Read Books Online and Download eBooks, EPub, PDF, Mobi, Kindle, Text Full Free.
Automated Estimation Of Kinetic Rate Parameters And Mechanism Of Complex Gas Phase Chemical Reactions
Download Automated Estimation Of Kinetic Rate Parameters And Mechanism Of Complex Gas Phase Chemical Reactions full books in PDF, epub, and Kindle. Read online Automated Estimation Of Kinetic Rate Parameters And Mechanism Of Complex Gas Phase Chemical Reactions ebook anywhere anytime directly on your device. Fast Download speed and no annoying ads. We cannot guarantee that every ebooks is available!
Book Synopsis Automated Estimation of Kinetic Rate Parameters and Mechanism of Complex Gas-phase Chemical Reactions by : Maria Ramos Martinez
Download or read book Automated Estimation of Kinetic Rate Parameters and Mechanism of Complex Gas-phase Chemical Reactions written by Maria Ramos Martinez and published by . This book was released on 1974 with total page 334 pages. Available in PDF, EPUB and Kindle. Book excerpt: Automated computational techniques were developed and used to evaluate the specific kinetic properties of molecules and to define chemically reacting systems. The Arrhenius rate parameters were calculated for over 100 simple fission, atom transfer, and hot molecule reactions. These data have been used to model the thermal decomposition complex gas phase reactions of organic molecules. As many as 30 elementary reactions were used in the reaction simulation analyses. Concentration/rate time histories were computed for each species represented in the mechanism scheme. The effective rate coefficients and kinetic order of some of the reactions were also determined from the basic data. The data are interpreted and correlated in some detail with experimental findings. (Author).
Book Synopsis Automated Estimation of Kinetic Rate Parameters and Mechanisms of Gas Phase Chemical Reactions by : Maria Ramos Martinez
Download or read book Automated Estimation of Kinetic Rate Parameters and Mechanisms of Gas Phase Chemical Reactions written by Maria Ramos Martinez and published by . This book was released on 1974 with total page 315 pages. Available in PDF, EPUB and Kindle. Book excerpt: Automated computational techniques were developed and used to evaluate the specific kinetic properties of molecules and to define chemically reacting systems. The Arrhenius rate parameters were calculated for over 100 simple fission, atom transfer, and hot molecule reactions. These data have been used to model the thermal decomposition complex gas phase reactions of organic molecules. As many as 30 elementary reactions were used in the reaction simulation analyses. Concentration/rate time histories were computed for each species represented in the mechanism scheme. The effective rate coefficients and kinetic order of some of the reactions were also determined from the basic data. The data are interpreted and correlated in some detail with experimental findings. (Author).
Book Synopsis Gas-Phase Reactions by : V.N. Kondratiev
Download or read book Gas-Phase Reactions written by V.N. Kondratiev and published by Springer Science & Business Media. This book was released on 2012-12-06 with total page 254 pages. Available in PDF, EPUB and Kindle. Book excerpt: The present monograph appears after the death of Professor V. N. Kondratiev, one of those scientists who have greatly contributed to the foundation of contem porary gas kinetics. The most fundamental idea of chemical kinetics, put for ward at the beginning of the twentieth century and connected with names such as W. Nernst, M. Bodenstein, N. N. Semenov, and C. N. Hinshelwood, was that the complex chemical reactions are in fact a manifestation of a set of simpler elementary reactions involving but a small number of species. V. N. Kondratiev was one of the first to adopt this idea and to start investigations on the elementary chemical reactions proper. These investigations revealed explicitly that every elementary reaction in turn consisted of many elementary events usually referred to as elementary processes. It took some time to realize that an elementary reaction, represented in a very simple way by a macroscopic kinetic equation, can be described on a microscopic level by a generalized Boltzmann equation. Neverheless, up to the middle of the twentieth century, gas kinetics was mainly concerned with the interpretation of complex chemical reactions via a set of elementary reactions. But later on, the situation changed drastically. First, the conditions for reducing microscopic cquations to macroscopic ones were clearly set up. These are essentially based on the fact that the small perturbations of the Maxwell-Boltzmann distribution are caused by the reaction proper.
