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Structural And Vibrational Dynamics Of Molecular Solids Under Variable Temperature And Pressure
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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 Vibrational Dynamics Of Molecules by : Joel M Bowman
Download or read book Vibrational Dynamics Of Molecules written by Joel M Bowman and published by World Scientific. This book was released on 2022-06-14 with total page 603 pages. Available in PDF, EPUB and Kindle. Book excerpt: Vibrational Dynamics of Molecules represents the definitive concise text on the cutting-edge field of vibrational molecular chemistry. The chapter contributors are a Who's Who of world leaders in the field. The editor, Joel Bowman, is widely considered as one of the founding fathers of theoretical reaction dynamics. The included topics span the field, from fundamental theory such as collocation methods and vibrational CI methods, to interesting applications such as astrochemistry, supramolecular systems and virtual computational spectroscopy. This is a useful reference for theoretical chemists, spectroscopists, physicists, undergraduate and graduate students, lecturers and software developers.
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 584 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Book Synopsis Theoretical Studies of Electronic, Vibrational, and Structural Properties of Solids Under Pressure by : Steven Paul Lewis
Download or read book Theoretical Studies of Electronic, Vibrational, and Structural Properties of Solids Under Pressure written by Steven Paul Lewis and published by . This book was released on 1993 with total page 258 pages. Available in PDF, EPUB and Kindle. Book excerpt: This dissertation describes first-principles quantum mechanical investigations of several realistic solid-state systems. The main goal of this research has been to understand and predict the electronic, vibrational, and structural properties of materials under pressure. Microscopic information on these properties is obtained within local density functional theory using ab initio pseudopotentials. This work focuses on three categories of materials: (1) Part I deals with the high-pressure behavior of elemental systems from group IV of the Periodic Table. The pressure-dependences of Raman-active phonon modes of high-pressure, metallic phases of silicon, germanium, and tin are studied within the frozen-phonon approximation. In addition, the structural properties of a recently discovered orthorhombic phase of silicon are calculated. The aim of these two investigations is to understand and explain recent experimental results. A third investigation predicts the existence of an orthorhombic, high-pressure phase of germanium. (2) Part II focuses on group V of the Periodic Table. The electronic and vibrational properties of elemental arsenic are studied with the aim of understanding the measured pressure-dependences of the superconducting transition temperature and the normal-state resistance. In addition, several candidate atomic phases of solid nitrogen are studied to determine their structural-stability and electronic properties. (3) Finally, Part III considers the effect of varying the stoichiometry in compound systems. In particular, model calculations are performed to explore the Ga-As system with the goal of motivating experimental studies. The electronic properties of several model Ga-As systems with varying stoichiometry are studied.
Book Synopsis Thermodynamic Properties of Solids by : S. L. Chaplot
Download or read book Thermodynamic Properties of Solids written by S. L. Chaplot and published by John Wiley & Sons. This book was released on 2010-02-19 with total page 342 pages. Available in PDF, EPUB and Kindle. Book excerpt: Recent years have seen a growing interest in the field of thermodynamic properties of solids due to the development of advanced experimental and modeling tools. Predicting structural phase transitions and thermodynamic properties find important applications in condensed matter and materials science research, as well as in interdisciplinary research involving geophysics and Earth Sciences. The present edited book, with contributions from leading researchers around the world, is aimed to meet the need of academic and industrial researchers, graduate students and non-specialists working in these fields. The book covers various experimental and theoretical techniques relevant to the subject.
Book Synopsis Molecular Dynamics of Glass-Forming Systems by : George Floudas
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.
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 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 Scientific and Technical Aerospace Reports by :
Download or read book Scientific and Technical Aerospace Reports written by and published by . This book was released on 1995 with total page 456 pages. Available in PDF, EPUB and Kindle. Book excerpt: Lists citations with abstracts for aerospace related reports obtained from world wide sources and announces documents that have recently been entered into the NASA Scientific and Technical Information Database.
