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Understanding The Dynamics Of Molecular Solids
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Book Synopsis Understanding the Dynamics of Molecular Solids by :
Download or read book Understanding the Dynamics of Molecular Solids written by and published by . This book was released on 2004 with total page pages. Available in PDF, EPUB and Kindle. Book excerpt: Superconductors, single-molecule magnets, and spin-ladders materials are at the center of interest in condensed matter science. All of these materials have incredibly important potential applications and their exploration is the key to the future technologies. We carried out various measurements on representative compounds of each group of interest. The main tool for all these projects was optical spectroscopy, varied in each case to apply magnetic field or change temperature. In our magneto-optical measurements of K-(ET)2Cu[N(CN)2]Br and K-(ET)2Cu[N(CN)2]C1, we sought to understand correlations between intramolecular vibrations and superconductivity. We found several totally symmetric intramolecular modes that change significantly at the field-induced superconducting to normal state transition. In our polarized vibrational and electronic spectra of [(C6H15N3)6Fe([mu]3-O)2([mu]2-OH)12]Br--(H2O)Br. H2O, we aimed to understand the charge excitations and benchmark electronic structure calculations. We found excellent agreement with theoretical work. And finally, in our low temperature measurements of (DT-TTF)2Au(mnt)2, we sought to understand phase transitions and investigate the possibility that this material may be a spin-ladder. We identified and characterized two low temperature magnetoelastic and structural transitions. The overall goal of entire work was to understand mechanisms that drive complicated and challenging physical phenomena.
Book Synopsis Organic Molecular Solids by : Markus Schwoerer
Download or read book Organic Molecular Solids written by Markus Schwoerer and published by John Wiley & Sons. This book was released on 2008-09-26 with total page 438 pages. Available in PDF, EPUB and Kindle. Book excerpt: This is the first comprehensive textbook on the physical aspects of organic solids. All phenomena which are necessary in order to understand modern technical applications are being dealt with in a way which makes the concepts of the topics accessible for students. The chapters - from the basics, production and characterization of organic solids and layers to organic semiconductors, superconductors and opto-electronical applications - have been arranged in a logical and well thought-out order.
Book Synopsis Structure and Dynamics of Molecular Systems by : R. Daudel
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.
Book Synopsis Molecular Dynamics and Structure of Solids (Classic Reprint) by : R. S. Carter
Download or read book Molecular Dynamics and Structure of Solids (Classic Reprint) written by R. S. Carter and published by Forgotten Books. This book was released on 2017-10-27 with total page 586 pages. Available in PDF, EPUB and Kindle. Book excerpt: Excerpt from Molecular Dynamics and Structure of Solids The Structure of Several Uranyl Nitrate Compounds as Determined by Neutron Diffraction M. H. Mueller and N. Kent dalley. About the Publisher Forgotten Books publishes hundreds of thousands of rare and classic books. Find more at www.forgottenbooks.com This book is a reproduction of an important historical work. Forgotten Books uses state-of-the-art technology to digitally reconstruct the work, preserving the original format whilst repairing imperfections present in the aged copy. In rare cases, an imperfection in the original, such as a blemish or missing page, may be replicated in our edition. We do, however, repair the vast majority of imperfections successfully; any imperfections that remain are intentionally left to preserve the state of such historical works.
Book Synopsis Lattice Dynamics of Molecular Solids by : Hamid Ardabili Rafizadeh
Download or read book Lattice Dynamics of Molecular Solids written by Hamid Ardabili Rafizadeh and published by . This book was released on 1970 with total page 380 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Book Synopsis Dynamics of Energy States in Molecular Solids by : Paras Nath Prasad
Download or read book Dynamics of Energy States in Molecular Solids written by Paras Nath Prasad and published by . This book was released on 1971 with total page 264 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Book Synopsis Molecular Dynamics and Structure of Solids by : Robert Sague Carter
Download or read book Molecular Dynamics and Structure of Solids written by Robert Sague Carter and published by . This book was released on 1969 with total page 594 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Book Synopsis Understanding Molecular Simulation by : Daan Frenkel
Download or read book Understanding Molecular Simulation written by Daan Frenkel and published by Elsevier. This book was released on 2001-10-19 with total page 661 pages. Available in PDF, EPUB and Kindle. Book excerpt: Understanding Molecular Simulation: From Algorithms to Applications explains the physics behind the "recipes" of molecular simulation for materials science. Computer simulators are continuously confronted with questions concerning the choice of a particular technique for a given application. A wide variety of tools exist, so the choice of technique requires a good understanding of the basic principles. More importantly, such understanding may greatly improve the efficiency of a simulation program. The implementation of simulation methods is illustrated in pseudocodes and their practical use in the case studies used in the text. Since the first edition only five years ago, the simulation world has changed significantly -- current techniques have matured and new ones have appeared. This new edition deals with these new developments; in particular, there are sections on: Transition path sampling and diffusive barrier crossing to simulaterare events Dissipative particle dynamic as a course-grained simulation technique Novel schemes to compute the long-ranged forces Hamiltonian and non-Hamiltonian dynamics in the context constant-temperature and constant-pressure molecular dynamics simulations Multiple-time step algorithms as an alternative for constraints Defects in solids The pruned-enriched Rosenbluth sampling, recoil-growth, and concerted rotations for complex molecules Parallel tempering for glassy Hamiltonians Examples are included that highlight current applications and the codes of case studies are available on the World Wide Web. Several new examples have been added since the first edition to illustrate recent applications. Questions are included in this new edition. No prior knowledge of computer simulation is assumed.
