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Improved Methods Or Reaction Path Calculations In Chemical Dynamics And Rate Constants Calculations Or Reactions Of Oh With Alkanes
Download Improved Methods Or Reaction Path Calculations In Chemical Dynamics And Rate Constants Calculations Or Reactions Of Oh With Alkanes full books in PDF, epub, and Kindle. Read online Improved Methods Or Reaction Path Calculations In Chemical Dynamics And Rate Constants Calculations Or Reactions Of Oh With Alkanes ebook anywhere anytime directly on your device. Fast Download speed and no annoying ads. We cannot guarantee that every ebooks is available!
Book Synopsis Improved Methods Or Reaction Path Calculations in Chemical Dynamics and Rate Constants' Calculations Or Reactions of OH with Alkanes by : Vasilios S. Melissas
Download or read book Improved Methods Or Reaction Path Calculations in Chemical Dynamics and Rate Constants' Calculations Or Reactions of OH with Alkanes written by Vasilios S. Melissas and published by . This book was released on 1993 with total page 614 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Book Synopsis The Reaction Path in Chemistry: Current Approaches and Perspectives by : D. Heidrich
Download or read book The Reaction Path in Chemistry: Current Approaches and Perspectives written by D. Heidrich and published by Springer Science & Business Media. This book was released on 2013-03-09 with total page 303 pages. Available in PDF, EPUB and Kindle. Book excerpt: The so-called reaction path (RP) with respect to the potential energy or the Gibbs energy ("free enthalpy") is one of the most fundamental concepts in chemistry. It significantly helps to display and visualize the results of the complex microscopic processes forming a chemical reaction. This concept is an implicit component of conventional transition state theory (TST). The model of the reaction path and the TST form a qualitative framework which provides chemists with a better understanding of chemical reactions and stirs their imagination. However, an exact calculation of the RP and its neighbourhood becomes important when the RP is used as a tool for a detailed exploring of reaction mechanisms and particularly when it is used as a basis for reaction rate theories above and beyond TST. The RP is a theoretical instrument that now forms the "theoretical heart" of "direct dynamics". It is particularly useful for the interpretation of reactions in common chemical systems. A suitable definition of the RP of potential energy surfaces is necessary to ensure that the reaction theories based on it will possess sufficiently high quality. Thus, we have to consider three important fields of research: - Analysis of potential energy surfaces and the definition and best calculation of the RPs or - at least - of a number of selected and chemically interesting points on it. - The further development of concrete vers ions of reaction theory beyond TST which are applicable for common chemical systems using the RP concept.
Book Synopsis Rate Constant Calculation for Thermal Reactions by : Herbert DaCosta
Download or read book Rate Constant Calculation for Thermal Reactions written by Herbert DaCosta and published by John Wiley & Sons. This book was released on 2011-12-28 with total page 310 pages. Available in PDF, EPUB and Kindle. Book excerpt: Providing an overview of the latest computational approaches to estimate rate constants for thermal reactions, this book addresses the theories behind various first-principle and approximation methods that have emerged in the last twenty years with validation examples. It presents in-depth applications of those theories to a wide range of basic and applied research areas. When doing modeling and simulation of chemical reactions (as in many other cases), one often has to compromise between higher-accuracy/higher-precision approaches (which are usually time-consuming) and approximate/lower-precision approaches (which often has the advantage of speed in providing results). This book covers both approaches. It is augmented by a wide-range of applications of the above methods to fuel combustion, unimolecular and bimolecular reactions, isomerization, polymerization, and to emission control of nitrogen oxides. An excellent resource for academics and industry members in physical chemistry, chemical engineering, and related fields.
Book Synopsis The Theory of Chemical Reaction Dynamics by : D.C. Clary
Download or read book The Theory of Chemical Reaction Dynamics written by D.C. Clary and published by Springer Science & Business Media. This book was released on 2012-12-06 with total page 420 pages. Available in PDF, EPUB and Kindle. Book excerpt: The calculation of cross sections and rate constants for chemical reactions in the gas phase has long been a major problem in theoretical chemistry. The need for reliable and applicable theories in this field is evident when one considers the significant recent advances that have been made in developing experimental techniques, such as lasers and molecular beams, to probe the microscopic details of chemical reactions. For example, it is now becoming possible to measure cross sections for chemical reactions state selected in the vibrational rotational states of both reactants and products. Furthermore, in areas such as atmospheric, combustion and interstellar chemistry, there is an urgent need for reliable reaction rate constant data over a range of temperatures, and this information is often difficult to obtain in experiments. The classical trajectory method can be applied routinely to simple reactions, but this approach neglects important quantum mechanical effects such as tunnelling and resonances. For all these reasons, the quantum theory of reactive scattering is an area that has received considerable attention recently. This book describes the proceedings of a NATO Advanced Research Workshop held at CECAM, Orsay, France in June, 1985. The Workshop concentrated on a critical examination and discussion of the recent developments in the theory of chemical reaction dynamics, with particular emphasis on quantum theories. Several papers focus on exact theories for reactions.
