Relevant bibliographies by topics / Computational Reaction Kinetics

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  2. Dissertations / Theses
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Academic literature on the topic 'Computational Reaction Kinetics'

Author: Grafiati
Published: 7 September 2023

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Journal articles on the topic "Computational Reaction Kinetics"

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Christophorov, L. N. "Indirect Evidences of Conformational Regulation in Protein Reactions: How Much Can Be Learnt?" Ukrainian Journal of Physics 57, no. 7 (July 30, 2012): 746. http://dx.doi.org/10.15407/ujpe57.7.746.

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Almost all reactions of proteins manifest deviations from the simple behaviour prescribed by standard (bio)chemical kinetics. This is caused by the extraordinary structural lability of protein macromolecules which is often not less important for the reaction efficiency than the properties of the active center. Unveiling the mechanisms of structural regulation encounters serious difficulties because of their hidden character, as either modern experiments or computational methods still fall short of monitoring simultaneously the reaction events and concomitant conformational changes, so that one has to decipher the reaction kinetics only. Nevertheless, it is possible to come to reliable conclusions on the mode of operation of proteins and the character of their structural relaxation with the help of a convenient and computationally accessible approach expounded in the present paper.
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König, Matthias. "cy3sabiork: A Cytoscape app for visualizing kinetic data from SABIO-RK." F1000Research 5 (July 18, 2016): 1736. http://dx.doi.org/10.12688/f1000research.9211.1.

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Kinetic data of biochemical reactions are essential for the creation of kinetic models of biochemical networks. One of the main resources of such information is SABIO-RK, a curated database for kinetic data of biochemical reactions and their related information. Despite the importance for computational modelling there has been no simple solution to visualize the kinetic data from SABIO-RK. In this work, I present cy3sabiork, an app for querying and visualization of kinetic data from SABIO-RK in Cytoscape. The kinetic information is accessible via a combination of graph structure and annotations of nodes, with provided information consisting of: (I) reaction details, enzyme and organism; (II) kinetic law, formula, parameters; (III) experimental conditions; (IV) publication; (V) additional annotations. cy3sabiork creates an intuitive visualization of kinetic entries in form of a species-reaction-kinetics graph, which reflects the reaction-centered approach of SABIO-RK. Kinetic entries can be imported in SBML format from either the SABIO-RK web interface or via web service queries. The app allows for easy comparison of kinetic data, visual inspection of the elements involved in the kinetic record and simple access to the annotation information of the kinetic record. I applied cy3sabiork in the computational modelling of galactose metabolism in the human liver.
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Menshutina, Natalia V., Igor V. Lebedev, Evgeniy A. Lebedev, Ratmir R. Dashkin, Mikhail V. Shishanov, and Maxim L. Burdeyniy. "STUDY AND MODELING 4,4'-DIAMINODIPHENYLMETHANE SYNTHESIS." IZVESTIYA VYSSHIKH UCHEBNYKH ZAVEDENII KHIMIYA KHIMICHESKAYA TEKHNOLOGIYA 64, no. 4 (April 11, 2021): 100–103. http://dx.doi.org/10.6060/ivkkt.20216404.6314.

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The presented work is devoted to reactions of obtaining 4,4´-diaminodiphenylmethane in the presence of a catalyst. The work describes the importance of studying 4,4´-diaminodiphenylmethane obtaining process and possibility of cellular automata approach in modelling chemical reactions. Cellular automata model which allows to predict the kinetic curves of the studied 4,4´-diaminodiphenylmethane-obtaining reaction. Model reflects two processes that are observed in the system under study - the movement of reagents under the stirring and the reaction in the presence of a catalyst. The suggested model does not use complex calculations for operation and can be implemented using high-performance parallel computing, which will speed up calculations and reduce the requirements for computing resources. The developed model was used to carry out computational experiments under various conditions. Since the model contains a number of empirical parameters, first computational experiments were carried out, which made it possible to establish the relationship between the model parameters and real values. Then, computational experiments were carried out to predict the kinetic curves of the studied reactions and were compared with the corresponding experimental data. The suggested model is suitable for predicting 4,4´-diaminodiphenylmethane-obtaining reaction kinetics. Also, model can be the part of complex multiscale modeling from the molecule level to the level of the entire apparatus.
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Rosero Chicaíza, David Camilo, and Bibian A. Hoyos. "Reaction kinetic parameters for a distributed model of transport and reaction in Pd/Rh/CeZrO three-way catalytic converters." DYNA 86, no. 210 (July 1, 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 distributed reaction kinetic parameters, produced an excellent agreement with the experimental data of concentration at the end of the channels. Also, the model reproduced the most important concentration changes for the gas components in the specified temperature range and allowed simulations with excess oxygen and different thicknesses.
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Menshutina, Natalia, Igor Lebedev, Evgeniy Lebedev, Andrey Kolnoochenko, Alexander Troyankin, Ratmir Dashkin, Michael Shishanov, Pavel Flegontov, and Maxim Burdeyniy. "Complex Modelling and Design of Catalytic Reactors Using Multiscale Approach—Part 2: Catalytic Reactions Modelling with Cellular Automata Approach." Computation 8, no. 4 (October 10, 2020): 87. http://dx.doi.org/10.3390/computation8040087.