Download or read book NASA Technical Paper written by and published by . This book was released on 1979 with total page 496 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Book Synopsis Mathematical Modelling of Gas-Phase Complex Reaction Systems: Pyrolysis and Combustion by :
Download or read book Mathematical Modelling of Gas-Phase Complex Reaction Systems: Pyrolysis and Combustion written by and published by Elsevier. This book was released on 2019-06-06 with total page 1036 pages. Available in PDF, EPUB and Kindle. Book excerpt: Mathematical Modelling of Gas-Phase Complex Reaction Systems: Pyrolysis and Combustion, Volume 45, gives an overview of the different steps involved in the development and application of detailed kinetic mechanisms, mainly relating to pyrolysis and combustion processes. The book is divided into two parts that cover the chemistry and kinetic models and then the numerical and statistical methods. It offers a comprehensive coverage of the theory and tools needed, along with the steps necessary for practical and industrial applications. - Details thermochemical properties and "ab initio" calculations of elementary reaction rates - Details kinetic mechanisms of pyrolysis and combustion processes - Explains experimental data for improving reaction models and for kinetic mechanisms assessment - Describes surrogate fuels and molecular reconstruction of hydrocarbon liquid mixtures - Describes pollutant formation in combustion systems - Solves and validates the kinetic mechanisms using numerical and statistical methods - Outlines optimal design of industrial burners and optimization and dynamic control of pyrolysis furnaces - Outlines large eddy simulation of turbulent reacting flows
Book Synopsis LSENS, a General Chemical Kinetics and Sensitivity Analysis Code for Gas-phase Reactions: User's Guide by : Krishnan Radhakrishnan
Download or read book LSENS, a General Chemical Kinetics and Sensitivity Analysis Code for Gas-phase Reactions: User's Guide written by Krishnan Radhakrishnan and published by . This book was released on 1993 with total page 214 pages. Available in PDF, EPUB and Kindle. Book excerpt: A general chemical kinetics and sensitivity analysis code for complex, homogeneous, gas-phase reactions is described. The main features of the code, LSENS, are its flexibility, efficiency and convenience in treating many different chemical reaction models. The models include static system, steady, one-dimensional, inviscid flow, shock initiated reaction, and a perfectly stirred reactor. In addition, equilibrium computations can be performed for several assigned states. An implicit numerical integration method, which works efficiently for the extremes of very fast and very slow reaction, is used for solving the 'stiff' differential equation systems that arise in chemical kinetics. For static reactions, sensitivity coefficients of all dependent variables and their temporal derivatives with respect to the initial values of dependent variables and/or the rate coefficient parameters can be computed. This paper presents descriptions of the code and its usage, and includes several illustrative example problems.
Book Synopsis Gas Phase Reaction Rate Theory by : Harold S. Johnston
Download or read book Gas Phase Reaction Rate Theory written by Harold S. Johnston and published by . This book was released on 1966 with total page 390 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Book Synopsis Automatic Generation of Detailed Kinetic Models for Complex Chemical Systems by : Fariba Seyedzadeh Khanshan
Download or read book Automatic Generation of Detailed Kinetic Models for Complex Chemical Systems written by Fariba Seyedzadeh Khanshan and published by . This book was released on 2016 with total page 174 pages. Available in PDF, EPUB and Kindle. Book excerpt: Detailed chemical kinetic mechanisms represent molecular interactions that occur when chemical bonds are broken and reformed into new chemical compounds. Many natural and industrial processes such as combustion of hydrocarbons, biomass conversion into re- newable fuels, and synthesis of halogenated-hydrocarbon through halogenation reactions, include reaction network with hundred of species and thousands of reactions. Recently, the potential of such processes is leading to rapid industrial expansion and facing some technical drawbacks. Among various tools, detailed kinetic modeling is a reliable way to improve the scientific understanding of such systems and therefore optimize process conditions for desired production plans. Detailed chemical kinetic modeling is sensitive to the system chemistry, and sometimes too complex to model by hand. For example, utilizing predictive theoretical models by hand for biomass thermal conversion, which in- clude a wide variety of heavy cyclic oxygenated molecules, alcohols, aldehydes, ketones, ethers, esters, etc., is tedious. It is preferable to teach our chemistry knowledge to computers, and generate detailed chemical models automatically. To generate comprehensive detailed models, an extensive set of reaction classes, which would define how species can react with each other, should be implemented in mechanism generators. In this thesis, Reaction Mechanism Genera- tor (RMG), an open-source software, has been used to build detailed kinetic models for complex chemical systems. This thesis presents several significant contributions in the area of predictive automatic kinetic mechanism generation for biofuels thermal conversion and reactions of many chlo- rinated hydrocarbons. The first section of this thesis describes significant contributions in detailed kinetic modeling of bio-oil gasification for syngas production using RMG. The major challenge in modeling bio-oil gasification is the presence of a wide range of cyclic oxygenated