Chemical reactions and rare events control the rates of many familiar and important processes. For example, chemical reaction rates and mechanisms are essential for understanding catalysis, biochemistry, electrochemistry, and the chemical processes that affect our environment. Aspects of crystallization, protein folding, nanotechnology, and materials science also involve rare events, but these processes have mechanisms that are often very different from the mechanisms of chemical reactions. Reaction rate theory and the theory of rare events were developed through separate efforts in chemistry and physics.
Reaction Rate Theory and Rare Events Simulations 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. The book also 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. Reaction Rate Theory and Rare Events Simulations is an essential reference for students, professors, and scientists who use reaction rate theory or the theory of rare events.
- Offers an integrated approach to all simulation theories and reaction network analysis, a unique approach not found elsewhere in the literature, enabling the right selection of modelling
- Gives algorithms in pseudocode for using molecular simulation and computational chemistry methods in studies of rare events and reaction rates presenting a unique practical approach
- Uses graphics and explicit examples to explain concepts enabling easy understanding of the principles involved for wide audience with less knowledge in maths
- Includes problem sets developed and tested in a course range from pen-and-paper theoretical problems to computational exercises for potential use in graduate courses and also as a reference on computational methods for understanding activated processes
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|Size: ||25.1 MB|
|Date published: || 2017|
|ISBN: ||2370007801107 (DRM-EPUB)|
|Read Aloud: ||not allowed|