Download or read book Reaction Rate Constant Computations written by Keli Han and published by Royal Society of Chemistry. This book was released on 2014 with total page 592 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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.
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.
Download or read book Chemistry 2e written by Paul Flowers and published by . This book was released on 2019-02-14 with total page 0 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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.
Download or read book Computational Chemistry written by Jerzy Leszczynski and published by World Scientific. This book was released on 2006 with total page 345 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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.
Download or read book Modern Methods for Multidimensional Dynamics Computations in Chemistry written by Donald Leo Thompson and published by World Scientific. This book was released on 1998 with total page 764 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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.
Download or read book A Computational Study of the Chemical Kinetics of Hydrogen Combustion written by T. L. Burks and published by . This book was released on 1981 with total page 70 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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).
Download or read book Computational Methods for Polymers written by Masoud Soroush and published by MDPI. This book was released on 2020-12-10 with total page 320 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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.
Download or read book Computational Science and Its Applications ICCSA 2009 written by Osvaldo Gervasi and published by Springer Science & Business Media. This book was released on 2009-07-09 with total page 980 pages. Available in PDF, EPUB and Kindle. Book excerpt: The two-volume set LNCS 5592 and 5593 constitutes the refereed proceedings of the International Conference on Computational Science and Its Applications, ICCSA 2009, held in Seoul, Korea, in June/July, 2009. The two volumes contain papers presenting a wealth of original research results in the field of computational science, from foundational issues in computer science and mathematics to advanced applications in virtually all sciences making use of computational techniques. The topics of the fully refereed papers are structured according to the five major conference themes: computational methods, algorithms and scientific applications, high performance technical computing and networks, advanced and emerging applications, as well as information systems and information technologies. Moreover, submissions from more than 20 workshops and technical sessions contribute to this publication.These cover topics such as geographical analysis, urban modeling, spatial statistics, wireless and ad hoc networking, logical, scientific and computational aspects of pulse phenomena in transitions, high-performance computing and information visualization, sensor network and its applications, molecular simulations structures and processes, collective evolutionary systems, software engineering processes and applications, molecular simulations structures and processes, internet communication security, security and privacy in pervasive computing environments, and mobile communications.
Download or read book Computational Science and Its Applications ICCSA 2019 written by Sanjay Misra and published by Springer. This book was released on 2019-06-28 with total page 590 pages. Available in PDF, EPUB and Kindle. Book excerpt: The six volumes LNCS 11619-11624 constitute the refereed proceedings of the 19th International Conference on Computational Science and Its Applications, ICCSA 2019, held in Saint Petersburg, Russia, in July 2019. The 64 full papers, 10 short papers and 259 workshop papers presented were carefully reviewed and selected form numerous submissions. The 64 full papers are organized in the following five general tracks: computational methods, algorithms and scientific applications; high performance computing and networks; geometric modeling, graphics and visualization; advanced and emerging applications; and information systems and technologies. The 259 workshop papers were presented at 33 workshops in various areas of computational sciences, ranging from computational science technologies to specific areas of computational sciences, such as software engineering, security, artificial intelligence and blockchain technologies.
Download or read book Computational Modeling in Bioengineering and Bioinformatics written by Nenad Filipovic and published by Academic Press. This book was released on 2019-10-09 with total page 448 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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
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
Download or read book Theoretical and Computational Approaches to Interface Phenomena written by J.T. Golab and published by Springer Science & Business Media. This book was released on 2013-11-11 with total page 249 pages. Available in PDF, EPUB and Kindle. Book excerpt: Many chemical processes that are important to society take place at boundaries between phases. Understanding these processes is critical in order for them to be subject to human control. The building of theoretical or computational models of them puts them into a theoretical framework in terms of which the behavior of the system can be understood on a detailed level. Theoretical and computational models are often capable of giving descriptions of interfacial phenomena that are more detailed, on a molecular level, than can be obtained through experimental observation. Advances in computer hardware have also made possible the treatment of larger and chemically more interesting systems. The study of interfacial phenomena is a multi-disciplinary endeavor which requires collaboration and communication among researchers in different fields and across different types of institutions. Because there are many important problems in this field much effort is being expended to understand these processes by industrial laboratories as well as by groups at universities. Our conference titled "Theoretical and Computational Approaches to Interface Phenomena" held at South Dakota State University, August 2-4, 1993 brought together over thirty scientists from industry and academia and three countries in the western hemisphere to discuss the modeling of interfacial phenomena.