species and several progress has been made in RMG to improve the automated chemical modeling of this process. RMG-built models were evaluated by comparison to available published data and to improve the understanding of such detailed models, dif- ferent types of analysis such as sensitivity analysis were performed. The second section of this thesis presents a theoretical study of the gas-phase unimolec- ular thermal decomposition of heterocyclic compounds via single step exo and endo ring opening reaction classes. Quantum chemical calculations were performed for a smaller set of reactants belonging to the endo and exo reaction classes and data were used to inspect the 'rate calculation rules' method. To study the e↵ect of the direct ring open- ing reactions in the automated detailed kinetic model generation, the bio-oil gasification mechanism, from Chapter 1, was updated after updating RMGs kinetic database with these new single step ring opening reaction classes and associated rate rules. The third section of this thesis provides significant contributions toward facilitating the automatic generation of predictive detailed kinetic models for 1,1,2,3- tetrachloropropene (1230xa) production and other hydrocarbon chlorination processes. In order to enable RMG to model chlorinated hydrocarbon conversions, the chlorine (Cl) chemistry has been added into the the Python version of the software. A model has been generated in RMG for 1230xa production with known associated thermodynamic and kinetic parameters. For model evaluation, reaction flux analysis and sensitivity analysis were performed to reveal the important reaction channels in the RMG-built model and several improvements to thermodynamic estimates were discussed. The ability to automatically generate these models for such complex chemical systems demonstrates the predictive capability of detailed chemical modeling. The impact of such models significantly improves the scientific understanding of two industrial chemical processes, bio-oil gasification and chlorination.
Book Synopsis Kinetic Models of Catalytic Reactions by : G.S. Yablonskii
Download or read book Kinetic Models of Catalytic Reactions written by G.S. Yablonskii and published by Elsevier. This book was released on 1991-04-17 with total page 391 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book has been written by a group of mathematicians and chemists whose common interest is in the complex dynamics of catalytic reactions. Based on developments in mathematical chemistry, a general theory is described that allows the investigation of the relationships between the kinetic characteristics of complex reactions and their detailed reaction mechanism. Furthermore, a comprehensive analysis is made of some typical mechanism of catalytic reactions, in particular for the oxidation of carbon monoxide on platinum metals. In fact, the book presents three kinetics: (a) detailed, oriented to the elucidation of a detailed reaction mechanism according to its kinetic laws; (b) applied, with the aim of obtaining kinetic relationships for the further design of chemical reactors; and (c) mathematical kinetics whose purpose is the analysis of mathematical models for heterogeneous catalytic reactions taking place under steady- or unsteady-state conditions.
Book Synopsis Scientific and Technical Aerospace Reports by :
Download or read book Scientific and Technical Aerospace Reports written by and published by . This book was released on 1995 with total page 994 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Download or read book Air Pollution Abstracts written by and published by . This book was released on 1975 with total page 1010 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Author :National Aeronautics and Space Administration (NASA) Publisher :Createspace Independent Publishing Platform ISBN 13 :9781724285003 Total Pages :374 pages Book Rating :4.2/5 (85 download)
Book Synopsis Lsens by : National Aeronautics and Space Administration (NASA)
Download or read book Lsens written by National Aeronautics and Space Administration (NASA) and published by Createspace Independent Publishing Platform. This book was released on 2018-07-27 with total page 374 pages. Available in PDF, EPUB and Kindle. Book excerpt: LSENS, the Lewis General Chemical Kinetics and Sensitivity Analysis Code, has been developed for solving complex, homogeneous, gas-phase chemical kinetics problems and contains sensitivity analysis for a variety of problems, including nonisothermal situations. This report is part 1 of a series of three reference publications that describe LENS, provide a detailed guide to its usage, and present many example problems. Part 1 derives the governing equations and describes the numerical solution procedures for the types of problems that can be solved. The accuracy and efficiency of LSENS are examined by means of various test problems, and comparisons with other methods and codes are presented. LSENS is a flexible, convenient, accurate, and efficient solver for chemical reaction problems such as static system; steady, one-dimensional, inviscid flow; reaction behind incident shock wave, including boundary layer correction; and perfectly stirred (highly backmixed) reactor. In addition, the chemical equilibrium state can be computed for the following assigned states: temperature and pressure, enthalpy and pressure, temperature and volume, and internal energy and volume. For static problems the code computes the sensitivity coefficients of the dependent variables and their temporal derivatives with respect to the initial values of the dependent variables and/or the three rate coefficient parameters of the chemical reactions. Radhakrishnan, Krishnan Glenn Research Center NASA-RP-1328-PT-1, E-5140-1-PT-1, NAS 1.61:1328-PT-1 RTOP 505-62-52...