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The presented work is devoted to reactions of obtaining 4,4’-Diaminodiphenylmethane (MDA) in the presence of a catalyst model. The work describes the importance of studying the MDA obtaining process and the possibility of the cellular automata (CA) approach in the modelling of chemical reactions. The work suggests a CA-model that makes it possible to predict the kinetic curves of the studied MDA-obtaining reaction. The developed model was used to carry out computational experiments under the following different conditions—aniline:formaldehyde:catalyst ratios, stirrer speed, and reaction temperature. The results of computational experiments were compared with the corresponding experimental data. The suggested model was shown to be suitable for predicting MDA-obtaining reaction kinetics. The proposed CA model can be used with the CFD model, suggested in Part 1, allowing the implementation of complex multiscale modeling of a flow catalytic reactor from the molecule level to the level of the entire apparatus.
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Ke, Wei, Guang-Jin Chen, and Daoyi Chen. "Methane–propane hydrate formation and memory effect study with a reaction kinetics model." Progress in Reaction Kinetics and Mechanism 45 (January 2020): 146867832090162. http://dx.doi.org/10.1177/1468678320901622.

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Although natural gas hydrates and hydrate exploration have been extensively studied for decades, the reaction kinetics and nucleation mechanism of hydrate formation is not fully understood. In its early stage, gas hydrate formation can be assumed to be an autocatalytic kinetic reaction with nucleation and initial growth. In this work, a reaction kinetics model has been established to form structure II methane–propane hydrate in an isochoric reactor. The computational model consists of six pseudo-elementary reactions for three dynamic processes: (1) gas dissolution into the bulk liquid, (2) a slow buildup of hydrate precursors for nucleation onset, and (3) rapid and autocatalytic hydrate growth after onset. The model was programmed using FORTRAN, with initiating parameters and rate constants that were derived or obtained from data fitted using experimental results. The simulations indicate that the length of nucleation induction is determined largely by an accumulation of oligomeric hydrate precursors up to a threshold value. The slow accumulation of precursors is the rate-limiting step for the overall hydrate formation, and its conversion into hydrate particles is critical for the rapid, autocatalytic reaction. By applying this model, the memory effect for hydrate nucleation was studied by assigning varied initial amounts of precursor or hydrate species in the simulations. The presence of pre-existing precursors or hydrate particles could facilitate the nucleation stage with a reduced induction time, and without affecting hydrate growth. The computational model with the performed simulations provides insight into the reaction kinetics and nucleation mechanism of hydrate formation.
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Yen, Shih-Wei, Wei-Hsin Chen, Jo-Shu Chang, Chun-Fong Eng, Salman Raza Naqvi, and Pau Loke Show. "Torrefaction Thermogravimetric Analysis and Kinetics of Sorghum Distilled Residue for Sustainable Fuel Production." Sustainability 13, no. 8 (April 11, 2021): 4246. http://dx.doi.org/10.3390/su13084246.

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This study investigated the kinetics of isothermal torrefaction of sorghum distilled residue (SDR), the main byproduct of the sorghum liquor-making process. The samples chosen were torrefied isothermally at five different temperatures under a nitrogen atmosphere in a thermogravimetric analyzer. Afterward, two different kinetic methods, the traditional model-free approach, and a two-step parallel reaction (TPR) kinetic model, were used to obtain the torrefaction kinetics of SDR. With the acquired 92–97% fit quality, which is the degree of similarity between calculated and real torrefaction curves, the traditional method approached using the Arrhenius equation showed a poor ability on kinetics prediction, whereas the TPR kinetic model optimized by the particle swarm optimization (PSO) algorithm showed that all the fit qualities are as high as 99%. The results suggest that PSO can simulate the actual torrefaction kinetics more accurately than the traditional kinetics approach. Moreover, the PSO method can be further employed for simulating the weight changes of reaction intermediates throughout the process. This computational method could be used as a powerful tool for industrial design and optimization in the biochar manufacturing process.
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Huang, Sijia, Kangmin Kim, Grant M. Musgrave, Marcus Sharp, Jasmine Sinha, Jeffrey W. Stansbury, Charles B. Musgrave, and Christopher N. Bowman. "Determining Michael acceptor reactivity from kinetic, mechanistic, and computational analysis for the base-catalyzed thiol-Michael reaction." Polymer Chemistry 12, no. 25 (2021): 3619–28. http://dx.doi.org/10.1039/d1py00363a.

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

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A novel computational method based on a procedure combining accelerated direct dynamics with an efficient geometry-based post-processing algorithm is proposed for use in discovering reaction mechanisms and solving the kinetics of transition metal-catalyzed reactions.
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Gajewska, Magdalena, and Katarzyna Skrzypiec. "Kinetics of nitrogen removal processes in constructed wetlands." E3S Web of Conferences 26 (2018): 00001. http://dx.doi.org/10.1051/e3sconf/20182600001.

