in an open isothermal gradientless system with the Marcelin-De Donde kinetic law. The Marcelin-De Donde kinetic law takes into account the non-ideality of the reaction medium by expressing the reaction rate through the chemical potentials of intermediate substances, which linearly depend on the concentrations and mutual influence of these substances. The level of mutual influence of intermediat

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17

Martínez, Haydee, Joaquín Sánchez, José-Manuel Cruz, Guadalupe Ayala, Marco Rivera, and Thomas Buhse. "Modeling of Scale-Dependent Bacterial Growth by Chemical Kinetics Approach." Scientific World Journal 2014 (2014): 1–8. http://dx.doi.org/10.1155/2014/820959.

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We applied the so-called chemical kinetics approach to complex bacterial growth patterns that were dependent on the liquid-surface-area-to-volume ratio (SA/V) of the bacterial cultures. The kinetic modeling was based on current experimental knowledge in terms of autocatalytic bacterial growth, its inhibition by the metabolite CO2, and the relief of inhibition through the physical escape of the inhibitor. The model quantitatively reproduces kinetic data of SA/V-dependent bacterial growth and can discriminate between differences in the growth dynamics of enteropathogenicE. coli,E. coli JM83, and

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18

Sircar, S., and A. L. Myers. "Gas Adsorption Operations: Equilibrium, Kinetics, Column Dynamics and Design." Adsorption Science & Technology 2, no. 2 (1985): 69–87. http://dx.doi.org/10.1177/026361748500200202.

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Separation and purification of gaseous mixtures by adsorption has become a valuable tool in the chemical industry. Gas adsorption operations require information on both equilibrium and kinetics. Analytical equations are available to describe the adsorption of pure gases; mixture equilibria can be predicted by thermodynamic methods. Kinetic data suitable for column design can be expressed in terms of overall mass transfer coefficients. Design of columns for thermal swing adsorption (TSA) or pressure swing adsorption (PSA) processes requires the simultaneous solution of the partial differential

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19

Bykov, V., V. V. Gubernov, and U. Maas. "Mechanisms performance and pressure dependence of hydrogen/air burner-stabilized flames." Mathematical Modelling of Natural Phenomena 13, no. 6 (2018): 51. http://dx.doi.org/10.1051/mmnp/2018046.

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The kinetic mechanism of hydrogen combustion is the most investigated combustion system. This is due to extreme importance of the mechanism for combustion processes, i.e. it is present as a sub-mechanism in all mechanisms for hydrocarbon combustion systems. Therefore, detailed aspects of hydrogen flames are still under active investigations, e.g. under elevated pressure, under conditions of different heat losses intensities and local equivalence ratios etc. For this purpose, the burner stabilized flame configuration is an efficient tool to study different aspects of chemical kinetics by varyin

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20

Hosokawa, Kazuo, Isao Shimoyama, and Hirofumi Miura. "Dynamics of Self-Assembling Systems: Analogy with Chemical Kinetics." Artificial Life 1, no. 4 (1994): 413–27. http://dx.doi.org/10.1162/artl.1994.1.4.413.

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In this article, we propose a new analyzing method for self-assembling systems. Its initial purpose was to predict the yield—the final amount of desired product—of our original self-assembling mechanical model. Moreover, the method clarifies the dynamical evolution of the system. In this method, the quantity of each intermediate product is adopted as state variables, and the dynamics that dominates the state variables is derived. The behavior of the system is reduced to a set of difference equations with a small degree of freedom. The concept is the same as in chemical kinetics or in populatio

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21

Leone, Stephen R., Musahid Ahmed, and Kevin R. Wilson. "Chemical dynamics, molecular energetics, and kinetics at the synchrotron." Physical Chemistry Chemical Physics 12, no. 25 (2010): 6564. http://dx.doi.org/10.1039/c001707h.

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22

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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23

Ma, Xinyou, and William L. Hase. "Perspective: chemical dynamics simulations of non-statistical reaction dynamics." Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences 375, no. 2092 (2017): 20160204. http://dx.doi.org/10.1098/rsta.2016.0204.