Book Synopsis Automatic Generation and Analysis of Chemical Kinetic Mechanisms by : Matthew Sean Johnson
Download or read book Automatic Generation and Analysis of Chemical Kinetic Mechanisms written by Matthew Sean Johnson and published by . This book was released on 2022 with total page 0 pages. Available in PDF, EPUB and Kindle. Book excerpt: Many important processes in the world are controlled by chemical kinetics, from the combustion of fuels in engines, the production of polymers, the electrochemistry of batteries to biological processes. However, many if not most overall chemical processes do not occur in a single step reaction between reactants and products and can involve hundreds of different elementary reactions and intermediates. In many cases how well we can resolve and parametrize these elementary reactions and intermediates control ability to predict the behavior of the associated process. These systems of species reactions and their associated parameters are usually referred to as detailed kinetic mechanisms. Creating detailed kinetic mechanisms, however, requires us to determine both what reactions can happen in a given system and how fast they occur. This can be incredibly tedious an challenging to do by hand so it is often more practical to use automatic mechanism generators such as the Reaction Mechanism Generator (RMG) software. RMG allows us to build a workflow for generating and refining these mechanisms where we run RMG to generate a mechanism analyze the mechanism to determine important parameters and improve those parameters based on quantum chemistry calculations, experiments and literature, integrate the new data into RMG's estimators and rerun RMG to generate a new mechanism. This thesis presents a number of improvements to different aspects of this workflow and applications of this workflow. New faster and more advanced techniques and software are presented for analyzing chemical kinetic mechanisms. Improvements are presented for RMG's algorithm for selecting species and reactions to include in the mechanism. Improved techniques for generating, refining and computing phenomenological rate coefficients for pressure dependent networks are also presented. Additionally presented, is the RMG-database that manages estimation with RMG and a new machine learning based algorithm for estimating the rate coefficients of reactions. Lastly, an application of this workflow to generate a mechanism for the combustion and pyrolysis of methyl propyl ether and the extension and application of RMG to model the solid electrolyte interphase in lithium batteries are presented.
Book Synopsis Gas Phase Chemical Kinetics and the Detailed Modeling of Chemical Vapor Deposition Processes by : Mark Thomas Swihart
Download or read book Gas Phase Chemical Kinetics and the Detailed Modeling of Chemical Vapor Deposition Processes written by Mark Thomas Swihart and published by . This book was released on 1997 with total page 450 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Author :National Aeronautics and Space Administration (NASA) Publisher :Createspace Independent Publishing Platform ISBN 13 :9781723197468 Total Pages :152 pages Book Rating :4.1/5 (974 download)
Book Synopsis Lsens by : National Aeronautics and Space Administration (NASA)
Download or read book Lsens written by National Aeronautics and Space Administration (NASA) and published by Createspace Independent Publishing Platform. This book was released on 2018-07-18 with total page 152 pages. Available in PDF, EPUB and Kindle. Book excerpt: LSENS, the Lewis General Chemical Kinetics and Sensitivity Analysis Code, has been developed for solving complex, homogeneous, gas-phase chemical kinetics problems and contains sensitivity analysis for a variety of problems, including nonisothermal situations. This report is part 3 of a series of three reference publications that describe LSENS, provide a detailed guide to its usage, and present many example problems. Part 3 explains the kinetics and kinetics-plus-sensitivity analysis problems supplied with LSENS and presents sample results. These problems illustrate the various capabilities of, and reaction models that can be solved by, the code and may provide a convenient starting point for the user to construct the problem data file required to execute LSENS. LSENS is a flexible, convenient, accurate, and efficient solver for chemical reaction problems such as static system; steady, one-dimensional, inviscid flow; reaction behind incident shock wave, including boundary layer correction; and perfectly stirred (highly backmixed) reactor. In addition, the chemical equilibrium state can be computed for the following assigned states: temperature and pressure, enthalpy and pressure, temperature and volume, and internal energy and volume. For static problems the code computes the sensitivity coefficients of the dependent variables and their temporal derivatives with respect to the initial values of the dependent variables and/or the three rate coefficient parameters of the chemical reactions. Bittker, David A. and Radhakrishnan, Krishnan Glenn Research Center APPLICATIONS PROGRAMS (COMPUTERS); CHEMICAL REACTIONS; COMPUTATIONAL CHEMISTRY; GAS DYNAMICS; REACTION KINETICS; BOUNDARY LAYERS; CHEMICAL EQUILIBRIUM; INVISCID FLOW; SHOCK WAVES...