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The aim of this paper is to present a state-of-the-art review of the kinetics of nitrogen removal in constructed wetlands. Biological processes of nitrogen removal from wastewater can be described using equations and kinetic models. Hence, these kinetic models which have been developed and evaluated allow for predicting the removal of nitrogen in treatment wetlands. One of the most important, first order removal model, which is still applied, was analysed and its rate coefficients and factors were compared. This study also demonstrates the validity of Monod and multiple Monod kinetics, commonly seen today. Finally, a computational example of the reaction kinetics of nitrogen removal was also included in the study.
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Dissertations / Theses on the topic "Computational Reaction Kinetics"

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

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A deep understanding of molecular reactions is a challenging task since the range of time and energy covered implies a wide and dense grid for the numerical representation of the reactive Hamiltonian. For a computational chemist, the accurate prediction of its value starting from the definition of reactants and products is fascinating and demanding, but can be extremely useful for further investigation and optimization problems. Several methods, all derived by the Transition State Theory, have been developed to avoid the computational cost of the Hamiltonian representation on a large, multidimensional grid; we investigate these strategies both in the time and energy domain to explore the advan- tages and drawbacks of these reciprocal spaces. Since we want to increase the range of applicability of the calcula- tion of thermal rate constants to medium size molecules, which can have floppy geometries with low frequency modes, we introduce a dedicated treatment of such modes based on the Intrinsic Reaction Path of Fukui. In Part i, we introduce the theoretical instrument used to perform our calculation, both in energy and time domain; Part ii is devoted to the presentation of the applications, mainly focused on current issues in astrochemical studies. Appendices treat specific topics, like Möller operators, essential for the comprehension of the theory but too long to be inserted in Part i.
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Rogge, Torben. "Experimental and Computational Studies on Ruthenium- and Manganese-Catalyzed C-H and C-C Activation." Doctoral thesis, Niedersächsische Staats- und Universitätsbibliothek Göttingen, 2019. http://hdl.handle.net/21.11130/00-1735-0000-0005-1298-B.

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

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In the last two decades, Computational Fluid Dynamics (CFD) has shown great potential as a powerful and cost-efficient tool to troubleshoot existing disinfection contactors and improve future designs for the water and wastewater treatment utilities. In the first part of this dissertation two CFD simulation methodologies or strategies for computing turbulent flow are evaluated in terms of the predicted hydraulic performance of contactors. In the LES (large eddy simulation) methodology, the more energetic, larger scales of the turbulence are explicitly computed or resolved by the grid. In the less computationally intensive RANS (Reynolds-averaged Navier-Stokes) methodology, only the mean component of the flow is resolved and the effect of the unresolved turbulent scales is accounted for through a turbulence model. For baffled contactors, RANS performs on par with the LES in predicting hydraulic performance indices. In this type of contactors, hydraulic performance is primarily determined by quasi-steady recirculating (dead) zones within the contactor chambers which are well-resolved in both RANS and LES. Testing of the RANS methodology is also performed for a wastewater stabilization pond leading to prediction of hydraulic performance indices in good agreement with field measurements. However, for column contactors, LES performs better than RANS due to the ability of the LES to resolve unsteady or unstable flow structure associated with spatial transition to turbulence which is important in the determination of the hydraulic performance of the contactor. In the second part of this dissertation the RANS methodology is adapted in order to develop a novel modeling framework for ozone disinfection of drinking water. This framework is unique as it combines CFD with kinetics-based reaction modeling to predict disinfection performance and bromate formation for the first time. Bromate, a human health hazard, is an undesired by-product of the disinfection of drinking water via ozonation. The modeling framework is validated via application to a full-scale ozone contactor. Predictions of ozone and bromate concentrations are consistent with data from physical experiments.
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Adhikari, Sudip. "Accelerating the Computation of Chemical Reaction Kinetics for Modeling Turbulent Reacting Flows." University of Akron / OhioLINK, 2017. http://rave.ohiolink.edu/etdc/view?acc_num=akron1510259399348102.

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

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In order to better understand the kinetics of gas phase bimolecular exchange reactions a computer program has been written which allows easy exploration of the time dependent and vibrational level dependent details of this class of reactions. BIMSIM (for BIMolecular exchange reaction SIMulation) is intended as a very flexible "virtual laboratory" which can easily be configured and reconfigured for a wide range of different experiments (e.g., laser pulse or shock tube), different initial conditions (e.g., of temperature, reactant concentration, and molecular environment), for different reactions in this class, and for different levels of approximation. In order to test the validity and demonstrate the use of the program a reaction system was found for which appropriate input data is available and for which suitably detailed analytical calculations have been done. Agreement was found to be excellent. Using BIMSIM, results of chemical interest were obtained for the reaction Br + HCl $\to$ HBr + Cl. It was found that non-equilibrium depletion of the vibrational levels of HCl are as much as a factor of 10 and that they depend on the relative amounts of Br, HCl and inert diluent He, as well as on the temperature, becoming more pronounced around 500 K. Interesting details of the time dependence of the fractional level populations are discussed.
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Gaidamauskaitė, Evelina. "Computational Modeling of Complex Reactions Kinetics in Biosensors." Doctoral thesis, Lithuanian Academic Libraries Network (LABT), 2011. http://vddb.laba.lt/obj/LT-eLABa-0001:E.02~2011~D_20111122_102523-68545.

