This book can be described as a student's edition of the author's Dynamical Theory of Gases. It is written, however, with the needs of the student of physics and physical chemistry in mind, and those parts of which the interest was mainly mathematical have been discarded. This does not mean that the book contains no serious mathematical discussion; the discussion in particular of the distribution law is quite detailed; but in the main the mathematics is concerned with the discussion of particular phenomena rather than with the discussion of fundamentals.
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
This book presents quantum kinetic theory in a comprehensive way. The focus is on density operator methods and on non-equilibrium Green functions. The theory allows to rigorously treat nonequilibrium dynamics in quantum many-body systems. Of particular interest are ultrafast processes in plasmas, condensed matter and trapped atoms that are stimulated by rapidly developing experiments with short pulse lasers and free electron lasers. To describe these experiments theoretically, the most powerful approach is given by non-Markovian quantum kinetic equations that are discussed in detail, including computational aspects.
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.
This book deals with a central topic at the interface of chemistry and physics - the understanding of how the transformation of matter takes place at the atomic level. Building on the laws of physics, the book focuses on the theoretical framework for predicting the outcome of chemical reactions. The style is highly systematic with attention to basic concepts and clarity of presentation. Molecular reaction dynamics is about the detailed atomic-level description of chemical reactions. Based on quantum mechanics and statistical mechanics or, as an approximation, classical mechanics, the dynamics of uni- and bi-molecular elementary reactions are described. The book features a detailed presentation of transition-state theory which plays an important role in practice, and a comprehensive discussion of basic theories of reaction dynamics in condensed phases. Examples and end-of-chapter problems are included in order to illustrate the theory and its connection to chemical problems.
A guide to the theoretical and computational toolkits for the modern study of molecular kinetics in condensed phases Molecular Kinetics in Condensed Phases: Theory, Simulation and Analysis puts the focus on the theory, algorithms, simulations methods and analysis of molecular kinetics in condensed phases. The authors – noted experts on the topic – offer a detailed and thorough description of modern theories and simulation methods to model molecular events. They highlight the rigorous stochastic modelling of molecular processes and the use of mathematical models to reproduce experimental observations, such as rate coefficients, mean first passage times and transition path times. The book’s exploration of simulations examines atomically detailed modelling of molecules in action and the connections of these simulations to theory and experiment. The authors also explore the applications that range from simple intuitive examples of one- and two-dimensional systems to complex solvated macromolecules. This important book: Offers an introduction to the topic that combines theory, simulation and analysis Presents a guide written by authors that are well-known and highly regarded leaders in their fields Contains detailed examples and explanation of how to conduct computer simulations of kinetics. A detailed study of a two-dimensional system and of a solvated peptide are discussed. Discusses modern developments in the field and explains their connection to the more traditional concepts in chemical dynamics Written for students and academic researchers in the fields of chemical kinetics, chemistry, computational statistical mechanics, biophysics and computational biology, Molecular Kinetics in Condensed Phases is the authoritative guide to the theoretical and computational toolkits for the study of molecular kinetics in condensed phases.
The Theory of Kinetics covers the practice and theory of kinetics and the kinetics of inorganic and organic reactions in gaseous and condensed phases and at interfaces. This text is composed of five chapters and starts with a review of the kinetic characterization of complex reaction systems. The succeeding chapter describes the formal and radical kinetics, as well as the energy factor in chain reactions. These topics are followed by a survey of the theory of the kinetics of elementary gas phase reactions and the unimolecular reaction of activated chemical species. The discussion then shifts to the general properties, reactions, and the theory of elementary reactions in solution. The last chapter examines the theory of kinetics of solid-state reactions. This book is of great value to physical, inorganic, and organic chemists.
This volume reviews the theory and simulation methods of stochastic kinetics by integrating historical and recent perspectives, presents applications, mostly in the context of systems biology and also in combustion theory. In recent years, due to the development in experimental techniques, such as optical imaging, single cell analysis, and fluorescence spectroscopy, biochemical kinetic data inside single living cells have increasingly been available. The emergence of systems biology brought renaissance in the application of stochastic kinetic methods.
In the present monograph, we develop the kinetic theory of transport phenomena and relaxation processes in the flows of reacting gas mixtures and discuss its applications to strongly non-equilibrium conditions. The main attention is focused on the influence of non-equilibrium kinetics on gas dynamics and transport properties. Closed systems of fluid dynamic equations are derived from the kinetic equations in different approaches. We consider the most accurate approach taking into account the state-to-state kinetics in a flow, as well as simplified multi-temperature and one-temperature models based on quasi-stationary distributions. Within these approaches, we propose the algorithms for the calculation of the transport coefficients and rate coefficients of chemical reactions and energy exchanges in non-equilibrium flows; the developed techniques are based on the fundamental kinetic theory principles. The theory is applied to the modeling of non-equilibrium flows behind strong shock waves, in the boundary layer, and in nozzles. The comparison of the results obtained within the frame of different approaches is presented, the advantages of the new state-to-state kinetic model are discussed, and the limits of validity for simplified models are established. The book can be interesting for scientists and graduate students working on physical gas dynamics, aerothermodynamics, heat and mass transfer, non-equilibrium physical-chemical kinetics, and kinetic theory of gases.
This monograph is intended to provide a comprehensive description of the rela tion between kinetic theory and fluid dynamics for a time-independent behavior of a gas in a general domain. A gas in a steady (or time-independent) state in a general domain is considered, and its asymptotic behavior for small Knudsen numbers is studied on the basis of kinetic theory. Fluid-dynamic-type equations and their associated boundary conditions, together with their Knudsen-layer corrections, describing the asymptotic behavior of the gas for small Knudsen numbers are presented. In addition, various interesting physical phenomena derived from the asymptotic theory are explained. The background of the asymptotic studies is explained in Chapter 1, accord ing to which the fluid-dynamic-type equations that describe the behavior of a gas in the continuum limit are to be studied carefully. Their detailed studies depending on physical situations are treated in the following chapters. What is striking is that the classical gas dynamic system is incomplete to describe the behavior of a gas in the continuum limit (or in the limit that the mean free path of the gas molecules vanishes). Thanks to the asymptotic theory, problems for a slightly rarefied gas can be treated with the same ease as the corresponding classical fluid-dynamic problems. In a rarefied gas, a temperature field is di rectly related to a gas flow, and there are various interesting phenomena which cannot be found in a gas in the continuum limit.