Book Synopsis Dissertation Abstracts International by :
Download or read book Dissertation Abstracts International written by and published by . This book was released on 2004 with total page 788 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Book Synopsis Collision Theory and Statistical Theory of Chemical Reactions by : S. G. Christov
Download or read book Collision Theory and Statistical Theory of Chemical Reactions written by S. G. Christov and published by Springer Science & Business Media. This book was released on 2012-12-06 with total page 336 pages. Available in PDF, EPUB and Kindle. Book excerpt: Since the discovery of quantum mechanics,more than fifty years ago,the theory of chemical reactivity has taken the first steps of its development. The knowledge of the electronic structure and the properties of atoms and molecules is the basis for an un derstanding of their interactions in the elementary act of any chemical process. The increasing information in this field during the last decades has stimulated the elaboration of the methods for evaluating the potential energy of the reacting systems as well as the creation of new methods for calculation of reaction probabili ties (or cross sections) and rate constants. An exact solution to these fundamental problems of theoretical chemistry based on quan tum mechanics and statistical physics, however, is still impossible even for the simplest chemical reactions. Therefore,different ap proximations have to be used in order to simplify one or the other side of the problem. At present, the basic approach in the theory of chemical reactivity consists in separating the motions of electrons and nu clei by making use of the Born-Oppenheimer adiabatic approximation to obtain electronic energy as an effective potential for nuclear motion. If the potential energy surface is known, one can calculate, in principle, the reaction probability for any given initial state of the system. The reaction rate is then obtained as an average of the reaction probabilities over all possible initial states of the reacting ~artic1es. In the different stages of this calculational scheme additional approximations are usually introduced.
Book Synopsis Chemical Reactions and Their Equations by : Ingo Waldemar Dagobert Hackh
Download or read book Chemical Reactions and Their Equations written by Ingo Waldemar Dagobert Hackh and published by . This book was released on 1921 with total page 160 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Book Synopsis Methods in Reaction Dynamics by : W. Jakubetz
Download or read book Methods in Reaction Dynamics written by W. Jakubetz and published by Springer Science & Business Media. This book was released on 2012-12-06 with total page 206 pages. Available in PDF, EPUB and Kindle. Book excerpt: Methods in Reaction Dynamics is a collection of lectures given at the 1999 Mariapfarr Workshop in Theoretical Chemistry. Arranged as a series of detailed reviews, it provides an overview of quantum mechanical techniques used to describe and simulate the dynamics and kinetics of elementary chemical reactions. The volume provides in-depth discussions of selected topics in Theoretical Chemistry, such as quantum methods in theoretical and computational reaction dynamics and kinetics; time-dependent, time-independent and mixed quantum-classical techniques. Some of the topics have not been reviewed before in detail.
Book Synopsis Theory of Chemical Reaction Dynamics by : Antonio Laganà
Download or read book Theory of Chemical Reaction Dynamics written by Antonio Laganà and published by Springer Science & Business Media. This book was released on 2005 with total page 524 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Book Synopsis American Doctoral Dissertations by :
Download or read book American Doctoral Dissertations written by and published by . This book was released on 1999 with total page 848 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Book Synopsis Summary Report on the Workshop on High Temperature Chemical Kinetics, Applications to Combustion Research by : National Measurement Laboratory (U.S.)
Download or read book Summary Report on the Workshop on High Temperature Chemical Kinetics, Applications to Combustion Research written by National Measurement Laboratory (U.S.) and published by . This book was released on 1978 with total page 100 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Book Synopsis Rapid Determination of the Order of Chemical Reactions from Time-ratio Tables by : Joseph H. Flynn
Download or read book Rapid Determination of the Order of Chemical Reactions from Time-ratio Tables written by Joseph H. Flynn and published by . This book was released on 1960 with total page 26 pages. Available in PDF, EPUB and Kindle. Book excerpt: A table of ration of reaction times corresponding to 15%/5%, 20%/10%, ..., 95%/85% reaction for orders of chemical reaction from -10 to +10 is presented. Use of this table allows the rapid calculation of the order of chemical reactions that are kinetically simple and involves only one subjective step. Methods are discussed for interpreting deviations from constant order resulting from errors in the initial times and concentrations, from errors in stoichiometry, and from the reaction following a more complicated rate expression.