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Biosensors are analytical devices made up of a combination of a biological entity, usually an enzyme, that recognizes a specific analyte (substrate) and the transducer that translates the biorecognition event into a signal. In order to create new types of biosensors the corresponding experimental studies are necessary. Computational experiments could very well replace very expensive physical ones. However, the multi-step character of a chemical reaction scheme must be considered and modeled accordingly. In this thesis such reaction schemes were studied in great details. Original mathematical models were developed for optical peroxidase-based and amperometric laccase-based biosensors. The deterministic nature of model construction allows the automated models to be built. Based on this assumption flexible model for computational modeling of different practical multistep biosensors was developed. In order to optimize the numerical solution of the reaction-diffusion type equations common finite difference schemes were compared. The comparison shows that the fastest schemes to achieve the required relative error are implicit and Hopscotch schemes. For the problems where accuracy is not a significant factor but the speed is, the simplest explicit scheme should be used. Applying the new flexible model a computational modeling of the multi-step biosensors were produced. The modeling of laccase biosensor explained and confirmed the synergistic effect. The computational modeling of the... [to full text]
Biojutikliai yra analitiniai įtaisai sudaryti iš biologiškai aktyvios bei selektyviai atpažįstančios substratą medžiagos, dažniausiai fermento, ir keitiklio formuojančio makroskopinį fizinį signalą. Naujų įtaisų kūrimui būtini lygiagretūs eksperimentiniai tyrimai. Skaitiniai eksperimentai gali patikimai pakeisti fizinius. Modeliuojant tokius biojutiklius, būtina atsižvelgti į juose vykstančių procesų daugiapakopį pobūdį. Šiame darbe nuodugniai ištirtos tokių reakcijų schemų savybės. Sudaryti originalūs matematiniai modeliai optiniam peroksidaziniam bei amperometriniam lakaziniam daugiapakopiams biojutikliams. Deterministinė modelių sudarymo proceso prigimtis leidžia jį automatizuoti. Remiantis šiuo principu sukurtas bendras įrankis kompiuteriniam daugiapakopių biojutiklių modeliavimui. Siekiant optimizuoti skaitinį sprendimą palygintos dažniausiai naudojamos baigtinių skirtumų skaitinio sprendimo schemos sprendžiant reakcijos - difuzijos lygtis. Pastarasis palyginimas parodė, kad greičiausiai reikiamas sprendinio tikslumas pasiekiamas taikant neišreikštinę bei Hopscotch schemas. Uždaviniams, kuriems sparta svarbesnė už tikslumą, turėtų būti taikoma išreikštinė schema. Taikant naują įrankį atliktas kompiuterinis daugiapakopių biojutiklių modeliavimas. Kompiuterinis lakazinio biojutiklio modeliavimas teoriškai paaiškino eksperimentiškai stebėtą sinergetinę mediatoriaus įtaką biojutiklio atsakui. Peroksidazinio biojutiklio kompiuterinio modeliavimo rezultatai parodė, kad plataus... [toliau žr. visą tekstą]
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Remmert, Sarah M. "Reduced dimensionality quantum dynamics of chemical reactions." Thesis, University of Oxford, 2011. http://ora.ox.ac.uk/objects/uuid:7f96405f-105c-4ca3-9b8a-06f77d84606a.

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In this thesis a reduced dimensionality quantum scattering model is applied to the study of polyatomic reactions of type X + CH4 <--> XH + CH3. Two dimensional quantum scattering of the symmetric hydrogen exchange reaction CH3+CH4 <--> CH4+CH3 is performed on an 18-parameter double-Morse analytical function derived from ab initio calculations at the CCSD(T)/cc-pVTZ//MP2/cc-pVTZ level of theory. Spectator mode motion is approximately treated via inclusion of curvilinear or rectilinear projected zero-point energies in the potential surface. The close-coupled equations are solved using R-matrix propagation. The state-to-state probabilities and integral and differential cross sections show the reaction to be primarily vibrationally adiabatic and backwards scattered. Quantum properties such as heavy-light-heavy oscillating reactivity and resonance features significantly influence the reaction dynamics. Deuterium substitution at the primary site is the dominant kinetic isotope effect. Thermal rate constants are in excellent agreement with experiment. The method is also applied to the study of electronically nonadiabatic transitions in the CH3 + HCl <--> CH4 + Cl(2PJ) reaction. Electrovibrational basis sets are used to construct the close-coupled equations, which are solved via Rmatrix propagation using a system of three potential energy surfaces coupled by spin-orbit interaction. Ground and excited electronic surfaces are developed using a 29-parameter double-Morse function with ab initio data at the CCSD(T)/ccpV( Q+d)Z-dk//MP2/cc-pV(T+d)Z-dk level of theory, and with basis set extrapolated data, both corrected via curvilinear projected spectator zero-point energies. Coupling surfaces are developed by fitting MCSCF/cc-pV(T+d)Z-dk ab initio spin orbit constants to 8-parameter functions. Scattering calculations are performed for the ground adiabatic and coupled surface models, and reaction probabilities, thermal rate constants and integral and differential cross sections are presented. Thermal rate constants on the basis set extrapolated surface are in excellent agreement with experiment. Characterisation of electronically nonadiabatic nonreactive and reactive transitions indicate the close correlation between vibrational excitation and nonadiabatic transition. A model for comparing the nonadiabatic cross section branching ratio to experiment is discussed.
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Alecu, Ionut M. "Kinetic studies and computational modeling of atomic chlorine reactions in the gas phase." Thesis, University of North Texas, 2009. https://digital.library.unt.edu/ark:/67531/metadc12071/.