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Non-statistical chemical dynamics are exemplified by disagreements with the transition state (TS), RRKM and phase space theories of chemical kinetics and dynamics. The intrinsic reaction coordinate (IRC) is often used for the former two theories, and non-statistical dynamics arising from non-IRC dynamics are often important. In this perspective, non-statistical dynamics are discussed for chemical reactions, with results primarily obtained from chemical dynamics simulations and to a lesser extent from experiment. The non-statistical dynamical properties discussed are: post-TS dynamics, includin

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24

Lunz, Davin, Gregory Batt, Jakob Ruess, and J. Frédéric Bonnans. "Beyond the chemical master equation: Stochastic chemical kinetics coupled with auxiliary processes." PLOS Computational Biology 17, no. 7 (2021): e1009214. http://dx.doi.org/10.1371/journal.pcbi.1009214.

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The chemical master equation and its continuum approximations are indispensable tools in the modeling of chemical reaction networks. These are routinely used to capture complex nonlinear phenomena such as multimodality as well as transient events such as first-passage times, that accurately characterise a plethora of biological and chemical processes. However, some mechanisms, such as heterogeneous cellular growth or phenotypic selection at the population level, cannot be represented by the master equation and thus have been tackled separately. In this work, we propose a unifying framework tha

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25

Gao, Wenpei, Peter Tieu, Christopher Addiego, Yanling Ma, Jianbo Wu, and Xiaoqing Pan. "Probing the dynamics of nanoparticle formation from a precursor at atomic resolution." Science Advances 5, no. 1 (2019): eaau9590. http://dx.doi.org/10.1126/sciadv.aau9590.

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Control of reduction kinetics and nucleation processes is key in materials synthesis. However, understanding of the reduction dynamics in the initial stages is limited by the difficulty of imaging chemical reactions at the atomic scale; the chemical precursors are prone to reduction by the electron beams needed to achieve atomic resolution. Here, we study the reduction of a solid-state Pt precursor compound in an aberration-corrected transmission electron microscope by combining low-dose and in situ imaging. The beam-sensitive Pt precursor, K2PtCl4, is imaged at atomic resolution, enabling det

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26

Hubbard, Joshua A., Meng-Dawn Cheng, Lawrence Cheung, Jared R. Kirsch, Jason M. Richards, and Glenn A. Fugate. "UO2F2 particulate formation in an impinging jet gas reactor." Reaction Chemistry & Engineering 6, no. 8 (2021): 1428–47. http://dx.doi.org/10.1039/d1re00105a.

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27

Vázquez, Saulo, Xose Otero, and Emilio Martinez-Nunez. "A Trajectory-Based Method to Explore Reaction Mechanisms." Molecules 23, no. 12 (2018): 3156. http://dx.doi.org/10.3390/molecules23123156.

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The tsscds method, recently developed in our group, discovers chemical reaction mechanisms with minimal human intervention. It employs accelerated molecular dynamics, spectral graph theory, statistical rate theory and stochastic simulations to uncover chemical reaction paths and to solve the kinetics at the experimental conditions. In the present review, its application to solve mechanistic/kinetics problems in different research areas will be presented. Examples will be given of reactions involved in photodissociation dynamics, mass spectrometry, combustion chemistry and organometallic cataly

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28

Kravchenko, Tamara A., and Igor V. Aristov. "KINETICS AND DYNAMICS OF REDOX SORPTION." Solvent Extraction and Ion Exchange 17, no. 4 (1999): 927–1000. http://dx.doi.org/10.1080/07366299908934637.

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29

Siré, Ernst-Olof. "Comparative Dynamics of Constrained Mass Action Kinetics." Berichte der Bunsengesellschaft für physikalische Chemie 89, no. 6 (1985): 682–85. http://dx.doi.org/10.1002/bbpc.19850890621.

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30

Waizmann, Tabea, Luca Bortolussi, Andrea Vandin, and Mirco Tribastone. "Improved estimations of stochastic chemical kinetics by finite-state expansion." Proceedings of the Royal Society A: Mathematical, Physical and Engineering Sciences 477, no. 2251 (2021): 20200964. http://dx.doi.org/10.1098/rspa.2020.0964.

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Stochastic reaction networks are a fundamental model to describe interactions between species where random fluctuations are relevant. The master equation provides the evolution of the probability distribution across the discrete state space consisting of vectors of population counts for each species. However, since its exact solution is often elusive, several analytical approximations have been proposed. The deterministic rate equation (DRE) gives a macroscopic approximation as a compact system of differential equations that estimate the average populations for each species, but it may be inac

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31

Chen, Irene A., and Martin A. Nowak. "From Prelife to Life: How Chemical Kinetics Become Evolutionary Dynamics." Accounts of Chemical Research 45, no. 12 (2012): 2088–96. http://dx.doi.org/10.1021/ar2002683.

