Reaction Rate Theory And Rare Events
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Reaction Rate Theory And Rare Events
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Author : Baron Peters
language : en
Publisher: Elsevier
Release Date : 2017-03-22
Reaction Rate Theory And Rare Events written by Baron Peters and has been published by Elsevier this book supported file pdf, txt, epub, kindle and other format this book has been release on 2017-03-22 with Technology & Engineering categories.
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
In Silico Approaches To Macromolecular Chemistry
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Author : Minu Elizabeth Thomas
language : en
Publisher: Elsevier
Release Date : 2023-02-28
In Silico Approaches To Macromolecular Chemistry written by Minu Elizabeth Thomas and has been published by Elsevier this book supported file pdf, txt, epub, kindle and other format this book has been release on 2023-02-28 with Science categories.
Computational approaches offer researchers unique insights into the structure, characteristics, and properties of macromolecules. However, with applications across a broad range of areas, various methods have been developed for exploring macromolecules in in silico; therefore, it can be difficult for researchers to select the most appropriate method for their specific needs. Covering both biopolymers and synthetic polymers, In-Silico Approaches to Macromolecular Chemistry familiarizes readers with the theoretical tools and software appropriate for such studies. In addition to providing essential background knowledge on both computational tools and macromolecules, the book presents in-depth studies of in silico macromolecule chemistry, discusses and compares these with experimental studies, and highlights the future potential for such approaches. Written by specialists in their respective fields, this book helps students, researchers, and industry professionals gain a clear overview of the field, and furnishes them with the knowledge needed to understand and select the most appropriate tools for conducting and analyzing computational studies. - Highlights in silico studies of both bio and synthetic macromolecules in one book - Supports both learners and experts though a combination of detailed guidance and perspectives on the future potential for in silico approaches to macromolecules - Familiarizes readers with theoretical tools and software helping them select the best approach for their specific needs
Kinetics And Thermodynamics Of Multistep Nucleation And Self Assembly In Nanoscale Materials
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Author : Gregoire Nicolis
language : en
Publisher: John Wiley & Sons
Release Date : 2012-04-11
Kinetics And Thermodynamics Of Multistep Nucleation And Self Assembly In Nanoscale Materials written by Gregoire Nicolis and has been published by John Wiley & Sons this book supported file pdf, txt, epub, kindle and other format this book has been release on 2012-04-11 with Science categories.
The Advances in Chemical Physics series—the cuttingedge of research in chemical physics The Advances in Chemical Physics series provides thechemical physics and physical chemistry fields with a forum forcritical, authoritative evaluations of advances in every area ofthe discipline. Filled with cutting-edge research reported in acohesive manner not found elsewhere in the literature, each volumeof the Advances in Chemical Physics series presents contributionsfrom internationally renowned chemists and serves as the perfectsupplement to any advanced graduate class devoted to the study ofchemical physics. This volume explores: Kinetics and thermodynamics of fluctuation-induced transitionsin multistable systems (G. Nicolis and C. Nicolis) Dynamical rare event simulation techniques for equilibrium andnonequilibrium systems (Titus S. van Erp) Confocal depolarized dynamic light scattering (M. Potenza, T.Sanvito, V. Degiorgio, and M. Giglio) The two-step mechanism and the solution-crystal spinodal fornucleation of crystals in solution (Peter G. Vekilov) Experimental studies of two-step nucleation duringtwo-dimensional crystallization of colloidal particles withshort-range attraction (John R. Savage, Liquan Pei, and Anthony D.Dinsmore) On the role of metastable intermediate states in the homogeneousnucleation of solids from solution (James F. Lutsko) Effects of protein size on thehigh-concentration/low-concentration phase transition (PatrickGrosfils) Geometric constraints in the self-assembly of mineral dendritesand platelets (John J. Kozak) What can mesoscopic level in situ observations teach us aboutkinetics and thermodynamics of protein crystallization? (MikeSleutel, Dominique Maes, and Alexander Van Driessche) The ability of silica to induce biomimetic crystallization ofcalcium carbonate (Matthias Kellermeier, Emilio Melero-GarcÍa,Werner Kunz, and Juan Manuel GarcÍa-Ruiz)
Computational Chemistry
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Author : Philippe G. Ciarlet
language : en
Publisher: Gulf Professional Publishing
Release Date : 1990
Computational Chemistry written by Philippe G. Ciarlet and has been published by Gulf Professional Publishing this book supported file pdf, txt, epub, kindle and other format this book has been release on 1990 with Mathematics categories.
Aiming to provide the reader with a general overview of the mathematical and numerical techniques used for the simulation of matter at the microscopic scale, this book lays the emphasis on the numerics, but modelling aspects are also addressed. The contributors come from different scientific communities: physics, theoretical chemistry, mathematical analysis, stochastic analysis, numerical analysis, and the text should be suitable for graduate students in mathematics, sciences and engineering and technology.
Advances In Chemical Physics Volume 91
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Author : Ilya Prigogine
language : en
Publisher: John Wiley & Sons
Release Date : 2009-09-09
Advances In Chemical Physics Volume 91 written by Ilya Prigogine and has been published by John Wiley & Sons this book supported file pdf, txt, epub, kindle and other format this book has been release on 2009-09-09 with Science categories.
The Advances in Chemical Physics series provides the chemical physics and physical chemistry fields with a forum for critical, authoritative evaluations of advances in every area of the discipline. Filled with cutting-edge research reported in a cohesive manner not found elsewhere in the literature, each volume of the Advances in Chemical Physics series serves as the perfect supplement to any advanced graduate class devoted to the study of chemical physics.
