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Experimental And Computational Studies Of Hydroxyl Radical Kinetics At Very Low Temperatures
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Book Synopsis Experimental and Computational Studies of Hydroxyl Radical Kinetics at Very Low Temperatures by : Robin Joseph Shannon
Download or read book Experimental and Computational Studies of Hydroxyl Radical Kinetics at Very Low Temperatures written by Robin Joseph Shannon and published by . This book was released on 2012 with total page 0 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Book Synopsis A Shock Tube Study of the Reactions of the Hydroxyl Radical with Combustion Species and Pollutants. Progress Report by :
Download or read book A Shock Tube Study of the Reactions of the Hydroxyl Radical with Combustion Species and Pollutants. Progress Report written by and published by . This book was released on 1992 with total page 10 pages. Available in PDF, EPUB and Kindle. Book excerpt: To extend the database of reliable high temperature measurements of OH radicals with hydrocarbons and other fuels and their decomposition products, we undertook, a research program with both experimental and computational tasks. The experimental goal was to design a procedure for measuring, at combustion temperatures, the reaction rate coefficients of OH radicals with fuels and other species of importance in combustion or propulsion systems. The computational effort was intended to refine the semi-empirical thermochemical kinetics/ transition-state-theory (TK-TST) procedures for extrapolating rate coefficients of reactions of OH with combustion species of interest, for predicting rate coefficients for species not studied in the laboratory, and to examine the ability of the theory to predict rate coefficients for different pathways in cases where the reagent possessed nonequivalent H atoms.
Book Synopsis A Shock Tube Study of the Reactions of the Hydroxyl Radical with Combustion Species and Pollutants by :
Download or read book A Shock Tube Study of the Reactions of the Hydroxyl Radical with Combustion Species and Pollutants written by and published by . This book was released on 1992 with total page 10 pages. Available in PDF, EPUB and Kindle. Book excerpt: To extend the database of reliable high temperature measurements of OH radicals with hydrocarbons and other fuels and their decomposition products, we undertook, a research program with both experimental and computational tasks. The experimental goal was to design a procedure for measuring, at combustion temperatures, the reaction rate coefficients of OH radicals with fuels and other species of importance in combustion or propulsion systems. The computational effort was intended to refine the semi-empirical thermochemical kinetics/ transition-state-theory (TK-TST) procedures for extrapolating rate coefficients of reactions of OH with combustion species of interest, for predicting rate coefficients for species not studied in the laboratory, and to examine the ability of the theory to predict rate coefficients for different pathways in cases where the reagent possessed nonequivalent H atoms.
Book Synopsis The Chemical Dynamics and Kinetics of Small Radicals by : Kopin Liu
Download or read book The Chemical Dynamics and Kinetics of Small Radicals written by Kopin Liu and published by World Scientific. This book was released on 1995 with total page 488 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book highlights recent progress in the chemistry of radicals. Developments include the growing use of lasers to generate radicals, the application of lasers to provide state, angular, polarization, energy and real-time resolution in kinetics and dynamics experiments, the development of theories for handling the reactions of radicals, and the simulation of the reaction dynamics of increasingly larger systems for direct comparison to experimental results. The book emphasizes the increasing interaction between experimental dynamics, kinetics and theory. It is appropriate for chemistry graduate students and researchers about to enter the field. However, the discussions of some topics progress to a more advanced level so that even an expert will find the book useful.
Book Synopsis Chemical Kinetics of the Reaction of the Hydroxyl Radical with Acetic Acid by : Yi-wen Huang
Download or read book Chemical Kinetics of the Reaction of the Hydroxyl Radical with Acetic Acid written by Yi-wen Huang and published by . This book was released on 2010 with total page 278 pages. Available in PDF, EPUB and Kindle. Book excerpt: A problem in the decay plot origin limits the ability to acquire data at low temperatures. The cause of the problem is probed with isotopically-labeled experiments, kinetics experiments under different flow conditions, and data analysis. A bias in acetic acid monomer concentration due to the radial temperature gradient is the most likely explanation. The problem can be corrected by using the dimer concentration to infer the monomer concentration in the core of the flow. Conclusions and future research directions are discussed in the final chapter.