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:
Download or read book Chemical Engineering Computation with MATLAB written by Yeong Koo Yeo and published by CRC Press. This book was released on 2017-08-01 with total page 629 pages. Available in PDF, EPUB and Kindle. Book excerpt: Most problems encountered in chemical engineering are sophisticated and interdisciplinary. Thus, it is important for today’s engineering students, researchers, and professionals to be proficient in the use of software tools for problem solving. MATLAB® is one such tool that is distinguished by the ability to perform calculations in vector-matrix form, a large library of built-in functions, strong structural language, and a rich set of graphical visualization tools. Furthermore, MATLAB integrates computations, visualization and programming in an intuitive, user-friendly environment. Chemical Engineering Computation with MATLAB® presents basic to advanced levels of problem-solving techniques using MATLAB as the computation environment. The book provides examples and problems extracted from core chemical engineering subject areas and presents a basic instruction in the use of MATLAB for problem solving. It provides many examples and exercises and extensive problem-solving instruction and solutions for various problems. Solutions are developed using fundamental principles to construct mathematical models and an equation-oriented approach is used to generate numerical results. A wealth of examples demonstrate the implementation of various problem-solving approaches and methodologies for problem formulation, problem solving, analysis, and presentation, as well as visualization and documentation of results. This book also provides aid with advanced problems that are often encountered in graduate research and industrial operations, such as nonlinear regression, parameter estimation in differential systems, two-point boundary value problems and partial differential equations and optimization.
Download or read book Fundamentals of Computational Geoscience written by Chongbin Zhao and published by Springer Science & Business Media. This book was released on 2009-04-21 with total page 248 pages. Available in PDF, EPUB and Kindle. Book excerpt: Geoscience is a fundamental natural science discipline dealing with the origin, evolutionary history and behaviour of the planet Earth. As a result of its complicated and complex nature, the Earth system not only provides the necessary materials and environment for mankind to live, but also brings many types of natural disasters, such as earthquakes, volcanic eruptions, tsunamis, ?oods and tornadoes, to mention just a few. With the ever-increasing demand for improving our living standards, it has been recognized that the existing natural resources will be exhausted in the near future and that our living environments are, in fact, deteriorating. To maintain the sustainable development of our living standards and the further improvement of our living environments, an inevitable and challenging task that geoscientists are now confronting is how accurately to predict not only the occurrences of these natural disasters, but also the locations of large concealed natural resources in the deep Earth. For this reason, geoscientists must study the processes, rules and laws, by which the Earth system operates, instead of simply describing and observing g- science phenomena.
Download or read book Assessment of Treatment Plant Performance and Water Quality Data A Guide for Students Researchers and Practitioners written by Marcos von Sperling and published by IWA Publishing. This book was released on 2020-01-15 with total page 668 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book presents the basic principles for evaluating water quality and treatment plant performance in a clear, innovative and didactic way, using a combined approach that involves the interpretation of monitoring data associated with (i) the basic processes that take place in water bodies and in water and wastewater treatment plants and (ii) data management and statistical calculations to allow a deep interpretation of the data. This book is problem-oriented and works from practice to theory, covering most of the information you will need, such as (a) obtaining flow data and working with the concept of loading, (b) organizing sampling programmes and measurements, (c) connecting laboratory analysis to data management, (e) using numerical and graphical methods for describing monitoring data (descriptive statistics), (f) understanding and reporting removal efficiencies, (g) recognizing symmetry and asymmetry in monitoring data (normal and log-normal distributions), (h) evaluating compliance with targets and regulatory standards for effluents and water bodies, (i) making comparisons with the monitoring data (tests of hypothesis), (j) understanding the relationship between monitoring variables (correlation and regression analysis), (k) making water and mass balances, (l) understanding the different loading rates applied to treatment units, (m) learning the principles of reaction kinetics and reactor hydraulics and (n) performing calibration and verification of models. The major concepts are illustrated by 92 fully worked-out examples, which are supported by 75 freely-downloadable Excel spreadsheets. Each chapter concludes with a checklist for your report. If you are a student, researcher or practitioner planning to use or already using treatment plant and water quality monitoring data, then this book is for you! 75 Excel spreadsheets are available to download.
Download or read book Computational Electromagnetic Aerodynamics written by Joseph J. S. Shang and published by John Wiley & Sons. This book was released on 2016-03-22 with total page 456 pages. Available in PDF, EPUB and Kindle. Book excerpt: Presents numerical algorithms, procedures, and techniques required to solve engineering problems relating to the interactions between electromagnetic fields and fluid flow and interdisciplinary technology for aerodynamics, electromagnetics, chemical-physic kinetics, and plasmadynamics Integrates interlinking computational model and simulation techniques of aerodynamics and electromagnetics Combines classic plasma drift-diffusion theory and electron impact ionization modeling for electromagnetic-aerodynamic interactions Describes models of internal degrees of freedom for vibration relaxation and electron excitations