Author :National Aeronautics and Space Adm Nasa Publisher :Independently Published ISBN 13 :9781731367631 Total Pages :154 pages Book Rating :4.3/5 (676 download)
Book Synopsis Lsens: A General Chemical Kinetics and Sensitivity Analysis Code for Homogeneous Gas-Phase Reactions. Part 3: Illustrative Te by : National Aeronautics and Space Adm Nasa
Download or read book Lsens: A General Chemical Kinetics and Sensitivity Analysis Code for Homogeneous Gas-Phase Reactions. Part 3: Illustrative Te written by National Aeronautics and Space Adm Nasa and published by Independently Published. This book was released on 2018-11-18 with total page 154 pages. Available in PDF, EPUB and Kindle. Book excerpt: LSENS, the Lewis General Chemical Kinetics and Sensitivity Analysis Code, has been developed for solving complex, homogeneous, gas-phase chemical kinetics problems and contains sensitivity analysis for a variety of problems, including nonisothermal situations. This report is part 3 of a series of three reference publications that describe LSENS, provide a detailed guide to its usage, and present many example problems. Part 3 explains the kinetics and kinetics-plus-sensitivity analysis problems supplied with LSENS and presents sample results. These problems illustrate the various capabilities of, and reaction models that can be solved by, the code and may provide a convenient starting point for the user to construct the problem data file required to execute LSENS. LSENS is a flexible, convenient, accurate, and efficient solver for chemical reaction problems such as static system; steady, one-dimensional, inviscid flow; reaction behind incident shock wave, including boundary layer correction; and perfectly stirred (highly backmixed) reactor. In addition, the chemical equilibrium state can be computed for the following assigned states: temperature and pressure, enthalpy and pressure, temperature and volume, and internal energy and volume. For static problems the code computes the sensitivity coefficients of the dependent variables and their temporal derivatives with respect to the initial values of the dependent variables and/or the three rate coefficient parameters of the chemical reactions. Bittker, David A. and Radhakrishnan, Krishnan Glenn Research Center APPLICATIONS PROGRAMS (COMPUTERS); CHEMICAL REACTIONS; COMPUTATIONAL CHEMISTRY; GAS DYNAMICS; REACTION KINETICS; BOUNDARY LAYERS; CHEMICAL EQUILIBRIUM; INVISCID FLOW; SHOCK WAVES...
Book Synopsis Towards Automated Reaction Kinetics with Message Passing Neural Networks by : Lagnajit Pattanaik
Download or read book Towards Automated Reaction Kinetics with Message Passing Neural Networks written by Lagnajit Pattanaik and published by . This book was released on 2023 with total page 0 pages. Available in PDF, EPUB and Kindle. Book excerpt: Predictive chemistry holds great promise to accelerate scientific discovery and innovation. An approach towards predictive chemistry involves decomposing systems into kinetic mechanisms consisting of elementary reactions and quantitatively describing each of those reactions. Incredibly, the immense progress in computational methods and compute power now allows the calculation of thermodynamic and kinetic parameters at an accuracy necessary for predictive chemistry. Unfortunately, real systems can consist of tens of thousands of elementary reactions, so it is infeasible to calculate these parameters using traditional, labor-intensive computational methods. This thesis focuses on computing kinetic parameters by both automating and accelerating the computational pipelines used to generate them, relying on modern machine learning frameworks--specifically, message passing neural networks--to facilitate these calculations. Noting that in the framework of automated kinetic parameter calculation, transition state search is a key bottleneck, this thesis first devises a method to generate transition state geometries with deep learning. The new method achieves improvements in both accuracy and speed compared to existing alternatives. This thesis next investigates a fundamental limitation of message passing neural networks to capture tetrahedral chirality and proposes several fixes to address this limitation. While generating a single transition state structure is an important goal, accurate calculation of kinetic parameters often requires investigating multiple conformations. Hence, this thesis builds a generative framework to predict multiple low-energy conformations directly from the molecular graph. The method is demonstrated for stable species conformer generation and outperforms existing baselines. Integrating all the developed models together, this thesis next develops an end-to-end pipeline to generate transition state conformers directly from the atom-mapped reaction SMILES. While most of presented work investigates reactions in the gas phase, reactions in condensed phase require additional solvation corrections. Therefore, this thesis constructs a large dataset of solution free energies across a range of solvents. It then develops a model to predict relevant conformations of the solute for any given solute-solvent pair. The tools developed in this thesis will become an integral part of modern computational chemistry pipelines. Undoubtedly, the future of automated predictive chemistry will heavily rely on these and similar deep learning models for fast and accurate parameter estimation.