Book Synopsis The Chemical Dynamics and Kinetics of Small Radicals by : Kopin Liu
Download or read book The Chemical Dynamics and Kinetics of Small Radicals written by Kopin Liu and published by World Scientific. This book was released on 1996 with total page 484 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book highlights recent progress in the chemistry of radicals. Developments include the growing use of lasers to generate radicals, the application of lasers to provide state, angular, polarization, energy and real-time resolution in kinetics and dynamics experiments, the development of theories for handling the reactions of radicals, and the simulation of the reaction dynamics of increasingly larger systems for direct comparison to experimental results. The book emphasizes the increasing interaction between experimental dynamics, kinetics and theory. It is appropriate for chemistry graduate students and researchers about to enter the field. However, the discussions of some topics progress to a more advanced level so that even an expert will find the book useful.
Book Synopsis Kinetics of Hydroxyl Radical Reactions at Low Temperatures by : Paul Sharkey
Download or read book Kinetics of Hydroxyl Radical Reactions at Low Temperatures written by Paul Sharkey and published by . This book was released on 1993 with total page pages. Available in PDF, EPUB and Kindle. Book excerpt:
Book Synopsis Comparisons of Experimental Hydroxyl Radical Profiles with Kinetic Calculations in a Supersonic Nozzle by : Erwin A. Lezberg
Download or read book Comparisons of Experimental Hydroxyl Radical Profiles with Kinetic Calculations in a Supersonic Nozzle written by Erwin A. Lezberg and published by . This book was released on 1965 with total page 34 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Book Synopsis Kinetics and Mechanisms of the Gas-phase Reactions of the Hydroxyl Radical with Organic Compounds by : Roger Atkinson
Download or read book Kinetics and Mechanisms of the Gas-phase Reactions of the Hydroxyl Radical with Organic Compounds written by Roger Atkinson and published by American Institute of Physics. This book was released on 1989 with total page 270 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Book Synopsis Isotope Effects In Chemistry and Biology by : Amnon Kohen
Download or read book Isotope Effects In Chemistry and Biology written by Amnon Kohen and published by CRC Press. This book was released on 2005-11-01 with total page 1092 pages. Available in PDF, EPUB and Kindle. Book excerpt: The field of isotope effects has expanded exponentially in the last decade, and researchers are finding isotopes increasingly useful in their studies. Bringing literature on the subject up to date, Isotope Effects in Chemistry and Biology covers current principles, methods, and a broad range of applications of isotope effects in the physical, biolo
Download or read book Cold Chemistry written by Olivier Dulieu and published by Royal Society of Chemistry. This book was released on 2017-12-12 with total page 692 pages. Available in PDF, EPUB and Kindle. Book excerpt: Explores the theoretical and experimental aspects of cold and ultracold molecular collisions, for students and researchers in theoretical chemistry and chemical reaction/molecular dynamics.
Book Synopsis Experimental Determination of Rate Constants for Reactions of the Hydroxyl Radical with Alkanes and Alcohols by : Genny Anne Pang
Download or read book Experimental Determination of Rate Constants for Reactions of the Hydroxyl Radical with Alkanes and Alcohols written by Genny Anne Pang and published by . This book was released on 2012 with total page pages. Available in PDF, EPUB and Kindle. Book excerpt: Over one quarter of the energy usage in the United States currently occurs in the transportation sector. Improvements in energy conversion efficiency and sustainability in transportation applications, therefore, can substantially contribute to improved energy security in our future. The design of advanced high-efficiency energy conversion devices for transportation applications can be facilitated with complex computer models of combustion processes. The development of these models requires a large experimental database to ensure accuracy of the computational predictions. This thesis discusses how experimental studies are utilized to create a database of rate constants for elementary reactions; these rate constants are integral components of any computational model of combustion chemistry. During a combustion process, the reaction of the hydroxyl (OH) radical, a highly reactive chemical intermediate, with a combustible fuel molecule is a major fuel consumption pathway under many combustion conditions. Thus, the rate constants for these types of reactions must be accurately known to develop a computational model that correctly describes the combustion chemistry. This thesis presents an experimental method for measuring rate constants in the reaction family of OH + Fuel -> Products using a shock tube reactor, laser diagnostics, and tert-butylhydroperoxide (TBHP) as an OH radical precursor. Important rate constant parameters describing subsequent reactions of TBHP decomposition are also studied. Current transportation fuels of interest in the combustion community include molecules in the alkane and butanol classes. Alkane molecules are a major component of many petroleum-derived fuels such as gasoline and jet fuel. Isomers of the butanol molecule are gaining popularity as a potential renewable alternative to gasoline because of their high energy density and the many known methods of production from biomass and agricultural byproducts. The rate constant measurement method is applied to the reaction of OH with three alkane molecules (n-pentane, n-heptane, and n-nonane) and four isomers of butanol (n-butanol, iso-butanol, sec-butanol, tert-butanol), and the results are reported in this thesis. Comparison of the rate constant results to estimation methods in the literature are presented, and, for several of the isomers of butanol studied, the measured data are also used to validate and/or suggest refinements to existing detailed kinetic mechanisms.
