Download or read book Molecular Potentials and Relaxation Dynamics written by and published by . This book was released on 1981 with total page pages. Available in PDF, EPUB and Kindle. Book excerpt: The use of empirical pseudopotentials, in evaluating interatomic potentials, provides an inexpensive and convenient method for obtaining highly accurate potential curves and permits the modeling of core-valence correlation, and the inclusion of relativistic effects when these are significant. Recent calculations of the X1.sigma. and a3.sigma. states of LiH, NaH, KH, RbH, and CsH and the X2.sigma.+ states of their anions are discussed. Pseudopotentials, including core polarization terms, have been used to replace the core electrons, and this has been coupled with the development of compact, higly-optimized basis sets for the corresponding one- and two-electron atoms. Comparisons of the neutral potential curves with experiment and other ab initio calculations show good agreement (within 1000 cm−1 over most of the potential curves) with the difference curves being considerably more accurate. In the method of computer molecular dynamics, the force acting on each particle is the resultant of all interactions with other atoms in the neighborhood and is obtained as the derivative of an effective many-body potential. Exploiting the pseudopotential approach, in obtaining the appropriate potentials may be very fruitful in the future. In the molecular dynamics example considered here, the conventional sum-of-pairwise-interatomic-potentials (SPP) approximation is used with the potentials derived either from experimental spectroscopic data or from Hartree-Fock calculations. The problem is the collisional de-excitation of vibrationally excited molecular hydrogen at an Fe surface. The calculations have been carried out for an initial vibrotational state v = 8, J = 1 and a translational temperature corresponding to a gas temperature of 500°K. Different angles of approach and different initial random impact points on the surface have been selected. For any given collision with the wall, the molecule may pick up or lose vibrotatonal and translational energy.
Download or read book Dielectric Relaxation and Dynamics of Polar Molecules written by Vladimir I. Ga?duk and published by World Scientific. This book was released on 1999 with total page 664 pages. Available in PDF, EPUB and Kindle. Book excerpt: The topics covered in this book provide a qualitative and sometimes quantitative classic description of the wide-band 0-THz dielectric spectra of polar liquids, molecular libration-rotation (which is the reason for dielectric loss and absorption of electromagnetic waves), simple molecular models differing by the intermolecular-potential profiles, and present a comparison between the theoretical and experimental dependencies and derivation of the main results. A new feature is the application of a number of analytical models to different substances, including strongly absorbing nonassociating liquids, liquid water, water bound by macromolecules, and gas-like liquids. The presentation of the theory in this book is also new. It is based on the dynamic method in which the Brownian reorientations are considered implicitly, without direct solution of stochastic equations. This approach simplifies the theory. Senior students and experimentalists will find many of the results valuable.
Download or read book Molecular Dynamics written by Perla Balbuena and published by Elsevier. This book was released on 1999-04-22 with total page 971 pages. Available in PDF, EPUB and Kindle. Book excerpt: The latest developments in quantum and classical molecular dynamics, related techniques, and their applications to several fields of science and engineering. Molecular simulations include a broad range of methodologies such as Monte Carlo, Brownian dynamics, lattice dynamics, and molecular dynamics (MD). Features of this book: • Presents advances in methodologies, introduces quantum methods and lists new techniques for classical MD • Deals with complex systems: biomolecules, aqueous solutions, ice and clathrates, liquid crystals, polymers • Provides chemical reactions, interfaces, catalysis, surface phenomena and solids Although the book is not formally divided into methods and applications, the chapters are arranged starting with those that discuss new algorithms, methods and techniques, followed by several important applications.
Download or read book Polymer Dynamics and Relaxation written by Richard Boyd and published by Cambridge University Press. This book was released on 2007-09-13 with total page 369 pages. Available in PDF, EPUB and Kindle. Book excerpt: Polymers exhibit a range of physical characteristics, from rubber-like elasticity to the glassy state. These particular properties are controlled at the molecular level by the mobility of the structural constituents. Remarkable changes in mobility can be witnessed with temperature, over narrow, well defined regions, termed relaxation processes. This is an important, unique phenomenon controlling polymer transition behaviour and is described here at an introductory level. The important types of relaxation processes from amorphous to crystalline polymers and polymeric miscible blends are covered, in conjunction with the broad spectrum of experimental methods used to study them. In-depth discussion of molecular level interpretation, including atomistic level computer simulations and applications to molecular mechanism elucidation, are discussed. The result is a self-contained approach to polymeric interpretation suitable for researchers in materials science, physics and chemistry interested in the relaxation processes of polymeric systems.
