Reaction Rate Theory and Rare Events - read free eBook in online reader or directly download on the web page. Select files or add your book in reader. Download and read online ebook Reaction Rate Theory and Rare Events write by Baron Peters. This book was released on 2017-03-22. Reaction Rate Theory and Rare Events available in PDF, EPUB and Kindle. 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
Efficient Control and Spontaneous Transitions
Efficient Control and Spontaneous Transitions - read free eBook in online reader or directly download on the web page. Select files or add your book in reader. Download and read online ebook Efficient Control and Spontaneous Transitions write by Miranda Louwerse. This book was released on 2023-12-02. Efficient Control and Spontaneous Transitions available in PDF, EPUB and Kindle. This thesis addresses deep questions that cut to the physical and informational essence of central chemical quantities such as transition paths and reaction mechanisms and proposes fundamental new connections between transition-path theory, linear-response theory, nonequilibrium thermodynamics, and information theory. The author investigates slow, energetically efficient driving protocols that drive a system between conformations corresponding to endpoints of a reaction, aiming to find connections between principles of efficient driving and the spontaneous transition mechanism in the absence of driving. First, an alternative perspective of transition-path theory is developed that unifies it with stochastic thermodynamics to describe flows of entropy, energy, and information during the reaction. This also provides an optimization criterion for selecting collective variables. Next, protocols are designed which invert the magnetization of a 3×3 Ising model with minimal energetic cost, and it is determined that using multiple control parameters allows the system to be driven along a fast-relaxing pathway between reaction endpoints. Finally, the author compares these protocols with the spontaneous transition mechanism for magnetization inversion in the same Ising model, finding that designed protocols capture general features of the spontaneous mechanism and energetics given the constraints on the control parameters. This work represents a major step forward in our understanding of rare events and provides a basis for investigating the connection between efficient protocols and spontaneous transition mechanisms which can be further probed in a wider variety of systems.
Flexible Metal–Organic Frameworks
Flexible Metal–Organic Frameworks - read free eBook in online reader or directly download on the web page. Select files or add your book in reader. Download and read online ebook Flexible Metal–Organic Frameworks write by Susumu Kitagawa. This book was released on 2024-03-25. Flexible Metal–Organic Frameworks available in PDF, EPUB and Kindle.
Statistical Mechanics and Stochastic Thermodynamics
Statistical Mechanics and Stochastic Thermodynamics - read free eBook in online reader or directly download on the web page. Select files or add your book in reader. Download and read online ebook Statistical Mechanics and Stochastic Thermodynamics write by David T. Limmer. This book was released on 2024-08-01. Statistical Mechanics and Stochastic Thermodynamics available in PDF, EPUB and Kindle. The theory of statistical mechanics is the best link we have between the imperceptible world of atoms and molecules and our common macroscopic experience. This textbook provides the fundamental rules and relationships of statistical mechanics. Through it, students will learn how to deduce the properties of materials from an underlying understanding of the behaviour of its constituent building blocks. The textbook covers the basics of systems at rest, as well as those directly manipulated. The former, also known as equilibrium statistical mechanics, is reviewed in the context of recent results in probability theory, with emphasis on solvation phenomena and phase transitions. The latter, nonequilibrium statistical mechanics, has seen tremendous advancement in the last few years, and is integrated into a textbook for the first time. These latter chapters emphasize rates of rare events like chemical reactions as well as single molecule experiments. Throughout the book, distinctions between heat and work, as well as notions of trajectory ensembles reflect the incorporation of stochastic thermodynamics into the modern language of statistical mechanics. Ideas of scaling, the concentration of measures, and generalized theories of ensemble equivalence represent the important contribution of the mathematics of large deviations.
Advances in Quantum Systems in Chemistry, Physics, and Biology
Advances in Quantum Systems in Chemistry, Physics, and Biology - read free eBook in online reader or directly download on the web page. Select files or add your book in reader. Download and read online ebook Advances in Quantum Systems in Chemistry, Physics, and Biology write by Liliana Mammino. This book was released on 2020-02-05. Advances in Quantum Systems in Chemistry, Physics, and Biology available in PDF, EPUB and Kindle. This edited, multi-author book gathers selected, peer-reviewed contributions based on papers presented at the 23rd International Workshop on Quantum Systems in Chemistry, Physics, and Biology (QSCP-XXIII), held in Mopani Camp, The Kruger National Park, South Africa, in September 2018. The content is primarily intended for scholars, researchers, and graduate students working at universities and scientific institutes who are interested in the structure, properties, dynamics, and spectroscopy of atoms, molecules, biological systems, and condensed matter.