Book Synopsis Theoretical Aspects and Computer Modeling of the Molecular Solid State by : Angelo Gavezzotti
Download or read book Theoretical Aspects and Computer Modeling of the Molecular Solid State written by Angelo Gavezzotti and published by John Wiley & Sons. This book was released on 1997-03-06 with total page 256 pages. Available in PDF, EPUB and Kindle. Book excerpt: The theoretical aspects of crystal packing, the study of the nature and magnitude of the forces that hold molecules together in organic crystals, and of the most favourable arrangements of molecules in crystals are dealt with in this book. After an introductory chapter on the definition and relevance of symmetry in crystal packing, a chapter deals with the physical foundations of weak intermolecular forces and with their simulation by quantum chemical methods. Subsequently, the relationships between crystal structure and crystal thermodynamics are described using empirical intermolecular potentials to bridge the gap by computer modelling.
Book Synopsis Structural and Vibrational Dynamics of Molecular Solids Under Variable Temperature and Pressure by : Bohdan Hindulak Schatschneider
Download or read book Structural and Vibrational Dynamics of Molecular Solids Under Variable Temperature and Pressure written by Bohdan Hindulak Schatschneider and published by . This book was released on 2008 with total page 640 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Book Synopsis Guest-molecule Dynamics and Conductivity Effects in Carbon-based Molecular Solids by : Efstratia Mitsari
Download or read book Guest-molecule Dynamics and Conductivity Effects in Carbon-based Molecular Solids written by Efstratia Mitsari and published by . This book was released on 2016 with total page 243 pages. Available in PDF, EPUB and Kindle. Book excerpt: Disordered systems are abundant in everyday life and so their study is of importance from a scientific and a technological point of view. The most common non-crystalline solid phases are structural glasses (e.g. window glass), in which both translational and orientational degrees of freedom are disordered. While at low temperature (in the glass state) the disorder is static, at higher temperature a viscous state is reached, where the disorder is dynamic (as in a liquid). Other systems exist, namely molecular solids, which display different types of disorder (either static or dynamic depending on temperature) due to the larger variety of microscopic degrees of freedom compared to atomic solids(ch. 1). For instance, molecular solids display phases in which the molecules' average centers of mass occupy lattice positions while their orientations are disordered (orientationally disordered phases). Such phases are usually formed by small molecules or molecules with a globular shape like the carbon-only fullerene molecule (C60). Molecular solids display low electrical conductivities due to localization of valence electrons on single molecules, so that electron hopping is the main charge transport mechanism. The type of disorder, and whether it is static or dynamic, are both factors that have an important impact on the conductivity. This thesis is an experimental study of the dynamic disorder and conduction properties of molecular solids, focusing in particular on hydrated molecular materials and on fullerene systems. The experimental technique of choice, which allows studying simultaneously molecular dynamics and electrical conductivity, is broadband dielectric spectroscopy (ch. 2 and 3). Studying water inside organic systems is of great importance in several contexts, ranging from the study of food texture and the stability of biotechnology products and pharmaceuticals to the investigation of macromolecular function in biochemical systems for which hydration water plays a preeminent role. Fullerene solids are relatively simple systems to study the impact of water and in general of heterogeneous species inside an organic matrix. Hydrophilic or hygroscopic fullerene derivatives can be obtained by functionalization with oxygen or hydroxyl groups, as in the case of the fullerenol molecule (ch. 5). We show in this thesis that water molecules not only display interesting orientational dynamics, but they also contribute to the enhancement of the conductivity due to proton hopping through surface hydration layers. These phenomena are not specific to functionalized fullerenes (ch. 5) but also to other organic materials, as we show for the case of an organic dye of the rhodamine family (ch. 4). As for the dynamics of the fullerene molecules themselves, it is well known that the solid phase of pure C60 exhibits order-disorder orientational transition. We show that a derivative of C60 functionalized with oxygen-containing groups also displays several orientational transitions,reminescent of that of solid C60 (ch. 6). Finally, we analyze the structural and dynamic orientational disorder in a co-crystal of C60 with a small ethane derivative (C60:(1,1,2)-trichloroethane (ch. 7). We are able to observe two distinct orientational dynamics of the ethane molecules. To the best of our knowledge, ours is the first-ever report of the relaxation dynamics of guest molecules intercalated inside C60. Considering the very broad variety of (partially) disordered structures that can be obtained in binary systems containing fullerene molecules, these solids may represent model systems to investigate the impact of disorder and of the interaction geometry on the molecular dynamics of heterogeneous systems. The results of this thesis represent a first step in the direction of extending the current experimental knowledge of disordered solid phases to more complex systems of relevance in organic organic chemistry and biology, or with possible commercial applications.