Download or read book Molecular Dynamics And Relaxation Process written by N P Singh and published by . This book was released on 1999 with total page 270 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Download or read book Nuclear Magnetic Relaxation and Molecular Dynamics written by Rainer Kimmich and published by Royal Society of Chemistry. This book was released on 2024-06-05 with total page 253 pages. Available in PDF, EPUB and Kindle. Book excerpt: Interested in analysing complex systems? Have you considered nuclear magnetic relaxation studies to derive sound conclusions? Here’s how. Nuclear Magnetic Resonance (NMR) relaxation techniques form a family of powerful tools to study and characterize liquid, solid or semi-solid materials and systems. They provide access to details directly and in wide variable ranges. This book outlines the unparalleled potential of NMR relaxation experiments to elucidate molecular dynamics. The key concepts discussed are correlation functions and spectral densities of the thermal fluctuations of spin interactions. For users working in technology, chemical engineering, materials science, biomedicine, food science, geophysics and physical chemistry, the text explores the principles, theoretical background and descriptions of typical applications. As an essential part of relaxation data, the focus is on the statistical features of molecular dynamics. The aim is to assist the reader to acquire meaningful nuclear magnetic relaxation data sets and develop appropriate statistical models as a basis for their interpretation. This unique text is targeted to anyone performing or interested in NMR relaxation experiments from undergraduates to academics and those in industry.
Download or read book Polariton Chemistry written by Joel Yuen-Zhou and published by . This book was released on 2023-05-09 with total page 452 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book provides a pedagogical introduction to the emerging field of Polariton Chemistry, where optical cavities are utilized to control the physicochemical properties and dynamics of molecular systems. Given the early stages of this interdisciplinary research area, it is important to provide a common language and starting point for interested researchers across Chemistry, Physics, and Engineering This edited compendium fills a void given that there is currently no analogue in the current literature. Topics covered include Single-Molecule Strong Light-Matter Coupling; Collective Strong Light-Matter Coupling; and Ultrastrong Light-Matter Coupling
Download or read book Structure Fluctuation and Relaxation in Solutions written by H. Nomura and published by Elsevier. This book was released on 1995-12-20 with total page 469 pages. Available in PDF, EPUB and Kindle. Book excerpt: The results of a special research project carried out for "Molecular Approaches to Non-equilibrium Process in Solution" were presented during The 42nd Yamada Conference on "Structure, Fluctuation and Relaxation in Solution" which was held from 11-15 December, 1994. The following topics were discussed at the conference: 1. Solvation Dynamics 2. Relaxation, Fluctuation and Reaction Dynamics 3. Dynamic Structure and Reaction Mechanisms in Solutions. These topics were the main concern of this conference.
Download or read book Dielectric Relaxation And Dynamics Of Polar Molecules written by Myron W Evans and published by World Scientific. This book was released on 1999-04-29 with total page 658 pages. Available in PDF, EPUB and Kindle. Book excerpt: The topics covered in this book provide a qualitative and sometimes quantitative classic description of the wide-band 0-THz dielectric spectra of polar liquids, molecular libration-rotation (which is the reason for dielectric loss and absorption of electromagnetic waves), simple molecular models differing by the intermolecular-potential profiles, and present a comparison between the theoretical and experimental dependencies and derivation of the main results. A new feature is the application of a number of analytical models to different substances, including strongly absorbing nonassociating liquids, liquid water, water bound by macromolecules, and gas-like liquids. The presentation of the theory in this book is also new. It is based on the dynamic method in which the Brownian reorientations are considered implicitly, without direct solution of stochastic equations. This approach simplifies the theory. Senior students and experimentalists will find many of the results valuable.
