Reaction Rate Constant Computations
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| Author | : Keli Han |
| Publisher | : Royal Society of Chemistry |
| Total Pages | : 592 |
| Release | : 2014 |
| Genre | : Science |
| ISBN | : 1849736502 |
The reaction rate constant plays an essential role a wide range of processes in biology, chemistry and physics. Calculating the reaction rate constant provides considerable understanding to a reaction and this book presents the latest thinking in modern rate computational theory. The editors have more than 30 years' experience in researching the theoretical computation of chemical reaction rate constants by global dynamics and transition state theories and have brought together a global pool of expertise discussing these in a variety of contexts and across all phases. This thorough treatment of the subject provides an essential handbook to students and researchers entering the field and a comprehensive reference to established practitioners across the sciences, providing better tools to determining reaction rate constants.
| Author | : Herbert DaCosta |
| Publisher | : John Wiley & Sons |
| Total Pages | : 310 |
| Release | : 2011-12-28 |
| Genre | : Science |
| ISBN | : 1118166116 |
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.
| Author | : Paul Flowers |
| Publisher | : |
| Total Pages | : 0 |
| Release | : 2019-02-14 |
| Genre | : Chemistry |
| ISBN | : 9781947172623 |
Chemistry 2e is designed to meet the scope and sequence requirements of the two-semester general chemistry course. The textbook provides an important opportunity for students to learn the core concepts of chemistry and understand how those concepts apply to their lives and the world around them. The book also includes a number of innovative features, including interactive exercises and real-world applications, designed to enhance student learning. The second edition has been revised to incorporate clearer, more current, and more dynamic explanations, while maintaining the same organization as the first edition. Substantial improvements have been made in the figures, illustrations, and example exercises that support the text narrative. Changes made in Chemistry 2e are described in the preface to help instructors transition to the second edition.
| Author | : Baron Peters |
| Publisher | : Elsevier |
| Total Pages | : 636 |
| Release | : 2017-03-22 |
| Genre | : Technology & Engineering |
| ISBN | : 0444594701 |
Reaction Rate Theory and Rare Events bridges the historical gap between these subjects because the increasingly multidisciplinary nature of scientific research often requires an understanding of both reaction rate theory and the theory of other rare events. The book discusses collision theory, transition state theory, RRKM theory, catalysis, diffusion limited kinetics, mean first passage times, Kramers theory, Grote-Hynes theory, transition path theory, non-adiabatic reactions, electron transfer, and topics from reaction network analysis. It is an essential reference for students, professors and scientists who use reaction rate theory or the theory of rare events. In addition, the book discusses transition state search algorithms, tunneling corrections, transmission coefficients, microkinetic models, kinetic Monte Carlo, transition path sampling, and importance sampling methods. The unified treatment in this book explains why chemical reactions and other rare events, while having many common theoretical foundations, often require very different computational modeling strategies. - Offers an integrated approach to all simulation theories and reaction network analysis, a unique approach not found elsewhere - Gives algorithms in pseudocode for using molecular simulation and computational chemistry methods in studies of rare events - Uses graphics and explicit examples to explain concepts - Includes problem sets developed and tested in a course range from pen-and-paper theoretical problems, to computational exercises
| Author | : Donald Leo Thompson |
| Publisher | : World Scientific |
| Total Pages | : 764 |
| Release | : 1998 |
| Genre | : Science |
| ISBN | : 9789810233426 |
This volume describes many of the key practical theoretical techniques that have been developed to treat chemical dynamics problems in many-atom systems. It contains thorough treatments of fundamental theory and prescriptions for performing computations. The selection of methods, ranging from gas phase bimolecular reactions to complex processes in condensed phases, reflects the breadth of the field.The book is an excellent reference for proven and accepted methods as well as for theoretical approaches that are still being developed. It is appropriate for graduate students and other ?novices? who wish to begin working in chemical dynamics as well as active researchers who wish to acquire a wider knowledge of the field.
| Author | : Jerzy Leszczynski |
| Publisher | : World Scientific |
| Total Pages | : 345 |
| Release | : 2006 |
| Genre | : Computers |
| ISBN | : 9812567429 |
There have been important developments in the last decade: computers are faster and more powerful, code features are enhanced and more efficient, and larger molecules can be studied ? not only in vacuum but also in a solvent or in crystal. Researchers are using new techniques to study larger systems and obtain more accurate results. This is impetus for the development of more efficient methods based on the first-principle multi-level simulations appropriate for complex species.Among the cutting-edge methods and studies reviewed in this decennial volume of the series are the Density Functional Theory (DFT) method, vibrational electron energy loss spectroscopy (EELS), computational models of the reaction rate theory, the nuclear magnetic resonance triplet wavefunction model (NMRTWM) and biological reactions that benefit from computational studies.
