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Reactive and Flexible Molecules in Liquids

Reactive and Flexible Molecules in Liquids
Author: Th. Dorfmüller
Publisher: Springer Science & Business Media
Total Pages: 459
Release: 2012-12-06
Genre: Science
ISBN: 9400910436

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The observable phenomena in liquids ",hich distinguishes this state of matter from other types of condensed matter can be mainly assigned to a) the configurational disorder and b) the random motion of molecules. Both, the static and the dynamic aspect of randomness are typical for the liquid state and serve as a useful guideline in the attempts to theoretically understand this state. These two basic features, however, introduce in liquid state theory a number of apparently unsurmountable technical and conceptual problems so that progress in the last decades has only been made by small steps. In order not to complicate the situation even more, the tacit assumption was made that we could neglect internal motions of the molecules and that the molecular interactions which had to be taken into account are as simple as possible. We thus became accustomed to visualize molecules in the liquid as a dense assembly of classical rigid particles interacting with a potential which basically is represented by a Lennard-Jones type relation. In the last decade, it has become obvious that with these restrictions we dis regard many interesting effects in those liquids which are the most important ones. We thus see a serious gap developing between the refinements of liquid state theory and the exciting experiments being carried out in many laboratories.


Molecular Liquids: New Perspectives in Physics and Chemistry

Molecular Liquids: New Perspectives in Physics and Chemistry
Author: José Teixeira
Publisher: Springer Science & Business Media
Total Pages: 570
Release: 2012-12-06
Genre: Science
ISBN: 9401128324

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In its combination of an advanced teaching standpoint with an emphasis on new perspectives and recent advances in the study of liquids formed by simple molecules, Molecular Liquids: New Perspectives in Physics and Chemistry provides a clear, understandable guide through the complexities of the subject. A wide range of topics is covered in the areas of intermolecular forces, statistical mechanics, the microscopic dynamics of simple liquids, thermodynamics of solutions, nonequilibrium molecular dynamics, molecular models for transport and relaxation in fluids, liquid simulations, statistical band shape theories, conformational studies, fast-exchange dynamics, and hydrogen bonding. The experimental techniques covered include: neutron scattering, X-ray diffraction, IR, Raman, NMR, quasielastic neutron scattering, and high-precision, time-resolved coherent Raman spectroscopy.


Chemical Reactivity in Liquids

Chemical Reactivity in Liquids
Author: Michael Moreau
Publisher: Springer Science & Business Media
Total Pages: 617
Release: 2012-12-06
Genre: Science
ISBN: 1461310237

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Understanding chemical reactivity has been the permanent concern of chemists from time immemorial. If we were able to understand it and express it quantitatively there would practically remain no unsolved mystery, and reactions would be fully predictable, with their products and rates and even side reactions. The beautiful developments of thermodynamics through the 19th century supplied us with the knowledge of the way a reactions progresses, and the statistical view initiated by Gibbs has progressively led to an unders tanding closer to the microscopic phenomena. But is was always evident to all that these advances still left our understanding of chemical reactivity far behind our empirical knowledge of the chemical reaction in its practically infinite variety. The advances of recent years in quantum chemistry and statistical mechanics, enhanced by the present availability of powerful and fast compu ters, are very fast changing this picture, and bringing us really close to a microscopic understanding of chemical equilibria, reaction rates, etc.... This is the reason why our Society encouraged a few years ago the initiative of Professor Savo Bratos who, with a group of French colleagues, prepared an impressive study on "Reactivite chimique en phase liquide", a prospective report which was jointly published by the Societe Fran


The Molecular Dynamics of Liquid Crystals

The Molecular Dynamics of Liquid Crystals
Author: G.R. Luckhurst
Publisher: Springer Science & Business Media
Total Pages: 634
Release: 1994-04-30
Genre: Science
ISBN: 9780792328094

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Liquid-crystalline phases are now known to be formed by an ever growing range of quite diverse materials, these include those of low molecular weight as well as the novel liquid-crystalline polymers, such phases can also be induced by the addition of a solvent to amphiphilic systems leading to lyotropic liquid crystals. Irrespective of the structure of the constituent molecules these numerous liquid-cl)'Stailine phases are characterised by their long range orientational order. In addition certain phases exhibit elements of long range positional order. Our understanding, both experimental and theoretical, at the molecular level of the static behaviour of these fascinating and important materials is now well advanced. In contrast the influence of the long range order; both orientational and positional, on the molecular dynamics in liquid Cl)'Stais is less well understood. In an attempt to address this situation a NATO Advanced Study Institute devoted to liquid ctystal dynamics was held at n Ciocco, Barga, Italy in September 1989. This brought together experimentalists and theoreticians concerned with the various dynamical processes occurring in all liquid crystals. The skills of the participants was impressively wide ranging; they spanned the experimental techniques used in the study of molecular dynamics, the nature of the systems investigated and the theoretical models employed to understand the results. While much was learnt it was also recognised that much more needed to be done in order to advance our understanding of molecular dynamics in liquid Cl)'Stais.