Download or read book Charge and Energy Transfer Dynamics in Molecular Systems written by Volkhard May and published by John Wiley & Sons. This book was released on 2011-04-27 with total page 600 pages. Available in PDF, EPUB and Kindle. Book excerpt: This 3rd edition has been expanded and updated to account for recent developments, while new illustrative examples as well as an enlarged reference list have also been added. It naturally retains the successful concept of its predecessors in presenting a unified perspective on molecular charge and energy transfer processes, thus bridging the regimes of coherent and dissipative dynamics, and establishing a connection between classic rate theories and modern treatments of ultrafast phenomena. Among the new topics are: - Time-dependent density functional theory - Heterogeneous electron transfer, e.g. between molecules and metal or semiconductor surfaces - Current flows through a single molecule. While serving as an introduction for graduate students and researchers, this is equally must-have reading for theoreticians and experimentalists, as well as an aid to interpreting experimental data and accessing the original literature.
Download or read book Orientational Relaxation in Systems of Tetrahedral Molecules written by Godfried M. van Waveren and published by . This book was released on 1989 with total page 120 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Download or read book Structure and Dynamics of Molecular Systems written by R. Daudel and published by Springer Science & Business Media. This book was released on 2012-12-06 with total page 278 pages. Available in PDF, EPUB and Kindle. Book excerpt: This volume is the first of a set of two which contain the invited lectures given at the international seminar of the same title held at the Centre de Mecanique Ondulatoire Appliquee du Centre National de la Recherche Scientifique in Paris (France) from October 1983 to May 1985. They are intended to provide a survey of topics of current interest relative to the structure and the dynamics of molecular systems. The papers have been selected on the basis of their relevance to the following four topics: i) molecular conformations and transformations; ii) molecular relaxation and motion; iii) charge, spin and momentum distributions in molecular solids; iv) collective phenomena in condensed matter. The first volume deals f)1ostly with the first two topics, the second volume mostly with the last two. Each volume consists of about fifteen self contained, reference contributions covering recent achievements in active branches of molecular physics and physical chemistry. The first four papers of the present volume deal with theoretical aspects of structure and reactivity problems, with particular attention being paid to topology considerations, which have joined symmetry con siderations as an important tool in approaching chemistry problems. The treatment of nuclear probability density distributions is performed on a model basis for a simple system, even though it has come to the attention of theoreticians through experimental results for complex systems.
Download or read book Scientific and Technical Aerospace Reports written by and published by . This book was released on 1985 with total page 984 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Download or read book Relaxation Dynamics in Molecular Glass formers with Systematic Structure Modifications written by and published by . This book was released on 2014 with total page 622 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Download or read book NBS Special Publication written by and published by . This book was released on 1968 with total page 800 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Download or read book Chemical Dynamics in Condensed Phases written by Abraham Nitzan and published by Oxford University Press. This book was released on 2006-04-06 with total page 742 pages. Available in PDF, EPUB and Kindle. Book excerpt: Graduate level textbook presenting some of the most fundamental processes that underlie physical, chemical and biological phenomena in complex condensed phase systems. Includes in-depth descriptions of relevant methodologies, and provides ample introductory material for readers of different backgrounds.
Download or read book Molecular Dynamics of Glass Forming Systems written by George Floudas and published by Springer Science & Business Media. This book was released on 2010-11-25 with total page 183 pages. Available in PDF, EPUB and Kindle. Book excerpt: Pressure is one of the essential thermodynamic variables that, due to some former experimental difficulties, was long known as the “forgotten variable.” But this has changed over the last decade. This book includes the most essential first experiments from the 1960's and reviews the progress made in understanding glass formation with the application of pressure in the last ten years. The systems include amorphous polymers and glass-forming liquids, polypeptides and polymer blends. The thermodynamics of these systems, the relation of the structural relaxation to the chemical specificity, and their present and future potential applications are discussed in detail. The book provides (a) an overview of systems exhibiting glassy behavior in relation to their molecular structure and provides readers with the current state of knowledge on the liquid-to-glass transformation, (b) emphasizes the relation between thermodynamic state and dynamic response and (c) shows that the information on the pressure effects on dynamics can be employed in the design of materials for particular applications. It is meant to serve as an advanced introductory book for scientists and graduate students working or planning to work with dynamics. Several scientific papers dealing with the effects of pressure on dynamics have appeared in leading journals in the fields of physics in the last ten years. The book provides researchers and students new to the field with an overview of the knowledge that has been gained in a coherent and comprehensive way.