| Author | : T. L. Burks |
| Publisher | : |
| Total Pages | : 70 |
| Release | : 1981 |
| Genre | : Chemical kinetics |
| ISBN | : |
A set of elementary reactions and their corresponding rate coefficients has been assembled to describe the homogeneous H2-O2 reaction system over the temperature range 300-3000 K. The reaction mechanism was drawn together assuming that H2-O2 reactive mixtures could be adequately described in terms of self-consistent, thermal distributions of electronically neutral, ground-state reactants, intermediates and products. The resulting time-dependent ordinary differential equations describing the system were integrated assuming various initial pressures, temperatures and initial concentrations of reactants and diluents. The computed results have been compared with experimentally observed induction times, second explosion limits, the rate of reaction above the second explosion limit and the temporal behavior of reaction species. The good agreement between the computational and experimental results attests to the accuracy of the assembled mechanism in its description of the homogeneous reaction system and supports the validity of the set of associated rate coefficients for the elementary reactions of the mechanism over a broad range of reaction conditions. (Author).
| Author | : Masoud Soroush |
| Publisher | : MDPI |
| Total Pages | : 320 |
| Release | : 2020-12-10 |
| Genre | : Technology & Engineering |
| ISBN | : 303928813X |
This book presents recent advances in computational methods for polymers. It covers multiscale modeling of polymers, polymerization reactions, and polymerization processes as well as control, monitoring, and estimation methods applied to polymerization processes. It presents theoretical insights gained from multiscale modeling validated with exprimental measurements. The book consolidates new computational tools and methods developed by academic researchers in this area and presents them systematically. The book is useful for graduate students, researchers, and process engineers and managers.
| Author | : Nenad Filipovic |
| Publisher | : Academic Press |
| Total Pages | : 448 |
| Release | : 2019-10-09 |
| Genre | : Science |
| ISBN | : 0128195843 |
Computational Modeling in Bioengineering and Bioinformatics promotes complementary disciplines that hold great promise for the advancement of research and development in complex medical and biological systems, and in the environment, public health, drug design, and so on. It provides a common platform by bridging these two very important and complementary disciplines into an interactive and attractive forum. Chapters cover biomechanics and bioimaging, biomedical decision support system, data mining, personalized diagnoses, bio-signal processing, protein structure prediction, tissue and cell engineering, biomedical image processing, analysis and visualization, high performance computing and sports bioengineering. The book's chapters are the result of many international projects in the area of bioengineering and bioinformatics done at the Research and Development Center for Bioengineering BioIRC and by the Faculty of Engineering at the University of Kragujevac, Serbia. - Presents recent advances at the crossroads of biomedical engineering and bioinformatics, one of the hottest areas in biomedical and clinical research - Discusses a wide range of leading-edge research topics, including biomechanics and bioimaging, biomedical decision support systems, data mining, personalized diagnoses, bio-signal processing, protein structure prediction, tissue and cell engineering, amongst others - Includes coverage of biomechanical, bioengineering and computational methods of treatment and diagnosis
| Author | : Jerzy Leszczynski |
| Publisher | : Springer Science & Business Media |
| Total Pages | : 550 |
| Release | : 2012-07-09 |
| Genre | : Science |
| ISBN | : 9400709234 |
Practical Aspects of Computational Chemistry II: An Overview of the Last Two Decades and Current Trends gathers the discussion of advances made within the last 20 years by well-known experts in the area of theoretical and computational chemistry and physics. The title reflects the celebration of the twentieth anniversary of the “Conference on Current Trends in Computational Chemistry (CCTCC)” to success of which all authors contributed. Starting with the recent development of modeling of solvation effect using the Polarizable Continuum Model (PCM) at the Coupled-Cluster level and the effects of extreme pressure on the molecular properties within the PCM framework, this volume focuses on the association/dissociation of ion pairs in binary solvent mixtures, application of graph theory to determine the all possible structures and temperature-dependent distribution of water cluster, generalized-ensemble algorithms for the complex molecular simulation, QM/MD based investigation of formation of different nanostructures under nonequilibrium conditions, quantum mechanical study of chemical reactivity of carbon nanotube, covalent functionalization of single walled-carbon nanotube, designing of functional materials, importance of long-range dispersion interaction to study nanomaterials, recent advances in QSPR/QSAR analysis of nitrocompounds, prediction of physico-chemical properties of energetic materials, electronic structure and properties of 3d transition metal dimers, the s-bond activation reactions by transition metal complexes, theoretical modeling of environmental mercury depletion reaction, organolithium chemistry and computational modeling of low-energy electron induced DNA damage. Practical Aspects of Computational Chemistry II: An Overview of the Last Two Decades and Current Trends is aimed at theoretical and computational chemists, physical chemists, materials scientists, and particularly those who are eager to apply computational chemistry methods to problems of chemical and physical importance. This book provides valuable information to undergraduate, graduate, and PhD students as well as to established researchers. Practical Aspects of Computational Chemistry II: An Overview of the Last Two Decades and Current Trends is aimed at theoretical and computational chemists, physical chemists, materials scientists, and particularly those who are eager to apply computational chemistry methods to problems of chemical and physical importance. This book provides valuable information to undergraduate, graduate, and PhD students as well as to established researchers.