Zeolite Microporous Solids: Synthesis, Structure, and Reactivity

Zeolite Microporous Solids: Synthesis, Structure, and Reactivity
Author: E.G. Derouane
Publisher: Springer Science & Business Media
Total Pages: 635
Release: 2012-12-06
Genre: Science
ISBN: 9401126046

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Intensive research on zeolites, during the past thirty years, has resulted in a deep understanding of their chemistry and in a true zeolite science, including synthesis, structure, chemical and physical properties, and catalysis. These studies are the basis for the development and growth of several industrial processes applying zeolites for selective sorption, separation, and catalysis. In 1983, a NATO Advanced Study Institute was organized in Alcabideche (portugal) to establish the State-of-the-Art in Zeolite Science and Technology and to contribute to a better understanding of the structural properties of zeolites, the configurational constraints they may exert, and their effects in adsorption, diffusion, and catalysis. Since then, zeolite science has witnessed an almost exponential growth in published papers and patents, dealing with both fundamentals issues and original applications. The proposal of new procedures for zeolite synthesis, the development of novel and sophisticated physical techniques for zeolite characterization, the discovery of new zeolitic and related microporous materials, progresses in quantum chemistry and molecular modeling of zeolites, and the application of zeolites as catalysts for organic reactions have prompted increasing interest among the scientific community. An important and harmonious interaction between various domains of Physics, Chemistry, and Engineering resulted therefrom.


Supercomputer Algorithms for Reactivity, Dynamics and Kinetics of Small Molecules

Supercomputer Algorithms for Reactivity, Dynamics and Kinetics of Small Molecules
Author: Antonio Laganà
Publisher: Springer Science & Business Media
Total Pages: 436
Release: 2012-12-06
Genre: Science
ISBN: 9400909454

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The need for accurate computational procedures to evaluate detailed properties of gas phase chemical reactions is evident when one considers the wealth of information provided by laser, molecular beam and fast How experiments. By stressing ordinary scalar computers to their limiting performance quantum chemistry codes can already provide sufficiently accurate estimates of the stability of several small molecules and of the reactivity of a few elementary processes. However, the accurate characterization of a reactive process, even for small systems, is so demanding in terms of computer resources to make the use of supercomputers having vector and parallel features unavoidable. Sometimes to take full advantage from these features all is needed is a restructure of those parts of the computer code which perform vector and matrix manipulations and a parallel execution of its independent tasks. More often, a deeper restructure has to be carried out. This may involve the problem of choosing a suitable computational strategy or the more radical alternative of changing the theoretical treatment. There are cases, in fact, where theoretical approaches found to be inefficient on a scalar computer exhibit their full computational strength on a supercomputer.


Reactivity in Molecular Crystals

Reactivity in Molecular Crystals
Author: Yuji Ohashi
Publisher: John Wiley & Sons
Total Pages: 360
Release: 2008-09-26
Genre: Science
ISBN: 3527616128

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Do you need to design syntheses that are * highly selective * fast * enantioselective with quantitative enantiomeric yield? This book describes in detail how best to exploit the enormous synthetic potential of solid state reactions. Written by leading experts, it provides in-depth information on * the theoretical and physico-chemical approach to solid state reactions * solid-to-solid organic reactions * stereoselective solid state photoreactions * reactivity and crystal structure An ideal companion to Dunitz and Bürgi's 'Structure Correlation', this book will be highly useful to synthetic organic chemists, stereochemists, crystallographers, and solid-state chemists


High Performance Biomaterials

High Performance Biomaterials
Author: Michael Szycher
Publisher: Routledge
Total Pages: 824
Release: 2017-11-22
Genre: Technology & Engineering
ISBN: 1351440969

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Encyclopedic presentation of the clinical applications of biomaterials from markets and advanced concepts to pharmaceutical applications and blood compatibility.