Book Synopsis A Computational Analysis of the Vibrational Absorption of Molecular Solids in the Teraherz Range by : Daniele Tomerini
Download or read book A Computational Analysis of the Vibrational Absorption of Molecular Solids in the Teraherz Range written by Daniele Tomerini and published by . This book was released on 2012 with total page pages. Available in PDF, EPUB and Kindle. Book excerpt: In this thesis, we deal with the application of transmission terahertz spectroscopy as an analysis tool for the study of molecular solids, in particular organic crystals of pharmaceutical interest. Most of the work has been performed using two computational packages aimed at the interpretation of the spectra, one based on molecular forcefields (DMACRYS), the other on solid state density functional theory (CASTEP). We compare low temperature determinations of several molecular organic crystals to calculated spectra, and attempt to assign calculated modes of vibrations to absorption peaks, based on the similarity in frequency between the measured and calculated peaks. One of the main aims of this work is to establish the limits of our forcefield approach, which is based on the approximation that the intramolecular degrees of freedom can be neglected. We analyse the normal modes of vibration calculated with CASTEP, evaluating the amount of rigid molecule rotational and translational contribution to each eigenvector as a function of frequency, in order to validate our forcefield approach. We also compare the two sets of eigenvectors from the DMACRYS and CASTEP calculations to assess the similarity between the two approaches. We perform the same eigenvectors analysis on several hydrate systems in order to understand the role of water in the lattice dynamics of crystalline hydrates. We attempt a classification of the eigenvectors based on the strength of the forces involved in the molecular vibrations and based on the amount of the water contribution to each normal mode. A set of isostructural crystals is analysed in order to understand the effect that small variations (in the molecular formula and in the unit cell arrangement) have on the measured and calculated absorption spectra of a crystal. Finally, we discuss the use and development of computational methods that allow us to have a more realistic description of the molecular electrostatic in DMACRYS.
Book Synopsis Molecular Dynamical Studies of the Properties of Solids Under Pressure by : D. H. Tsai
Download or read book Molecular Dynamical Studies of the Properties of Solids Under Pressure written by D. H. Tsai and published by . This book was released on 1975 with total page 8 pages. Available in PDF, EPUB and Kindle. Book excerpt: The long-range objective of this project is to develop and apply the method of molecular dynamics to the study of the thermodynamic and transport properties of solids under high-pressure, high-temperature conditions, such as those encountered in the shock compression of a solid or in the detonation of a reacting material. The main objective of the past year was to study the transport of thermal energy in a solid under steady and pulsed heating. The purpose is to compare the molecular dynamical results with existing results so as to obtain a critical evaluation of the basic molecular dynamical method. In addition, the phenomenon of second sound observed in our earlier calculations of the shock compression of a solid might be understood.
Book Synopsis Molecular Dynamics and Structure of Solids by : R. S. Carter
Download or read book Molecular Dynamics and Structure of Solids written by R. S. Carter and published by . This book was released on 2005 with total page 588 pages. Available in PDF, EPUB and Kindle. Book excerpt: This volume is based on material presented at the Second Materials Research Symposium of the National Bureau of Standards, held October 16-19, 1967. It provides a review of the application of spectroscopic and diffraction techniques to the study of the structure and dynamics of molecular solids. Invited papers on the theory and practice of the major experimental methods, including neutron and x-ray diffraction, neutron inelastic scattering, infrared and Raman spectroscopy and nuclear magnetic resonance, serve as a background for the more detailed presentation and discussion of results which follows. The topics covered in a series of invited and contributed papers include the lattice dynamics of molecular crystals, the spectroscopy and crystal structure of organic and inorganic solids and the dynamics of polymers.
Book Synopsis Modern Methods of Crystal Structure Prediction by : Artem R. Oganov
Download or read book Modern Methods of Crystal Structure Prediction written by Artem R. Oganov and published by John Wiley & Sons. This book was released on 2011-08-04 with total page 378 pages. Available in PDF, EPUB and Kindle. Book excerpt: Gathering leading specialists in the field of structure prediction, this book provides a unique view of this complex and rapidly developing field, reflecting the numerous viewpoints of the different authors. A summary of the major achievements over the last few years and of the challenges still remaining makes this monograph very timely.