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The gas phase reactions of atomic chlorine with hydrogen sulfide, ammonia, benzene, and ethylene are investigated using the laser flash photolysis / resonance fluorescence experimental technique. In addition, the kinetics of the reverse processes for the latter two elementary reactions are also studied experimentally. The absolute rate constants for these processes are measured over a wide range of conditions, and the results offer new accurate information about the reactivity and thermochemistry of these systems. The temperature dependences of these reactions are interpreted via the Arrhenius equation, which yields significantly negative activation energies for the reaction of the chlorine atom and hydrogen sulfide as well as for that between the phenyl radical and hydrogen chloride. Positive activation energies which are smaller than the overall endothermicity are measured for the reactions between atomic chlorine with ammonia and ethylene, which suggests that the reverse processes for these reactions also possess negative activation energies. The enthalpies of formation of the phenyl and β-chlorovinyl are assessed via the third-law method. The stability and reactivity of each reaction system is further rationalized based on potential energy surfaces, computed with high-level ab initio quantum mechanical methods and refined through the inclusion of effects which arise from the special theory of relativity. Large amounts of spin-contamination are found to result in inaccurate computed thermochemistry for the phenyl and ethyl radicals. A reformulation of the computational approach to incorporate spin-restricted reference wavefunctions yields computed thermochemistry in good accord with experiment. The computed potential energy surfaces rationalize the observed negative temperature dependences in terms of a chemical activation mechanism, and the possibility that an energized adduct may contribute to product formation is investigated via RRKM theory.
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Alecu, Ionut M. Marshall Paul. "Kinetic studies and computational modeling of atomic chlorine reactions in the gas phase." [Denton, Tex.] : University of North Texas, 2009. http://digital.library.unt.edu/ark:/67531/metadc12071.

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

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This PhD thesis focuses on the theoretical and computational modeling of gas phase chemical reactions, with a particular emphasis on astrophysical and atmospherical ones. The ability to accurately determine the rate coefficients of key elementary reactions is deeply connected to the accurate determination of geometrical parameters, vibrational frequencies and, even more importantly, electronic energies and zeropoint energy corrections of reactants, transition states, intermediates and products involved in the chemical reaction, together with a suitable choice of the statistical approach for the rate computation (i.e. the proper transition state theory model). The main factor limiting the accuracy of this process is the computational time requested to reach meaningful results (i.e. reaching subchemical accuracy below 1 kJ mol−1), which increases dramatically with the the size of the system under investigation. For small-sized systems, several nonempirical procedures have been developed and presented in the literature. However, for larger systems the well-known model chemistries are far from being parameter-free since they include some empirical parameters and employ geometries which are not fully reliable for transition states and noncovalent complexes possibly ruling the entrance channels. Based on these premises, this dissertation has been focused on the development of new “cheap” composite schemes, entirely based on the frozen core coupled cluster ansatz including single, double, and (perturbative) triple excitation calculations in conjunction with a triple-zeta quality basis set, including the contributions due to the extrapolation to the complete basis set limit and core-valence effects using second-order Møller- Plesset perturbation theory. For the first time the “cheap” scheme has been extended to explicitly-correlated methods, which have an improved performance with respect to their conventional counterparts. Benchmarks with different sets of state of the art energy barriers, interaction energies and geometrical parameters spanning a wide range of values show that, in the absence of strong multireference contributions, the proposed models outperforms the most well-known model chemistries, reaching a subchemical accuracy without any empirical parameter and with affordable computer times. Besides the composite schemes development efforts, a robust protocol for disclosing the thermochemistry and kinetics of reactions of atmospheric and astrophysical interest, rooted in the so-called ab initio-transition-state-theory-based master equation approach have been thoroughly investigated and validated.
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Books on the topic "Computational Reaction Kinetics"

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Molecular heterogeneous catalysis: A conceptual and computational approach. Weinheim: Wiley-VCH, 2003.

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

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

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

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

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

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

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

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

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

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Book chapters on the topic "Computational Reaction Kinetics"

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Winkelmann, Stefanie, and Christof Schütte. "Well-Mixed Stochastic Reaction Kinetics." In Stochastic Dynamics in Computational Biology, 1–36. Cham: Springer International Publishing, 2020. http://dx.doi.org/10.1007/978-3-030-62387-6_1.

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Goddard, William A. "Extracting Reaction Kinetics for Complex Reaction Systems." In Computational Materials, Chemistry, and Biochemistry: From Bold Initiatives to the Last Mile, 1097–108. Cham: Springer International Publishing, 2021. http://dx.doi.org/10.1007/978-3-030-18778-1_49.