Efficient Control And Spontaneous Transitions
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Author : Miranda Louwerse
language : en
Publisher: Springer Nature
Release Date : 2023-10-26
Efficient Control And Spontaneous Transitions written by Miranda Louwerse and has been published by Springer Nature this book supported file pdf, txt, epub, kindle and other format this book has been release on 2023-10-26 with Science categories.
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.
Advances In Chemical Physics Volume 111
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Author : Ilya Prigogine
language : en
Publisher: John Wiley & Sons
Release Date : 2009-09-09
Advances In Chemical Physics Volume 111 written by Ilya Prigogine and has been published by John Wiley & Sons this book supported file pdf, txt, epub, kindle and other format this book has been release on 2009-09-09 with Science categories.
This series provides the chemical physics community with a forum for critical, authoritative evaluations of advances in every area of the discipline. Volume 111 continues to report recent advances with significant, up-to-date chapters by internationally-recognized researchers.
The Validity Of Classical Nucleation Theory And Its Application To Dislocation Nucleation
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Author : Seunghwa Ryu
language : en
Publisher: Stanford University
Release Date : 2011
The Validity Of Classical Nucleation Theory And Its Application To Dislocation Nucleation written by Seunghwa Ryu and has been published by Stanford University this book supported file pdf, txt, epub, kindle and other format this book has been release on 2011 with categories.
Nucleation has been the subject of intense research because it plays an important role in the dynamics of most first-order phase transitions. The standard theory to describe the nucleation phenomena is the classical nucleation theory (CNT) because it correctly captures the qualitative features of the nucleation process. However potential problems with CNT have been suggested by previous studies. We systematically test the individual components of CNT by computer simulations of the Ising model and find that it accurately predicts the nucleation rate if the correct droplet free energy computed by umbrella sampling is provided as input. This validates the fundamental assumption of CNT that the system can be coarse grained into a one dimensional Markov chain with the largest droplet size as the reaction coordinate. Employing similar simulation techniques, we study the dislocation nucleation which is essential to our understanding of plastic deformation, ductility, and mechanical strength of crystalline materials. We show that dislocation nucleation rates can be accurately predicted over a wide range of conditions using CNT with the activation free energy determined by umbrella sampling. Our data reveal very large activation entropies, which contribute a multiplicative factor of many orders of magnitude to the nucleation rate. The activation entropy at constant strain is caused by thermal expansion, with negligible contribution from the vibrational entropy. The activation entropy at constant stress is significantly larger than that at constant strain, as a result of thermal softening. The large activation entropies are caused by anharmonic effects, showing the limitations of the harmonic approximation widely used for rate estimation in solids. Similar behaviors are expected to occur in other nucleation processes in solids.
Innovations In Biomolecular Modeling And Simulations
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Author : Tamar Schlick
language : en
Publisher: Royal Society of Chemistry
Release Date : 2012-05-24
Innovations In Biomolecular Modeling And Simulations written by Tamar Schlick and has been published by Royal Society of Chemistry this book supported file pdf, txt, epub, kindle and other format this book has been release on 2012-05-24 with Science categories.
The chemical and biological sciences face unprecedented opportunities in the 21st century. A confluence of factors from parallel universes - advances in experimental techniques in biomolecular structure determination, progress in theoretical modeling and simulation for large biological systems, and breakthroughs in computer technology - has opened new avenues of opportunity as never before. Now, experimental data can be interpreted and further analysed by modeling, and predictions from any approach can be tested and advanced through companion methodologies and technologies. This two volume set describes innovations in biomolecular modeling and simulation, in both the algorithmic and application fronts. With contributions from experts in the field, the books describe progress and innovation in areas including: simulation algorithms for dynamics and enhanced configurational sampling, force field development, implicit solvation models, coarse-grained models, quantum-mechanical simulations, protein folding, DNA polymerase mechanisms, nucleic acid complexes and simulations, RNA structure analysis and design and other important topics in structural biology modeling. The books are aimed at graduate students and experts in structural biology and chemistry and the emphasis is on reporting innovative new approaches rather than providing comprehensive reviews on each subject.
Reviews In Computational Chemistry Volume 27
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Author : Kenny B. Lipkowitz
language : en
Publisher: John Wiley & Sons
Release Date : 2010-09-23
Reviews In Computational Chemistry Volume 27 written by Kenny B. Lipkowitz and has been published by John Wiley & Sons this book supported file pdf, txt, epub, kindle and other format this book has been release on 2010-09-23 with Science categories.
This volume, like those prior to it, features chapters by experts in various fields of computational chemistry. Volume 27 covers brittle fracture, molecular detailed simulations of lipid bilayers, semiclassical bohmian dynamics, dissipative particle dynamics, trajectory-based rare event simulations, and understanding metal/metal electrical contact conductance from the atomic to continuum scales. Also included is a chapter on career opportunities in computational chemistry and an appendix listing the e-mail addresses of more than 2500 people in that discipline. FROM REVIEWS OF THE SERIES "Reviews in Computational Chemistry remains the most valuable reference to methods and techniques in computational chemistry." —JOURNAL OF MOLECULAR GRAPHICS AND MODELLING "One cannot generally do better than to try to find an appropriate article in the highly successful Reviews in Computational Chemistry. The basic philosophy of the editors seems to be to help the authors produce chapters that are complete, accurate, clear, and accessible to experimentalists (in particular) and other nonspecialists (in general)." —JOURNAL OF THE AMERICAN CHEMICAL SOCIETY