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32

Goldberg, V. M. "Dynamics of Coronavirus spread in terms of chemical reaction kinetics." Russian Chemical Bulletin 69, no. 10 (2020): 2022–28. http://dx.doi.org/10.1007/s11172-020-2996-z.

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33

Farantos, Stavros C. "Hamiltonian Computational Chemistry: Geometrical Structures in Chemical Dynamics and Kinetics." Entropy 26, no. 5 (2024): 399. http://dx.doi.org/10.3390/e26050399.

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The common geometrical (symplectic) structures of classical mechanics, quantum mechanics, and classical thermodynamics are unveiled with three pictures. These cardinal theories, mainly at the non-relativistic approximation, are the cornerstones for studying chemical dynamics and chemical kinetics. Working in extended phase spaces, we show that the physical states of integrable dynamical systems are depicted by Lagrangian submanifolds embedded in phase space. Observable quantities are calculated by properly transforming the extended phase space onto a reduced space, and trajectories are integra

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34

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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35

Peluso, Andrea, Tonino Caruso, Alessandro Landi, and Amedeo Capobianco. "The Dynamics of Hole Transfer in DNA." Molecules 24, no. 22 (2019): 4044. http://dx.doi.org/10.3390/molecules24224044.

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High-energy radiation and oxidizing agents can ionize DNA. One electron oxidation gives rise to a radical cation whose charge (hole) can migrate through DNA covering several hundreds of Å, eventually leading to irreversible oxidative damage and consequent disease. Understanding the thermodynamic, kinetic and chemical aspects of the hole transport in DNA is important not only for its biological consequences, but also for assessing the properties of DNA in redox sensing or labeling. Furthermore, due to hole migration, DNA could potentially play an important role in nanoelectronics, by acting as

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36

Wojtalik, Michał, Krzysztof Wojtas, Weronika Gołębiowska, Maria Jarząbek, Wojciech Orciuch, and Łukasz Makowski. "Molybdenum Disulphide Precipitation in Jet Reactors: Introduction of Kinetics Model for Computational Fluid Dynamics Calculations." Molecules 27, no. 12 (2022): 3943. http://dx.doi.org/10.3390/molecules27123943.

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In our previous work, we used the population balance method to develop a molybdenum disulphide kinetics model consisting of a set of differential equations and constants formulated to express the kinetics of complex chemical reactions leading to molybdenum disulphide precipitation. The purpose of the study is to improved the model to describe the occurring phenomena more thoroughly and have introduced computational fluid dynamics (CFD) modelling to conduct calculations for various reactor geometries. CFD simulations supplemented with our nucleation and growth kinetics model can predict the imp

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37

Surzhikov, S. T. "NON-EQUILIBRIUM SUPERSONIC FLOW AROUND A BLUNT." Известия Российской академии наук. Механика жидкости и газа, no. 2 (March 1, 2023): 123–37. http://dx.doi.org/10.31857/s0568528122600722.

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The computational model designed for studying the processes of non-equilibrium physicochemical gas dynamics in supersonic rarefied-air flow past a blunt plate of finite dimensions under the laboratory experiment conditions is formulated. The computational model is based on the two-dimensional Navier–Stokes equations, the energy conservation laws for the translational degrees of freedom of atoms and molecules and the vibrational degrees of freedom of diatomic molecules, and the chemical kinetics and diffusion equations for individual components of partially ionized gas flow. The basic gas dynam

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38

Surzhikov, S. T. "Non-Equilibrium Supersonic Flow Past a Blunt Plate at High Angle of Attack." Fluid Dynamics 58, no. 1 (2023): 113–27. http://dx.doi.org/10.1134/s0015462822700033.

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Abstract The computational model designed for studying the processes of non-equilibrium physicochemical gas dynamics in supersonic rarefied-air flow past a blunt plate of finite dimensions under the laboratory experiment conditions is formulated. The computational model is based on the two-dimensional Navier–Stokes equations, the energy conservation laws for the translational degrees of freedom of atoms and molecules and the vibrational degrees of freedom of diatomic molecules, and the chemical kinetics and diffusion equations for individual components of partially ionized gas flow. The basic

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39

Liu, Qiong, and Jin Wang. "Quantifying the flux as the driving force for nonequilibrium dynamics and thermodynamics in non-Michaelis–Menten enzyme kinetics." Proceedings of the National Academy of Sciences 117, no. 2 (2019): 923–30. http://dx.doi.org/10.1073/pnas.1819572117.