Book Synopsis Evaluated Kinetic Data on Gas Phase Addition Reactions by : James Alistair Kerr
Download or read book Evaluated Kinetic Data on Gas Phase Addition Reactions written by James Alistair Kerr and published by . This book was released on 1972 with total page 400 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Book Synopsis THEORY CHEM REACT DYN by : Michael Baer
Download or read book THEORY CHEM REACT DYN written by Michael Baer and published by Springer. This book was released on 1985-11-19 with total page 256 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Book Synopsis Rates and Equilibria of Organic Reactions by : John E. Leffler
Download or read book Rates and Equilibria of Organic Reactions written by John E. Leffler and published by Courier Corporation. This book was released on 2013-04-16 with total page 496 pages. Available in PDF, EPUB and Kindle. Book excerpt: Graduate-level text stresses extrathermodynamic approach to quantitative prediction and constructs a logical framework that encompasses and classifies all known extrathermodynamic relationships. Numerous figures and tables. Author and Subject Indexes.
Book Synopsis Modelling of Chemical Reaction Systems by : K.H. Ebert
Download or read book Modelling of Chemical Reaction Systems written by K.H. Ebert and published by Springer Science & Business Media. This book was released on 2012-12-06 with total page 399 pages. Available in PDF, EPUB and Kindle. Book excerpt: For rather a long time numerical results in chemical kinetics could only be obtained for very simple chemical reactions, most of which were of minor practi ca 1 importance. The avail abil ity of fast computers has provi ded new opportunities for developments in chemical kinetics. Chemical systems of practical interest are usually very complicated. They consi st of a great number of different el ementary chemi cal reacti ons, mostly with rate constants differi ng by many orders of magni tude, frequently with surface reacti on steps and often wi th transport processes. The deri vati on of a 'true' chemical mechani sm can be extremely cumbersome. Mostly this work is done by setting up 'reaction models' which are im proved step by step in comparison with precise experimental data. At this early stage mathematics is involved, which may al ready be rather complicated. Mathematical methods such as pertubation theory, graph theory, sensitivity analysis or numerical integration are necessary for the derivation and application of optimal chemical reaction models. Most theoretical work aimed at improving the mathematical methods was done on chemical reactions which mostly were of little practical im portance. Chemi cal engi neers, who evi dently k now well how important the chemical model s and their dynamics are for reactor desi gn, have al so to be convinced not only on the theoretical work but also on its practical applic abil ity.
Book Synopsis Fast Chemical Reactions in Turbulent Flows by : Rustam Ya Deberdeev
Download or read book Fast Chemical Reactions in Turbulent Flows written by Rustam Ya Deberdeev and published by Smithers Rapra. This book was released on 2013-09-02 with total page 334 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book describes the fundamentals of fast liquid-phase chemical reactions and the principles of their scientific foundation, technical implementation and industrial application of new technologies. In addition, the equipment required to perform these reactions, in a turbulent mode in the chemical, petrochemical and petroleum industries, is also discussed. The macrokinetic approach has been developed with consideration of the diffusion, hydrodynamics, and heat transfer processes. Due to the advancement of fundamental knowledge, equations of practical engineering importance have been obtained for the calculations of mass and heat transfer processes carried out in conditions of high turbulence, and developed for the implementation in fast chemical reactions involving the synthesis of low molecular weight products and polymers. New methods for controlling the molecular characteristics of polymers have been developed based on the tailored regulation of the hydrodynamics of the reactive mixture flow. Typical processes have been used as model examples to reveal the influence of turbulence on the behaviour of fast chemical reactions used for the synthesis of low molecular weight products, in single-phase and two-phase reactive systems. Brand new tubular devices have been developed with the following characteristics: compact size, high productivity, and a quasi-perfect mixing operation mode in turbulent flows. These devices are subdivided into cylindrical, shell-and-tube, 'zone', and diffuser-confusor designs. Original solutions are proposed for the instrumental implementation of fast liquid-phase processes and development of continuous energy- and resource-efficient technologies for the synthesis of some large-scale compounds.