Book Synopsis Predictive Kinetic Modeling of Low-temperature Hydrocarbon Oxidation by : Amrit Jalan
Download or read book Predictive Kinetic Modeling of Low-temperature Hydrocarbon Oxidation written by Amrit Jalan and published by . This book was released on 2014 with total page 235 pages. Available in PDF, EPUB and Kindle. Book excerpt: Low temperature oxidation in the gas and condensed phases has been the subject of experimental investigations for many decades owing to applications in many areas of practical significance like thermal stability, combustion, atmospheric chemistry and industrial syntheses. Owing to several practical limitations it has proven difficult to understand these processes at a mechanistic level from experiments alone. Developments in scientific computing have opened up computational chemistry and cheminformatics based tools as an attractive option for exploring and elucidating the kinetics of these complex processes through detailed kinetic modeling and requires efforts in three key areas: single reaction kinetics, reaction networks and coupling kinetics with mass/momentum/energy balance models. This thesis presents several contributions employing high-level electronic structure calculations, reaction rate theory, automated kinetic modeling and empirical correlations to further our mechanistic understanding of low-temperature oxidation in the gas and liquid phase. First, an extensible framework for automatic estimation of species thermochemistry in the solution phase is presented and validated. This framework uses the Linear Solvation Energy Relationship (LSER) formalism of Abraham/Mintz and co-workers for high-throughput estimation of [delta]G°solv(T) in over 30 solvents using solute descriptors estimated from group additivity. The performance of scaled particle theory (SPT) expressions for enthalpic-entropic decomposition of [delta]G°solv(T) is also discussed along with the associated computational issues. Second, the importance of solvent effects on free-radical kinetics is explored using tetralin oxidation as a case study. The solvent dependence for the main propagation and termination reactions are determined using the Polarizable Continuum (PCM) family of solvation models. Incorporating these kinetic solvent effects in detailed kinetic models suggest oxidation rates increase with solvent polarity, consistent with experiment. Following this, electronic structure methods and reaction rate theory are used elucidate mechanistic details of new pathways in liquid-phase and atmospheric oxidation. The first of these studies focuses on pathways that establish [gamma]-ketohydroperoxides (KHP), well-known products in low-temperature alkane oxidation, as precursors to acids through a two-step process. Ab initio calculations are used to identify pathways leading from KHP to a cyclic peroxide isomer which decomposes through novel concerted reactions into carbonyl and carboxylic acid products. High-level gas phase rate coefficients are obtained using DFT/WFT methods coupled with VTST/SCT calculations and multi-structural partition functions (QMs-T). Solvent effects are included using continuum dielectric solvation models and the predicted rate coefficients found to be in excellent agreement with experiment lending theoretical support to the 30-year old Korcek hypothesis. Next, insights from the Korcek reaction are extended to atmospheric chemistry where similar cyclic peroxides are formed by reactions of the Criegee Intermediate (*CH2OO*) with double bonds. More specifically, the role of chemical activation in reactions between *CH2OO* and C=O/C=C species is explored using master equation calculations to obtain phenomenological rate coefficients k(T,P). In the case of reactions with C=O, the yield of collisionally stabilized SOZ at atmospheric pressure was found to increase in the order HCHO
Book Synopsis Probing Hydroxyl Radical Reactions Using Photoelectron-Photofragment Coincidence Spectroscopy by : Yanice Benitez
Download or read book Probing Hydroxyl Radical Reactions Using Photoelectron-Photofragment Coincidence Spectroscopy written by Yanice Benitez and published by . This book was released on 2020 with total page 161 pages. Available in PDF, EPUB and Kindle. Book excerpt: The hydroxyl radical plays a critical role in several contexts including combustion, atmospheric chemistry, and low-temperature extraterrestrial environments. OH has been observed in the interstellar medium and is important in the gas phase chemistry of interstellar clouds. Additionally, the hydroxyl radical is the dominant oxidizer of volatile organic compounds in the atmosphere. Here, the reactions between OH and simple alkanes, alkenes, and alcohols were investigated as these bimolecular reactions can expand fundamental