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Kosenkov, Dmytro, Yana Kholod, Leonid Gorb, and Jerzy Leszczynski. "Evaluation of Proton Transfer in DNA Constituents: Development and Application of Ab Initio Based Reaction Kinetics." In Challenges and Advances in Computational Chemistry and Physics, 187–211. Dordrecht: Springer Netherlands, 2010. http://dx.doi.org/10.1007/978-90-481-3034-4_7.

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Sayikli, Cigdem, and Elife Zerrin Bagci. "Limitations of Using Mass Action Kinetics Method in Modeling Biochemical Systems: Illustration for a Second Order Reaction." In Computational Science and Its Applications - ICCSA 2011, 521–26. Berlin, Heidelberg: Springer Berlin Heidelberg, 2011. http://dx.doi.org/10.1007/978-3-642-21934-4_42.

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Rosi, Marzio, Dimitrios Skouteris, Nadia Balucani, Luca Mancini, Noelia Faginas Lago, Linda Podio, Claudio Codella, Bertrand Lefloch, and Cecilia Ceccarelli. "Electronic Structure and Kinetics Calculations for the Si+SH Reaction, a Possible Route of SiS Formation in Star-Forming Regions." In Computational Science and Its Applications – ICCSA 2019, 306–15. Cham: Springer International Publishing, 2019. http://dx.doi.org/10.1007/978-3-030-24302-9_22.

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Kubicki, James D., and Kevin M. Rosso. "Geochemical Kinetics via Computational Chemistry." In Molecular Modeling of Geochemical Reactions, 375–414. Chichester, UK: John Wiley & Sons, Ltd, 2016. http://dx.doi.org/10.1002/9781118845226.ch11.

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Coutinho, Nayara D., Valter H. Carvalho-Silva, Heibbe C. B. de Oliveira, and Vincenzo Aquilanti. "The $$ {\mathbf{HI}}\,\varvec{ + }\,{\mathbf{OH}}\, \to \,{\mathbf{H}}_{{\mathbf{2}}} {\mathbf{O}}\, + \,{\mathbf{I}} $$ HI + OH → H 2 O + I Reaction by First-Principles Molecular Dynamics: Stereodirectional and anti-Arrhenius Kinetics." In Computational Science and Its Applications – ICCSA 2017, 297–313. Cham: Springer International Publishing, 2017. http://dx.doi.org/10.1007/978-3-319-62404-4_22.

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Cossío, Fernando P. "Calculation of Kinetic Data Using Computational Methods." In Rate Constant Calculation for Thermal Reactions, 33–65. Hoboken, NJ, USA: John Wiley & Sons, Inc., 2011. http://dx.doi.org/10.1002/9781118166123.ch2.

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Dorning, Jack. "Nuclear Reactor Kinetics: 1934–1999 and Beyond." In Nuclear Computational Science, 375–457. Dordrecht: Springer Netherlands, 2009. http://dx.doi.org/10.1007/978-90-481-3411-3_8.

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Huidobro, J. A., I. Iglesias, B. F. Alfonso, C. Trobajo, and J. R. Garcia. "Modeling Chemical Kinetics in Solid State Reactions." In Computational Mathematics, Numerical Analysis and Applications, 229–33. Cham: Springer International Publishing, 2017. http://dx.doi.org/10.1007/978-3-319-49631-3_11.

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Conference papers on the topic "Computational Reaction Kinetics"

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Mirzaee Kakhki, Iman, Majid Charmchi, and Hongwei Sun. "Computational Investigation of Gallium Nitrite Ammonothermal Crystal Growth." In ASME 2013 Heat Transfer Summer Conference collocated with the ASME 2013 7th International Conference on Energy Sustainability and the ASME 2013 11th International Conference on Fuel Cell Science, Engineering and Technology. American Society of Mechanical Engineers, 2013. http://dx.doi.org/10.1115/ht2013-17506.

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This paper presents a rigorous approach to the simulation of the GaN growth process, which involves dissolution kinetics, transport by thermal convection and crystallization kinetics. So far, a wide range of numerical efforts have been published which provide valuable information on the flow field and temperature distribution in the hydrothermal crystal growth processes; however, no research has attempted to model the mass transfer in the nutrient porous basket nor did they present a modeling of the nutrient/mineralizers/solvent chemical reactions. In addition, the rate of crystallization was not numerically considered in the model. This paper shows the feasibility of developing a robust numerical code based on models that accurately account for the rate of nutrient dissolution and crystallization kinetics. Numerical simulation results revealed that chemical reaction kinetics can directly affect the crystallization rate and is a dominant factor in this phenomenon.
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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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Kapoor, Rajat, and Suresh Menon. "Computational Issues for Simulating Finite-Rate Kinetics in LES." In ASME Turbo Expo 2002: Power for Land, Sea, and Air. ASMEDC, 2002. http://dx.doi.org/10.1115/gt2002-30608.

