Reactive and Flexible Molecules in Liquids

Reactive and Flexible Molecules in Liquids

Author: Th. Dorfmüller

Publisher: Springer Science & Business Media

Published: 2012-12-06

Total Pages: 459

ISBN-13: 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

Published: 2012-12-06

Total Pages: 570

ISBN-13: 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.


The Molecular Dynamics of Liquid Crystals

The Molecular Dynamics of Liquid Crystals

Author: G.R. Luckhurst

Publisher: Springer Science & Business Media

Published: 1994-04-30

Total Pages: 634

ISBN-13: 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.


The Monte Carlo Method in Condensed Matter Physics

The Monte Carlo Method in Condensed Matter Physics

Author: Kurt Binder

Publisher: Springer Science & Business Media

Published: 2012-12-06

Total Pages: 406

ISBN-13: 3662028557

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The Monte Carlo method is now widely used and commonly accepted as an important and useful tool in solid state physics and related fields. It is broadly recognized that the technique of "computer simulation" is complementary to both analytical theory and experiment, and can significantly contribute to ad vancing the understanding of various scientific problems. Widespread applications of the Monte Carlo method to various fields of the statistical mechanics of condensed matter physics have already been reviewed in two previously published books, namely Monte Carlo Methods in Statistical Physics (Topics Curro Phys. , Vol. 7, 1st edn. 1979, 2ndedn. 1986) and Applications of the Monte Carlo Method in Statistical Physics (Topics Curro Phys. , Vol. 36, 1st edn. 1984, 2nd edn. 1987). Meanwhile the field has continued its rapid growth and expansion, and applications to new fields have appeared that were not treated at all in the above two books (e. g. studies of irreversible growth phenomena, cellular automata, interfaces, and quantum problems on lattices). Also, new methodic aspects have emerged, such as aspects of efficient use of vector com puters or parallel computers, more efficient analysis of simulated systems con figurations, and methods to reduce critical slowing down at i>hase transitions. Taken together with the extensive activity in certain traditional areas of research (simulation of classical and quantum fluids, of macromolecular materials, of spin glasses and quadrupolar glasses, etc.


Spectroscopy and Relaxation of Molecular Liquids

Spectroscopy and Relaxation of Molecular Liquids

Author: Derek Steele

Publisher: Elsevier Publishing Company

Published: 1991

Total Pages: 572

ISBN-13:

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This is the first book on the subject written by a group of internationally renowned experts, whose contributions have been brought together in a unified manner. The book deals with various aspects of molecular motions and molecular interactions in dense fluids in so far as they affect spectral phenomena. Emphasis is placed on the experimental deduction of this information. Leading experts address the use of infrared and Raman vibrational spectroscopy, far infrared spectroscopy, nuclear magnetic resonance, light scattering, neutron scattering, molecular dynamics, collision induced spectra and molecular modelling in this context. A large number of examples are given, which are well supported by figures to clarify the methods and to demonstrate the degree of success (or failure) of various techniques. The bibliography is extensive, symbols are unified throughout, and keyword and compound indices are included. The book should be of interest to those entering this multidisciplinary field, and also to active researchers seeking a primer covering the breadth of the subject.


Polymer Physics: 25 Years Of The Edwards Model - Proceedings Of The Workshop

Polymer Physics: 25 Years Of The Edwards Model - Proceedings Of The Workshop

Author: Somendra Mohan Bhattacharjee

Publisher: World Scientific

Published: 1992-03-04

Total Pages: 231

ISBN-13: 981455586X

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The proceedings of this workshop contains 5 important papers by S A Edwards on the Edwards Model and includes discussions on recent theoretical developments in polymer physics.A few decades ago, polymers were not considered part of conventional physics. However, the scenario changed drastically in the sixties and seventies with the introduction of path integral methods, fields theory in the n → limits, and renormalization group approach. A vital step in this progress is the path integral Hamiltonian that S F Edwards proposed in 1965-66 to study a single chain. This model now called the Edwards model, is considered to be the minimal model for polymers, and it has been phenomenal in unraveling the universal properties of polymers, be it a single chain or many, equilibrium or dynamics. It has now crossed the boundary of polymers and is finding applications through appropriate generalizations in many other problems.


Atomistic Simulations of Glasses

Atomistic Simulations of Glasses

Author: Jincheng Du

Publisher: John Wiley & Sons

Published: 2022-03-29

Total Pages: 564

ISBN-13: 1118940245

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A complete reference to computer simulations of inorganic glass materials In Atomistic Simulations of Glasses: Fundamentals and Applications, a team of distinguished researchers and active practitioners delivers a comprehensive review of the fundamentals and practical applications of atomistic simulations of inorganic glasses. The book offers concise discussions of classical, first principles, Monte Carlo, and other simulation methods, together with structural analysis techniques and property calculation methods for the models of glass generated from these atomistic simulations, before moving on to practical examples of the application of atomistic simulations in the research of several glass systems. The authors describe simulations of silica, silicate, aluminosilicate, borosilicate, phosphate, halide and oxyhalide glasses with up-to-date information and explore the challenges faced by researchers when dealing with these systems. Both classical and ab initio methods are examined and comparison with experimental structural and property data provided. Simulations of glass surfaces and surface-water reactions are also covered. Atomistic Simulations of Glasses includes multiple case studies and addresses a variety of applications of simulation, from elucidating the structure and properties of glasses for optical, electronic, architecture applications to high technology fields such as flat panel displays, nuclear waste disposal, and biomedicine. The book also includes: A thorough introduction to the fundamentals of atomistic simulations, including classical, ab initio, Reverse Monte Carlo simulation and topological constraint theory methods Important ingredients for simulations such as interatomic potential development, structural analysis methods, and property calculations are covered Comprehensive explorations of the applications of atomistic simulations in glass research, including the history of atomistic simulations of glasses Practical discussions of rare earth and transition metal-containing glasses, as well as halide and oxyhalide glasses In-depth examinations of glass surfaces and silicate glass-water interactions Perfect for glass, ceramic, and materials scientists and engineers, as well as physical, inorganic, and computational chemists, Atomistic Simulations of Glasses: Fundamentals and Applications is also an ideal resource for condensed matter and solid-state physicists, mechanical and civil engineers, and those working with bioactive glasses. Graduate students, postdocs, senior undergraduate students, and others who intend to enter the field of simulations of glasses would also find the book highly valuable.


Molecular Technology, Volume 3

Molecular Technology, Volume 3

Author: Hisashi Yamamoto

Publisher: John Wiley & Sons

Published: 2019-02-06

Total Pages: 500

ISBN-13: 352780272X

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Edited by foremost leaders in chemical research together with a number of distinguished international authors, this third volume summarizes the most important and promising recent developments in material science in one book. Interdisciplinary and application-oriented, this ready reference focuses on innovative methods, covering new developments in photofunctional materials, polymer chemistry, surface science and more. Of great interest to chemists as well as material scientists alike.