Book Synopsis Properties of Molecular Solids and Fluids at High Pressure and Temperatures by :
Download or read book Properties of Molecular Solids and Fluids at High Pressure and Temperatures written by and published by . This book was released on 1992 with total page 15 pages. Available in PDF, EPUB and Kindle. Book excerpt: This renewal request for DOE grant DE-FG02-86ER45238, is dedicated to providing a complete thermodynamic profile of solids fluids, and fluid mixtures, over a wide range of temperatures and pressures. We are partially motivated by technological interest in detonation, combustion, superhard high pressure materials, and high temperature superconductors, which are important components of interest of various DOE laboratories. Our work on fluids and solids, composed of simple molecules, involves the determination of structures, phase transitions, pressure-volume relations, phonon, vibron, and libron modes of excitation, sound velocities, specific heats, thermal expansion, virial coefficients, sublimation energies, and orientational translational, and magnetic correlations. We hope that the study of these systems under extreme thermodynamic conditions will lead to exotic new materials of value, as well as enhanced fundamental understanding.
Book Synopsis Properties of Molecular Solids and Fluids at High Pressure and Temperature by :
Download or read book Properties of Molecular Solids and Fluids at High Pressure and Temperature written by and published by . This book was released on 1994 with total page pages. Available in PDF, EPUB and Kindle. Book excerpt:
Book Synopsis Properties of Molecular Solids and Fluids at High Pressure and Temperature. Final Report, March 1, 1986--October 31, 1993 by :
Download or read book Properties of Molecular Solids and Fluids at High Pressure and Temperature. Final Report, March 1, 1986--October 31, 1993 written by and published by . This book was released on 1994 with total page 7 pages. Available in PDF, EPUB and Kindle. Book excerpt: The main thrust of this work was directed to the task of determining the thermodynamic behavior of condensed solids and fluids containing simple molecules. Properties calculated include specific heats, equations of state, compressibilities, sound velocities, virial coefficients, viscosities, and thermal expansion. In addition, details of the structural, orientational, and magnetic phase transitions were determined. Dynamical quantities calculated include the lattice, libron, and vibron mode frequencies at various pressures and temperatures. Also, we developed new techniques required to meet our objectives. One was a method for accurately calculating the Gibbs free energy of various phases. Another is the multiple-histogram Monte Carlo which can dramatically reduce computing time and can provide a continuous map of thermodynamic averages over a range of some thermodynamical variable.
Book Synopsis Structure, Dynamics, and Properties of Silicate Melts by : Jonathan F. Stebbins
Download or read book Structure, Dynamics, and Properties of Silicate Melts written by Jonathan F. Stebbins and published by Walter de Gruyter GmbH & Co KG. This book was released on 2018-12-17 with total page 632 pages. Available in PDF, EPUB and Kindle. Book excerpt: Volume 32 of Reviews in Mineralogy introduces the basic concepts of melt physics and relaxation theory as applied to silicate melts, then to describe the current state of experimental and computer simulation techniques for exploring the detailed atomic structure and dynamic processes which occur at high temperature, and finally to consider the relationships between melt structure, thermodynamic properties and rheology within these liquids. These fundamental relations serve to bridge the extrapolation from often highly simplified melt compositions studied in the laboratory to the multicomponent systems found in nature. This volume focuses on the properties of simple model silicate systems, which are usually volatile-free. The behavior of natural magmas has been summarized in a previous Short Course volume (Nicholls and Russell, editors, 1990: Reviews in Mineralogy, Vol. 24), and the effect of volatiles on magmatic properties in yet another (Carroll and Holloway, editors, 1994: Vol. 30). The Mineralogical Society of America sponsored a short course for which this was the text at Stanford University December 9 and 10, 1995, preceding the Fall Meeting of the American Geophysical Union and MSA in San Fransisco, with about 100 professionals and graduate students in attendance.