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At present, large-eddy simulations (LES) of turbulent flames with multi-species finite-rate kinetics is computationally infeasible due to the enormous cost associated with computation of reaction kinetics in 3D flows. In a recent study, In-Situ Adaptive Tabulation (ISAT) and Artificial Neural Network (ANN) methodologies were developed for computing finite-rate kinetics in a cost effective manner. Although ISAT reduces the cost of direct integration considerably, the ISAT tables require significant on-line storage in memory and can continue to grow over multiple flow-through times (an essential feature in LES). Hence, direct use of ISAT in LES may not be practical, especially in parallel solvers. In this study, a storage-efficient Artificial Neural Network (ANN) is investigated for LES application. Preliminary studies using ANN to predict freely propagating turbulent premixed flames over a range of operational parameters are described and issues regarding the implementation of such ANNs for engineering LES are discussed.
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Rubin, Rachamim, Jacob Karni, and Jacob Yeheskel. "Chemical Kinetics Simulation of High Temperature Hydrocarbons Reforming in a Solar Reactor." In ASME 2003 International Solar Energy Conference. ASMEDC, 2003. http://dx.doi.org/10.1115/isec2003-44032.

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This study is aimed at developing a simulation model of a solar Volumetric reactor for hydrocarbon reforming, operating at high temperature and pressure. It will then be used to optimize the reactor design and analyze its performance. The model development utilizes previous and on-going experimental work on Volumetric receiver and catalyst development. The reaction’s kinetics are computed, using the CHEMKIN II simulation package. The chemical kinetic modeling of the relevant C-H-O system is based on: (i) Definition of the relevant computation domain and parameters: temperature, pressure, reactant compositions, residence time, and catalyst load, (ii) Utilizing laboratory measurements at 700–1400K and 1–4 bar. to quantify the kinetic parameters for both, H2O, and CO2 reforming of CH4 and for the Reverse Water Shift reaction. Calculated and measured data are compared for three representative cases, showing a good agreement. The results indicate that the Arrhenius method can be a viable and practical way to predict the behavior of steam and CO2 reforming over a range of temperatures and pressures. Furthermore, it is shown that the present approach can provide a method for estimating the desirable dimensions of the reactor for reforming of CH4. Additional, on-going computational and experimental work, which would provide a more accurate simulation, can easily be implemented using the present numerical model.
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Raji, K., and C. B. Sobhan. "A Computational Model for Predicting the Temperature Distribution Inside a CVD Reactor for Carbon Nanotube Synthesis." In ASME 2013 International Mechanical Engineering Congress and Exposition. American Society of Mechanical Engineers, 2013. http://dx.doi.org/10.1115/imece2013-64256.

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Chemical Vapor Deposition (CVD) is the cheapest method among various synthesis techniques of Carbon Nanotube (CNT). However, an optimal design of CVD systems encounters a lot of challenges due to the complexity of the reaction process and the energy interactions involved. Optimal designs can be evolved only on the basis of a good theoretical analysis of the CVD system, solving the governing equations of the physical phenomena, to predict the conditions inside the furnace. The work reported here investigates the reacting flow dynamics and temperature distributions inside the CVD reactor during the formation of carbon nanotubes. The theoretical approach solves the momentum and energy equations, in conjunction with the reaction kinetics involved. The mathematical model is numerically solved using a two dimensional CFD formulation, utilizing the COMSOL Software. The flow velocities, temperature distribution and local heat transfer inside the reactor are obtained from the analysis. It is concluded from the investigation that a considerable variation exists between the local temperature inside the reactor, at regions near the catalyst container, and the furnace wall temperature. The results obtained can provide important input information for a complete simulation of the CNT synthesis process, for the optimal design of the CVD system.
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Gkantonas, Savvas, Sandeep Jella, Salvatore Iavarone, Philippe Versailles, Epaminondas Mastorakos, and Gilles Bourque. "Estimation of Autoignition Propensity in Aeroderivative Gas Turbine Premixers Using Incompletely Stirred Reactor Network Modelling." In ASME Turbo Expo 2022: Turbomachinery Technical Conference and Exposition. American Society of Mechanical Engineers, 2022. http://dx.doi.org/10.1115/gt2022-79904.

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Abstract The study of autoignition propensity in premixers for gas turbines is critical for their safe operation and design. Although premixers can be analysed using reacting Computational Fluid Dynamics (CFD) coupled with detailed autoignition chemical kinetics, it is essential to also develop methods with lower computational cost to be able to explore more geometries and operating conditions during the design process. This paper presents such an approach based on Incompletely Stirred Reactor Network (ISRN) modelling. This method uses a CFD solution of a non-reacting flow and subsequently estimates the spatial evolution of reacting scalars such as autoignition precursors and temperature conditioned on the mixture fraction, which are used to quantify autoignition propensity. The approach is intended as a “postprocessing” step, enabling the use of very complex chemical mechanisms and the study of many operating conditions. For a representative premixer of an aeroderivative gas turbine, results show that autoignition propensity can be reproduced with ISRN at highly reactive operating conditions featuring multi-stage autoignition of a dual fuel mixture. The ISRN computations are consequently analysed to explore the evolution of reacting scalars and propose some autoignition metrics that combine mixing and chemical reaction to assist the design of premixers.
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Park, Ji-Woong, Yuanjiang Pei, Yu Zhang, Anqi Zhang, and Sibendu Som. "Optimizing Hydrogen Kinetics for Zero-Carbon Emission Transport Technologies." In International Petroleum Technology Conference. IPTC, 2022. http://dx.doi.org/10.2523/iptc-22395-ms.