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The driving force for active physical and biological systems is determined by both the underlying landscape and nonequilibrium curl flux. While landscape can be experimentally quantified from the histograms of the collected real-time trajectories of the observables, quantifying the experimental flux remains challenging. In this work, we studied the single-molecule enzyme dynamics of horseradish peroxidase with dihydrorhodamine 123 and hydrogen peroxide (H2O2) as substrates. Surprisingly, significant deviations in the kinetics from the conventional Michaelis–Menten reaction rate were observed.

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40

Benjamin, Ilan. "Chemical Reaction Dynamics at Liquid Interfaces: A Computational Approach." Progress in Reaction Kinetics and Mechanism 27, no. 2 (2002): 87–126. http://dx.doi.org/10.3184/007967402103165360.

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Recent advances in experimental and theoretical studies of liquid interfaces provide remarkable evidence for the unique properties of these systems. In this review we examine how these properties affect the thermodynamics and kinetics of chemical reactions which take place at the liquid/vapor interface and at the liquid/liquid interface. We demonstrate how the rapidly varying density and viscosity, the marked changes in polarity and the surface roughness manifest themselves in isomerization, electron transfer and photodissociation reactions.

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41

Field, Richard J. "Chaos in the Belousov–Zhabotinsky reaction." Modern Physics Letters B 29, no. 34 (2015): 1530015. http://dx.doi.org/10.1142/s021798491530015x.

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The dynamics of reacting chemical systems is governed by typically polynomial differential equations that may contain nonlinear terms and/or embedded feedback loops. Thus the dynamics of such systems may exhibit features associated with nonlinear dynamical systems, including (among others): temporal oscillations, excitability, multistability, reaction-diffusion-driven formation of spatial patterns, and deterministic chaos. These behaviors are exhibited in the concentrations of intermediate chemical species. Bifurcations occur between particular dynamic behaviors as system parameters are varied

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42

Mankelevich, Yu A., T. V, Rakhimova, D. G. Voloshin, and A. A. Chukalovskii. "Vibrationally Excited Ozone in Kinetics of O/N/Ar Mixtures after Ozone Photolysis." Журнал физической химии 97, no. 5 (2023): 747–59. http://dx.doi.org/10.31857/s0044453723050151.

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The developed kinetics of the vibrationally excited states of ozone (with excitation of up to five vibrational quanta), built into the chemical kinetics of O/N/Ar mixtures, was used to model the series of photolysis experiments of V.N. Azyazov et al. The experimental and calculated dynamics of O3 and O2(a1∆) in various O3/O2/Ar mixtures were compared. The dynamics of chemiluminescent radiation of NO∗2NO2∗ in the titration technique and the applicability of this technique to measuring the dynamics of O atoms in an O3/O2/N2O/Ar mixture were considered. The dynamics of various states of O3(v1,v2,

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43

Khan, Maryam, Zubair Ahmad, Farhad Ali, Naveed Khan, Ilyas Khan, and Kottakkaran Sooppy Nisar. "Dynamics of two-step reversible enzymatic reaction under fractional derivative with Mittag-Leffler Kernel." PLOS ONE 18, no. 3 (2023): e0277806. http://dx.doi.org/10.1371/journal.pone.0277806.

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Chemical kinetics is a branch of chemistry that is founded on understanding chemical reaction rates. Chemical kinetics relates many aspects of cosmology, geology, and even in some cases of, psychology. There is a need for mathematical modelling of these chemical reactions. Therefore, the present research is based on chemical kinetics-based modelling and dynamics of enzyme processes. This research looks at the two-step substrate-enzyme reversible response. In the two step-reversible reactions, substrate combines with enzymes which is further converted into products with two steps. The model is

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44

Middleman, Stanley. "The interaction of chemical kinetics and diffusion in the dynamics of chemical vapor infiltration." Journal of Materials Research 4, no. 6 (1989): 1515–24. http://dx.doi.org/10.1557/jmr.1989.1515.

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The classical model of Chemical Vapor Infiltration (CVI) treats diffusion and surface reaction in a representative cylindrical pore. Two significant modifications to that approach are presented herein. One accounts for more complex chemistry by allowing for both gas-phase and surface reactions which lead to film growth. The other couples the pore model to a reactor model for the region external to the porous preform. The results demonstrate that it is possible to select chemical schemes that yield densification from the interior to the exterior of the preform, thus avoiding premature trapping

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45

Venier, Cesar M., Erick Torres, Gastón G. Fouga, Rosa A. Rodriguez, Germán Mazza, and Andres Reyes Urrutia. "Computational Modeling of Biomass Fast Pyrolysis in Fluidized Beds with Eulerian Multifluid Approach." Fluids 9, no. 12 (2024): 301. https://doi.org/10.3390/fluids9120301.