understanding of gas phase reaction dynamics. Photoelectron-photofragment coincidence (PPC) spectroscopy was used to characterize the energetics and dynamics of the OH + CH4 --> H2O + CH3 reaction initiated by photodetachment of the OH-(CH4) anion complex. PPC measurements at a photon energy of 3.20 eV yielded stable and dissociative channels. Interpretation of the experimental results was supported by quantum chemistry and quasiclassical trajectory calculations showing that most of the trajectories yield slowly recoiling OH + CH4 reactants while some are trapped in the entrance channel van der Waals well. Extending the study to hydroxy radical reactions with the simplest alkene, ethylene, yielded similar dissociative photodetachment dynamics (DPD) to PPC studies on OH-(CH4). The dominant channel was DPD to OH + C2H4 + e- with a low kinetic energy release (KER) of the dissociating fragments, consistent with weak repulsion between the OH + C2H4 reactants near the transition state. To model the DPD process, an impulsive model was used to account for rotational energy partitioning in C2H4 photofragments and showed good agreement with the experimental results. PPC studies probing the OH + CH3OH --> H2O + CH3O reaction had the best Franck-Condon overlap with the exit channel. High-level coupled cluster calculations of the stationary points on the anion surface show that CH3O-(H2O) is the stable minimum. Photodetachment leads to H2O + CH3O + e- products with both direct dissociative photodetachment as well as resonance mediated processes observed on the neutral surface. The partitioning of total kinetic energy in the system indicates that water stretch and bend excitation is induced in DPD, and evidence for long-lived complexes consistent with production of vibrational Feshbach resonances in the exit channel is reported.
Book Synopsis Computational Science and Its Applications – ICCSA 2018 by : Osvaldo Gervasi
Download or read book Computational Science and Its Applications – ICCSA 2018 written by Osvaldo Gervasi and published by Springer. This book was released on 2018-07-03 with total page 800 pages. Available in PDF, EPUB and Kindle. Book excerpt: The five volume set LNCS 10960 until 10964 constitutes the refereed proceedings of the 18th International Conference on Computational Science and Its Applications, ICCSA 2018, held in Melbourne, Australia, in July 2018. Apart from the general tracks, ICCSA 2018 also includes 34 international workshops in various areas of computational sciences, ranging from computational science technologies, to specific areas of computational sciences, such as computer graphics and virtual reality. The total of 265 full papers and 10 short papers presented in the 5-volume proceedings set of ICCSA 2018, were carefully reviewed and selected from 892 submissions. The paper Nitrogen Gas on Graphene: Pairwise Interaction Potentials is available open access under a Creative Commons Attribution 4.0 International License via link.springer.com.
Book Synopsis Computational Science and Its Applications – ICCSA 2017 by : Osvaldo Gervasi
Download or read book Computational Science and Its Applications – ICCSA 2017 written by Osvaldo Gervasi and published by Springer. This book was released on 2017-07-13 with total page 764 pages. Available in PDF, EPUB and Kindle. Book excerpt: The six-volume set LNCS 10404-10409 constitutes the refereed proceedings of the 17th International Conference on Computational Science and Its Applications, ICCSA 2017, held in Trieste, Italy, in July 2017. The 313 full papers and 12 short papers included in the 6-volume proceedings set were carefully reviewed and selected from 1052 submissions. Apart from the general tracks, ICCSA 2017 included 43 international workshops in various areas of computational sciences, ranging from computational science technologies to specific areas of computational sciences, such as computer graphics and virtual reality. Furthermore, this year ICCSA 2017 hosted the XIV International Workshop On Quantum Reactive Scattering. The program also featured 3 keynote speeches and 4 tutorials.
Book Synopsis Low Temperatures and Cold Molecules by : Ian W. M. Smith
Download or read book Low Temperatures and Cold Molecules written by Ian W. M. Smith and published by Imperial College Press. This book was released on 2008 with total page 578 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book brings together, for the first time, the results of recent research in areas ranging from the chemistry of cold interstellar clouds (10-20 K), through laboratory studies of the spectroscopy and kinetics of ions, radicals and molecules, to studies of molecules in liquid helium droplets, to attempts to create molecular (as distinct from atomic) Bose-Einstein condensates.