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Abstract To achieve carbon neutral ambition, hydrogen (H2) has recently received significant attention as a zerocarbon fuel for internal combustion engines (ICEs) across transportation sectors. As a critical element in the analysis-led design process, a hydrogen kinetic mechanism needs to be thoroughly evaluated to support the development of high-efficiency H2-ICE combustion system concepts. In this study, recently published H2 kinetic mechanisms were reviewed and down-selected for evaluations against available laboratory data in ignition delay time (IDT) and laminar flame speed (LFS) measurements. The examination was subsequently extended to high-fidelity three-dimensional (3-D) computational fluid dynamics (CFD), spark-ignited, H2 engine simulations. Discrepancies identified at engine-relevant conditions led to a kinetics tailoring campaign based on the H2 mechanism developed by Burke et al. (2012). Selected reactions identified via global sensitivity analysis were optimized under the engine-relevant pressure-temperature conditions. The reaction rate coefficients were adjusted within the experimental and theoretical uncertainty limits by adopting a Monte-Carlo sampling approach as a searching algorithm to generate candidate mechanisms. Finally, the optimized mechanism was validated sequentially from low-dimensional (0-D and 1-D) to high-fidelity 3D CFD engine simulations. Overall, the optimized H2 kinetic model led to significantly improved predictions on capturing engine in-cylinder pressure trace and heat release rate.
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Opris, Cornelius N., and John H. Johnson. "A 2-D Computational Model Describing the Heat Transfer, Reaction Kinetics and Regeneration Characteristics of a Ceramic Diesel Particulate Trap." In International Congress & Exposition. 400 Commonwealth Drive, Warrendale, PA, United States: SAE International, 1998. http://dx.doi.org/10.4271/980546.

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Goudy, Sean, S. O. Bade Shrestha, and Iskender Sahin. "1-D Computational Model of a PEM Fuel Cell Using Reaction Rate Law Kinetics to Model the Consumption of Hydrogen at the Anode." In ASME 2008 6th International Conference on Fuel Cell Science, Engineering and Technology. ASMEDC, 2008. http://dx.doi.org/10.1115/fuelcell2008-65118.

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Computational models of Polymer Electrolyte Membrane (PEM) fuel cell have historically simulated the anode side reaction assuming the system is mass transfer limited. Specifically, the models assume that the hydrogen gas mass transfer rate is much slower than the reaction rate. Although this assumption makes computational simulations easier, the model does not accurately describe the system. This model introduces a novel method of simulating the anode side reaction. Specifically, the model uses the reaction rate law kinetics of hydrogen gas adsorption onto the platinum electrode and the subsequent ionization of the hydrogen atom to model the anode side reaction dynamics. The benefit is that the model is capable of predicting the actual behavior of the system at the electrode and polymer membrane interface. Because of the computational complexity of this system, the model assumes that a fraction of the hydrogen gas in contact with the polymer membrane dissolves into the polymer membrane and diffuses to the cathode side. The fraction of hydrogen, which is dissolved into the polymer membrane, is proportional to the Damko¨hler number (Da). Specifically, the model assumes that if the reactant is not completely consumed when it comes into contact with the polymer membrane that some fraction of the hydrogen gas will dissolve into the polymer membrane and will be diffused to the cathode side. In addition, because of the slight negative charge of the polymer membrane, the model assumes that no oxygen diffuses into the polymer membrane.
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N’dri, Narcisse, Wei Shyy, Roger Tran-Son-Tay, and H. S. Udaykumar. "A Multi-Scale Model for Cell Adhesion and Deformation." In ASME 2000 International Mechanical Engineering Congress and Exposition. American Society of Mechanical Engineers, 2000. http://dx.doi.org/10.1115/imece2000-2069.

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Abstract A multi-scale computational approach for studying the adhesion kinetics and deformation of a cell on a substrate is presented. This method breaks the computational work into two separate but interrelated domains. At the cellular level, a continuum model satisfying the field equations for momentum transfer and mass continuity is adopted. At the receptor-ligand or molecular level, the bond force is mechanically represented by a spring, and the formation and dissociation of bonds are characterized by a reversible two-body kinetic model. The model demonstrates that as the reverse reaction rate increases, the receptor-ligand bonds break faster, and the opposite is observed when the forward reaction rate increases. As expected, the cell peeling time increases as the number of ligands increases until it equals the number of receptors. The peeling time becomes shorter when the spring constant or slippage constant is larger. Furthermore, as the cell velocity increases during the peeling process, the maximum bond length increases while the total peeling time decreases. Based on the information from the two modeling levels, dynamics of membrane movement can be computed, illustrating that the cell mechanical properties and surrounding fluid dynamics affect the receptor-ligand kinetics, and that these effects need to be included in any realistic cell-surface interaction models.
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Reports on the topic "Computational Reaction Kinetics"

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

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