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This study investigated the fast pyrolysis of biomass in fluidized-bed reactors using computational fluid dynamics (CFD) with an Eulerian multifluid approach. A detailed analysis was conducted on the influence of various modeling parameters, including hydrodynamic models, heat transfer correlations, and chemical kinetics, on the product yield. The simulation framework integrated 2D and 3D geometrical setups, with numerical experiments performed using OpenFOAM v11 and ANSYS Fluent v18.1 for cross-validation. While yield predictions exhibited limited sensitivity to drag and thermal models (with

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Evteev, Alexander V., Elena V. Levchenko, Irina V. Belova, and Graeme E. Murch. "Theoretical Studies of Diffusion Kinetics in Austenite." Defect and Diffusion Forum 273-276 (February 2008): 455–60. http://dx.doi.org/10.4028/www.scientific.net/ddf.273-276.455.

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We report on the computer simulation (using molecular dynamics and lattice relaxation) to explore tracer and chemical diffusion (carbon) kinetics in austenite at low carbon contents. It was found by molecular dynamics simulations that the detailed balance relations are not valid for the second nearest neighbours in the movements of the carbon interstitial atoms. The effect of a possible split energy level at the second nearest neighbour positions is analysed from a theoretical point of view.

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Bobadilla-Fazzini, Roberto A., Patricia Piña, Veronica Gautier, Karen Brunel, and Pilar Parada. "Microbial & Mineralogical Dynamics during Copper Sulfides Bioleaching, the Search for the Missing Link." Advanced Materials Research 1130 (November 2015): 131–35. http://dx.doi.org/10.4028/www.scientific.net/amr.1130.131.

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Bioleaching involves a chemical-microbial-driven dynamic process of oxidation and dissolution, as well as precipitation and formation of surface secondary phases that change the copper sulfide exposure/occlusion profiles. This dynamic process determines the kinetics of copper sulfides bioleaching. Former studies have shown the microbiological dynamics of the leaching solutions, and most mineralogical studies have been done with pure copper sulfide species under controlled conditions. In this work we aim to unravel the link between the microbiology and the mineralogy during the bioleaching of a

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Knecht, Stephan, Andrey N. Pravdivtsev, Jan-Bernd Hövener, Alexandra V. Yurkovskaya, and Konstantin L. Ivanov. "Quantitative description of the SABRE process: rigorous consideration of spin dynamics and chemical exchange." RSC Advances 6, no. 29 (2016): 24470–77. http://dx.doi.org/10.1039/c5ra28059a.

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Mitić, Milan, and Jelena Mitić. "Unveiling the Dynamics of “Vranac” Wine Anthocyanins Oxidation: Insights from Accelerated Chemical Testing." Chemia Naissensis 6, no. 2 (2024): 46–69. http://dx.doi.org/10.46793/chemn6.2.46m.

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To gain insights into the oxidative behavior of red wines, a comprehensive study was conducted. The rates of anthocyanins decrease were measured for “Vranac” red wine subjected to two different accelerated aging tests: chemical (with hydrogen peroxide) and thermal. The kinetics of malvidin-3-O-glucoside (M3G) and malvidin-3-O-acetylglucoside (M3AG) degradation in this red wine by hydrogen peroxide in aqueous solution at various temperatures were investigated. The trace amount of Cu(II) ions was used to catalyze the reaction, and it was monitored using an HPLC-DAD method through the application

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Guyot, Pierre, and Christophe Sigli. "Cluster Dynamics Modelling of the Precipitation Kinetics in Al(ZrSc) Alloys." Materials Science Forum 519-521 (July 2006): 291–96. http://dx.doi.org/10.4028/www.scientific.net/msf.519-521.291.

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The precipitation kinetics path in multi-component alloys may involve a competition between atomic mobilities and precipitates thermodynamic stability. Cluster dynamics modelling (CDM) is a simulation method that allows to describe this competition without introducing any heuristic assumptions as, for example, in the classical theory of nucleation. CDM consists in solving numerically, for each time increment, the master equations expressing the balance of solute exchanges (absorption and emission) between clusters/precipitates. A key issue is the energetics of the nano-clusters in the nucleati

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