Book Synopsis Vibrations in Solids and Surfaces by : Dirk Jon Kleinhesselink
Download or read book Vibrations in Solids and Surfaces written by Dirk Jon Kleinhesselink and published by . This book was released on 1989 with total page 440 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Book Synopsis Molecular Dynamics and Structure of Solids by :
Download or read book Molecular Dynamics and Structure of Solids written by and published by . This book was released on 1969 with total page pages. Available in PDF, EPUB and Kindle. Book excerpt:
Book Synopsis Molecular Dynamics Simulations of Energetic Particle Bombardment of Molecular Solids by : Kathleen Elizabeth Ryan
Download or read book Molecular Dynamics Simulations of Energetic Particle Bombardment of Molecular Solids written by Kathleen Elizabeth Ryan and published by . This book was released on 2009 with total page pages. Available in PDF, EPUB and Kindle. Book excerpt: Molecular dynamics (MD) simulations are performed to elucidate the physics surrounding secondary ion mass spectrometry (SIMS). During SIMS, an energetic projectile is bombarded against a surface, and material is lifted off the surface and analyzed. MD simulations provide a mesoscopic view of this process in order to gather a better understanding of the underlying physics. Significant work has already been performed to explore the effects of atomic and cluster projectiles, cluster sizes at low energies, and polymer chain length on the resulting ejection dynamics. This thesis has three objectives. The first is to redefine the best conceptual model for understanding cluster bombardment. We propose a model which likens cluster projectiles to a single large particle moving through a solid. The energy decay of cluster projectiles during the bombardment process is shown to follow a friction equation at short times. In addition, the projectile motion, energy deposition, and reaction dynamics are compared between a cluster projectile and single large bead to examine the accuracy of this model. Secondly, the optimal experimental parameters for maximizing ejection yield while reducing sample damage are investigated. The effect of incident angle and cluster projectile size is examined for multiple cluster types including a series of fullerenes, Au3, benzene, and naphthalene. The results are compared with experimental data to determine which parameters contribute to the greatest quality of data. Lastly, the reaction dynamics of a dissociative water sample following C60 and Au3 bombardment is modeled. The sample is able to dissociate into OH-, H+, and O2- ions, which has a very high activation energy. Therefore, we use this sample as an indicator of where a broad range of reactions can occur for molecular sample. The results aim as garnering a better understanding of the bombardment process for both theorists and experimentalists in the SIMS. In addition, experimentalists should be able to use this information to optimize the experimental parameters in order to maximize the quality of data obtained with SIMS.
Book Synopsis Rotational Dynamics in Molecular Solids by : Malcolm Paul Roberts
Download or read book Rotational Dynamics in Molecular Solids written by Malcolm Paul Roberts and published by . This book was released on 1987 with total page 318 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Book Synopsis Molecular dynamics simulation of energy transport in molecular solids by : Tai-Guang Wei
Download or read book Molecular dynamics simulation of energy transport in molecular solids written by Tai-Guang Wei and published by . This book was released on 1992 with total page 358 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Book Synopsis Lattice Dynamics of Molecular Crystals by : S Califano
Download or read book Lattice Dynamics of Molecular Crystals written by S Califano and published by . This book was released on 1981-09-01 with total page 324 pages. Available in PDF, EPUB and Kindle. Book excerpt:
