The field of quantum and molecular simulations has experienced strong growth since the time of the early software packages. A recent study, showed a large increase in the number of people publishing papers based on ab initio methods from about 3,000 in 1991 to roughly 20,000 in 2009, with particularly strong growth in East Asia. Looking to the future, the question remains as to how these methods can be further integrated into the R&D value chain, bridging the gap from engineering to manufacturing.

Using successful case studies as a framework, Industrial Applications of Molecular Simulations demonstrates the capability of molecular modeling to tackle problems of industrial relevance. This book presents a wide range of various modeling techniques, including methods based on quantum or classical mechanics, molecular dynamics, Monte Carlo simulations, etc. It also explores a wide range of materials, from soft materials such as polymeric blends widely used in the chemical industry to hard or inorganic materials such as glasses and alumina.

Features

• Demonstrates how modeling can solve everyday problems for scientists in industry
• Provides a broad overview of theoretical approaches
• Presents a wide range of applications in areas such as materials research, catalysis, pharmaceutical development and electronics
• Emphasizes the relationship between theory and experiments

In The New Superconductors, Frank J. Owens and Charles P. Poole, Jr., offer a descriptive, non-mathematical presentation of the latest superconductors and their properties for the non-specialist. Highlights of this up-to-date text include chapters on superfluidity, the latest copper oxide types, fullerenes, and prospects for future research. The book also features many examples of commercial applications; an extensive glossary that defines superconductivity terms in clear language; and a supplementary list of readings for the interested lay reader.

It is widely recognized that an understanding of the optical pro perties of matter will give a great deal of important information re levant to the fundamental physical properties. This is especially true in semiconductor physics for which, due to the intrinsic low screening of these materials, the optical response is quite rich. Their spectra reflect indeed as well electronic as spin or phonon transitions. This is also in the semiconductor field that artificial structures have been recently developed, showing for the first time specific physical properties related to the low dimentionality of the electronic and vi bronic properties: with this respect the quantum and fractional quan tum Hall effects are among the most well known aspects. The associated reduced screening is also a clear manifestation of these aspects and as such favors new optical properties or at least significantly enhan ces some of them. For all these reasons, it appeared necessary to try to review in a global way what the optical investigation has brought today about the understanding of the physics of semiconductors. This volume collects the papers presented at the NATO Advanced study Inst i tut e on "Optical Properties of Semiconductors" held at the Ettore Majorana Centre, Erice, Sicily on March 9th to 20th, 1992. This school brought together 70 scientists active in research related to optical properties of semiconductors. There were 12 lecturers who pro vided the main contributions ."

In this book, the author describes the development of the experimental diffraction setup and structural analysis of non-crystalline particles from material science and biology. Recent advances in X-ray free electron laser (XFEL)-coherent X-ray diffraction imaging (CXDI) experiments allow for the structural analysis of non-crystalline particles to a resolution of 7 nm, and to a resolution of 20 nm for biological materials. Now XFEL-CXDI marks the dawn of a new era in structural analys of non-crystalline particles with dimensions larger than 100 nm, which was quite impossible in the 20th century. To conduct CXDI experiments in both synchrotron and XFEL facilities, the author has developed apparatuses, named KOTOBUKI-1 and TAKASAGO-6 for cryogenic diffraction experiments on frozen-hydrated non-crystalline particles at around 66 K. At the synchrotron facility, cryogenic diffraction experiments dramatically reduce radiation damage of specimen particles and allow tomography CXDI experiments. In addition, in XFEL experiments, non-crystalline particles scattered on thin support membranes and flash-cooled can be used to efficiently increase the rate of XFEL pulses. The rate, which depends on the number density of scattered particles and the size of X-ray beams, is currently 20-90%, probably the world record in XFEL-CXDI experiments. The experiment setups and results are introduced in this book. The author has also developed software suitable for efficiently processing of diffraction patterns and retrieving electron density maps of specimen particles based on the diffraction theory used in CXDI.

During the past fifteen years there has been a dramatic increase in the number of different surfaces whose structures have been determined experimentally. For example, whereas in 1979 there were only 25 recorded adsorption structures, to date there are more than 250. This volume is therefore a timely review of the state-of-the-art in this dynamic field.

Chapter one contains a compilation of the structural data base on surfaces within a series of tables that allows direct comparison of structural parameters for related systems. Experimental structural trends amongst both clean surfaces and adsorbate systems are highlighted and discussed.

The next chapter outlines the successes of local density functional theory in predicting the relaxations and reconstructions of clean metal and semiconductor surfaces, and the behaviour of adsorbates such as hydrogen, oxygen and alkali elements on metal surfaces, thereby explaining some of the experimental trends observed within the database. These "ab initio" density functional calculations are of ground state properties at the absolute zero of temperature.

Chapter three provides an introduction to finite temperature effects in a pedagogical review of current statistical mechanical treatments of phase transitions at surfaces, many of which display the prominent role of fluctuations or non-mean field behaviour.

The final chapter discusses the relationship of the reactivity of a surface to its morphology and composition, which is particularly relevant to a fundamental understanding of catalysis.

This book is based mostly on the reports presented at the XVth International lahn-Teller Symposium on Vibronic Interactions in Crystals and Molecules and NATO Advanced Research Workshop Colossal Magnetoresistance and Vibronic Interactions that took place at Boston on August 16-22 of the year 2000. This is the first time the Symposium took place in the USA where recently the giant splash of the attention to the 1 ahn-Teller effect occurred. This tremendous interest to the field all over the world is reflected not only in the numerous publications in many American and European 10urnals, but of the leading scientists from additionally in the Symposium's participation the well known Universities, National Laboratories and industrial companies, which was the largest in the history of the Symposium. The renaissance of the 1ahn-Teller physics is closely related to the three fundamental discoveries in science. The most significant among them is the discovery of high-Tc superconductivity by K. -A. Muller and G. Bednorz, for whom the "1ahn-Teller idea" was the motivation in their search. The result of this search is well known - a wide spectrum of the 1ahn-Teller ion based materials with Tc between 24K and 135K were found. The second discovery is the existence of a new polymorph of carbon - the C60. The microscopic analysis of all physical, chemical and biological properties of the buckyballs is based on 1ahn-Teller type of interactions. The third is colossal magnetoresistance.

This book features selected works presented in the 28th National Conference on Condensed Matter Physics, "Condensed Matter Days (CMDAYS) 2020", which was held from December 11th to 13th December 2020. The conference brought together seasoned experts and upcoming researchers from all over India to share their research and ideas in the field of condensed matter physics. This book is a glimpse into the works and ideas that were discussed and presented at the conference. It includes works on diverse fields from nanomaterials to fuel cells, photocatalysis to ferromagnetism, application studies to fundamental studies.

Nanophase Materials is the first and, as yet, the only comprehensive book published in this new and exciting area of materials science. It gives a broad overview of the revolutionary new field of nanophase materials; a view which spans the materials, physics, and chemistry research communities at a tutorial level that is suitable for advanced undergraduates, graduate students, postdoctoral researchers, and experts or would-be experts in the science of nanostructured materials. The articles are authored by many of the world's most prominent scientists in this field. The book covers the diverse methods for synthesizing nanophase materials, a variety of subsequent processing methodologies, what is known about the structures of these materials on various length scales from atomic to macroscopic, and the properties of these unique and novel materials. The materials properties covered are mechanical, electronic, optical, and magnetic and hence span a wide range of important new opportunities for technological applications.

Intended for graduate students in physics and chemistry, this book touches on granular matter, protein folding, phase separating and evolution kinetics. Taking glasses as a central theme, it presents the problem of slow dynamics from several angles, a ubiquitous feature in condensed matter, mechanics and biological physics. Some of the best established workers in the field present different theoretical and experimental approaches to the subject.

This book offers concise information on the properties of polymeric materials, particularly those most relevant to physical chemistry and chemical physics. Extensive updates and revisions to each chapter include eleven new chapters on novel polymeric structures, reinforcing phases in polymers, and experiments on single polymer chains. The study of complex materials is highly interdisciplinary, and new findings are scattered among a large selection of scientific and engineering journals. This book brings together data from experts in the different disciplines contributing to the rapidly growing area of polymers and complex materials.

Background on Semimagnetic Semiconductors.- Thermodynamics and Crystal Growth of Diluted Magnetic Semiconductors.- Band Structure and Theory of Magnetic Interactions in Diluted Magnetic Semiconductors.- Transport phenomena in Semimagnetic Semiconductors.- Experimental Studies of the d-d Exchange Interactions in Diluted Magnetic Semiconductors.- Bound Magnetic Polarons in Diluted Magnetic Semiconductors.- Magnetooptic Properties of Wide Gap II1?xMnxVI Semimagnetic Semiconductors.- II-Fe-VI Semimagnetic Semiconductors.- Semimagnetic IV-VI Compound Semiconductors.- Semimagnetic Semiconductor Superlattices.- Magnetism of Fe-Based Diluted Magnetic Semiconductors.

Atomic transport in solids is a field of growing importance in solid state physics and chemistry, and one which, moreover, has important implications in several areas of materials science. This growth is due first to an increase in the understanding of the fund amentals of transport processes in solids. Of equal importance, however, have been the improvements in the last decade in the experi mental techniques available for the investigation of transport phenomena. The advances in technique have stimulated studies of a wider range of materials; and expansion of the field has been strong ly encouraged by the increasing range of applied areas where transport processes play an essential role. For example, mass transport phenomena play a critical role in the technology of fabrication of components in the electronics industry. Transport processes are involved both during the fabrication and operation of devices and with the growing trend to miniaturisation there are increasing demands on accurate control of diffusion processes. The present book (which is based on a NATO sponsored Advanced Study Institute held in 1981 at Lannion, France) aims to present a general survey of the subject, highlighting those areas where work has been especially active in recent years."

The textbook we offer to the reader is based on a two-term course of lec tures, "Electromagnetic Response of Material Media," that the authors gave for a number of years to the final-year students of the Physics Depart ment of Moscow University. This course built on courses in quantum electronics, nonlinear optics and theoretical fundamentals of quantum radiophysics; students are as sumed to have mastered the fundamentals of quantum mechanics, laser physics and nonlinear optics. The essential core of the course, and hence of the book, is the current general theory of electromagnetic response of a nonrelativistic medium. The main aspects are presented in Chapters 1 and 2. The second part is devoted to more traditional topics which students learn in this course of lectures and also in the course "Condensed Matter Physics" for students who choose to major in radiophysics and laser physics; this course is also taught by the authors at the Physics Department. This volume was intended as a text for students and, as such, does not cite original publications. We decided to provide a list of additional recommended literature, mostly of well known, easily accessible textbooks."

This volume collects the contributions! to the NATO Advanced Study Institute (ASI) held in Aussois (France) by March 25 - April 5, 1991. This NATO ASI was intended to present and illustrate recent advances in computer simulation techniques applied to the study of materials science problems. Introductory lectures have been devoted to classical simulations with special reference to recent technical improvements, in view of their application to complex systems (glasses, molecular systems . . . ). Several other lectures and seminars focused on the methods of elaboration of interatomic potentials and to a critical presentation of quantum simulation techniques. On the other hand, seminars and poster sessions offered the opportunity to discuss the results of a great variety of simulation studies dealing with materials and complex systems. We hope that these proceedings will be of some help for those interested in simulations of material properties. The scientific committee advises have been of crucial importance in determining the conference program. The directors of the ASI express their gratitude to the colleagues who have participated to the committee: Y. Adda, A. Bellemans, G. BIeris, J. Castaing, C. R. A. Catlow, G. Ciccotti, J. Friedel, M. Gillan, J. P. Hansen, M. L. Klein, G. Martin, S. Nose, L. Rull-Fernandez, J. Valleau, J. Villain. The main financial support has been provided by the NATO Scientific Affairs Division and the Commission of European Communities (plan Science).

This book presents an analytical theory of the electronic states in ideal low dimensional systems and finite crystals based on a differential equation theory approach. It provides precise and fundamental understandings on the electronic states in ideal low-dimensional systems and finite crystals, and offers new insights into some of the basic problems in low-dimensional systems, such as the surface states and quantum confinement effects, etc., some of which are quite different from what is traditionally believed in the solid state physics community. Many previous predictions have been confirmed in subsequent investigations by other authors on various relevant problems. In this new edition, the theory is further extended to one-dimensional photonic crystals and phononic crystals, and a general theoretical formalism for investigating the existence and properties of surface states/modes in semi-infinite one-dimensional crystals is developed. In addition, there are various revisions and improvements, including using the Kronig-Penney model to illustrate the analytical theory and make it easier to understand. This book is a valuable resource for solid-state physicists and material scientists.

This book by Lev M. Blinov is ideal to guide researchers from their very first encounter with liquid crystals to the level where they can perform independent experiments on liquid crystals with a thorough understanding of their behaviour also in relation to the theoretical framework. Liquid crystals can be found everywhere around us. They are used in virtually every display device, whether it is for domestic appliances of for specialized technological instruments. Their finely tunable optical properties make them suitable also for thermo-sensing and laser technologies. There are many monographs written by prominent scholars on the subject of liquid crystals. The majority of them presents the subject in great depth, sometimes focusing on a particular research aspect, and in general they require a significant level of prior knowledge. In contrast, this books aims at an audience of advanced undergraduate and graduate students in physics, chemistry and materials science. The book consists of three parts: the first part, on structure, starts from the fundamental principles underlying the structure of liquid crystals, their rich phase behaviour and the methods used to study them; the second part, on physical properties, emphasizes the influence of anisotropy on all aspects of liquid crystals behaviour; the third, focuses on electro-optics, the most important properties from the applications standpoint. This part covers only the main effects and illustrates the underlying principles in greater detail. Professor Lev M. Blinov has had a long carrier as an experimentalist. He made major contributions in the field of ferroelectric mesophases. In 1985 he received the USSR state prize for investigations of electro-optical effects in liquid crystals for spatial light modulators. In 1999 he was awarded the Frederiks medal of the Soviet Liquid Crystal Society and in 2000 he was honoured with the G. Gray silver medal of the British Liquid Crystal Society. He has held many visiting academic positions in universities and laboratories across Europe and in Japan.

The study of liquids covers a wide range of scientific disciplines, primarily in physics and chemistry. As a result of this disparate activity the links between new developments in remote fields are seldom co-ordinated into a single conference. The objective of the present meeting was to gather together people with different forms of expertise. Previous ASI meetings on the liquid state have been held over an extended period and have occurred on a three-yearly basis. The first meeting in this series was on 'Structure and Dynamics of Liquids' in 1980 and was held on the island of Corsica. The next meeting on 'Molecular liquids: Dynamics and Interactions' was held in Florence in 1983 and was followed by 'Aqueous Solutions' at the Institut d'Etudes Scientifiques de Cargese in 1986. It therefore seemed a natural choice to select Cargese for the next meeting in 1989 and to choose a topic which emphasised a particular area of liquid state studies. Due to our own involvement in collaborative research we considered that 'Hydrogen-bonded liquids' would be an appropriate topic. One of its attractions, was that there was much new material coming from widely disparate investigations and it would be a convenient time to draw together the different strands. The particular interest in water was clearly central to this topic but it was thought desirable to set this development in the wider context of other systems in which hydrogen-bonding plays a significant role.

"Dynamics of Soft Matter: Neutron Applications" provides an overview of neutron scattering techniques that measure temporal and spatial correlations simultaneously, at the microscopic and/or mesoscopic scale. These techniques offer answers to new questions arising at the interface of physics, chemistry, and biology. Knowledge of the dynamics at these levels is crucial to understanding the soft matter field, which includes colloids, polymers, membranes, biological macromolecules, foams, emulsions towards biological & biomimetic systems, and phenomena involving wetting, friction, adhesion, or microfluidics.

Emphasizing the complementarities of scattering techniques with other spectroscopic ones, this volume also highlights the potential gain in combining techniques such as rheology, NMR, light scattering, dielectric spectroscopy, as well as synchrotron radiation experiments. Key areas covered include polymer science, biological materials, complex fluids and surface science.

The majority of the chapters in this volume represent a series of lectures. that were given at a workshop on quantum transport in ultrasmall electron devices, held at San Miniato, Italy, in March 1987. These have, of course, been extended and updated during the period that has elapsed since the workshop was held, and have been supplemented with additional chapters devoted to the tunneling process in semiconductor quantum-well structures. The aim of this work is to review and present the current understanding in nonequilibrium quantum transport appropriate to semiconductors. Gen erally, the field of interest can be categorized as that appropriate to inhomogeneous transport in strong applied fields. These fields are most likely to be strongly varying in both space and time. Most of the literature on quantum transport in semiconductors (or in metallic systems, for that matter) is restricted to the equilibrium approach, in which spectral densities are maintained as semiclassical energy conserving delta functions, or perhaps incorporating some form of collision broadening through a Lorentzian shape, and the distribution functions are kept in the equilibrium Fermi-Dirac form. The most familiar field of nonequilibrium transport, at least for the semiconductor world, is that of hot carriers in semiconductors."

Quantum mechanical laws are well documented at the level of a single or a few atoms and are here extended to systems containing 102 to 1010 electrons - still much smaller than the usual macroscopic objects, but behaving in a manner similar to a single atom. Besides the purely theoretical interest, such systems pose a challenge to the achievement of the ultimate microelectronic applications. The present volume presents an up-to-date account of the physics, technology and expected applications of quantum effects in solid-state mesoscopic structures. Physical phenomena include the Aharonov-Bohm effect, persistent currents, Coulomb blockade and Coulomb oscillations in single electron devices, Andreev reflections and the Josephson effect in superconductor/normal/superconductor systems, shot noise suppression in microcontacts and contact resistance quantisation, and overall quantum coherence in mesoscopic and nanoscopic structures related to the emerging physics of quantum computation in the solid-state environment.

Semiconductor materials have been studied intensively since the birth of silicon technology more than 50 years ago. The ability to physically and chemically t- lor their properties with precision is the key factor responsible for the electronic revolution in our society over the past few decades. Semiconductor material s- tems (like silicon and GaAs-related materials) have now matured and found well established applications in electronics, optoelectronics, and several other ?elds. Other materials such as III-Nitrides were developed later, in response to needs that the above mentioned semiconductors were unable to ful?ll. The properties of I- nitrides (AlN, GaN InN, and related alloy systems) make them an excellent choice for ef?cient light emitters in the visible as well as the UV region, UV detectors, and for a variety of electronic device such as high frequency unipolar power devices. There was a major upsurgein the research of the GaN material system around1970.

This monograph presents in detail the novel "wave" approach to finite element modeling of transient processes in solids. Strong discontinuities of stress, deformation, and velocity wave fronts as well as a finite magnitude of wave propagation speed over elements are considered. These phenomena, such as explosions, shocks, and seismic waves, involve problems with a time scale near the wave propagation time. Software packages for 1D and 2D problems yield significantly better results than classical FEA, so some FORTRAN programs with the necessary comments are given in the appendix. The book is written for researchers, lecturers, and advanced students interested in problems of numerical modeling of non-stationary dynamic processes in deformable bodies and continua, and also for engineers and researchers involved designing machines and structures, in which shock, vibro-impact, and other unsteady dynamics and waves processes play a significant role.

Considering the high level of our knowledge concerning covalent bond formation in the organic chemistry of molecules, our understanding of the principles involved in organic solid design is almost in its infancy. While chemists today are able to synthesize organic molecules of very high complexity using sophisticated methods of preparation, they lack general approaches enabling them to reliably predict organic crystalline or solid structures from molecular descriptors - no matter how simple they are. On the other hand, nearly all the organic matter surrounding us is not in the single-molecule state but aggregated and condensed to form liquid or solid molecular assemblages and structural arrays giving rise to the appearances and properties of organic compounds we usually observe. Obviously, the electrical, optical or magnetic properties of solid organic materials that are important requirements for future technologies and high-tech applications, as well as the stability and solubility behavior of a medicament depend on the structure of the molecule and the intramolecular forces, but even more decisively on the intermolecular forces, i. e. the packing structure of the molecules to which a general approach is lacking. This situation concerned ]. Maddox some years ago to such a degree that he described it as "one of the continuing scandals in the physical sciences" [see (1998) Nature 335:201; see also Ball, P. (1996) Nature 381:648]. The problem of predicting organic solid and crystal structures is very dif- cult.

This volume deals with the basic knowledge and understanding of fundamental interactions of low energy electrons with molecules. It pro vides an up-to-date and comprehensive account of the fundamental in teractions of low-energy electrons with molecules of current interest in modern technology, especially the semiconductor industry. The primary electron-molecule interaction processes of elastic and in elastic electron scattering, electron-impact ionization, electron-impact dissociation, and electron attachment are discussed, and state-of-the art authoritative data on the cross sections of these processes as well as on rate and transport coefficients are provided. This fundamental knowledge has been obtained by us over the last eight years through a critical review and comprehensive assessment of "all" available data on low-energy electron collisions with plasma processing gases which we conducted at the National Institute of Standards and Technology (NIST). Data from this work were originally published in the Journal of Physical and Chemical Reference Data, and have been updated and expanded here. The fundamental electron-molecule interaction processes are discussed in Chapter 1. The cross sections and rate coefficients most often used to describe these interactions are defined in Chapter 2, where some recent advances in the methods employed for their measurement or calculation are outlined. The methodology we adopted for the critical evaluation, synthesis, and assessment of the existing data is described in Chapter 3. The critically assessed data and recommended or suggested cross sections and rate and transport coefficients for ten plasma etching gases are presented and discussed in Chapters 4, 5, and 6."