Energy Landscapes, Inherent Structures, and Condensed-Matter Phenomena

Energy Landscapes, Inherent Structures, and Condensed-Matter Phenomena
Author: Frank H. Stillinger
Publisher: Princeton University Press
Total Pages: 528
Release: 2015-11-17
Genre: Science
ISBN: 1400873975

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This book presents an authoritative and in-depth treatment of potential energy landscape theory, a powerful analytical approach to describing the atomic and molecular interactions in condensed-matter phenomena. Drawing on the latest developments in the computational modeling of many-body systems, Frank Stillinger applies this approach to a diverse range of substances and systems, including crystals, liquids, glasses and other amorphous solids, polymers, and solvent-suspended biomolecules. Stillinger focuses on the topography of the multidimensional potential energy hypersurface created when a large number of atoms or molecules simultaneously interact with one another. He explains how the complex landscape topography separates uniquely into individual "basins," each containing a local potential energy minimum or "inherent structure," and he shows how to identify interbasin transition states—saddle points—that reside in shared basin boundaries. Stillinger describes how inherent structures and their basins can be classified and enumerated by depth, curvatures, and other attributes, and how those enumerations lead logically from vastly complicated multidimensional landscapes to properties observed in the real three-dimensional world. Essential for practitioners and students across a variety of fields, the book illustrates how this approach applies equally to systems whose nuclear motions are intrinsically quantum mechanical or classical, and provides novel strategies for numerical simulation computations directed toward diverse condensed-matter systems.

Mesoscopic Thermodynamics for Scientists and Engineers

Mesoscopic Thermodynamics for Scientists and Engineers
Author: Mikhail A. Anisimov
Publisher: John Wiley & Sons
Total Pages: 340
Release: 2024-07-02
Genre: Science
ISBN: 1394241968

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Provides comprehensive coverage of the fundamentals of mesoscopic thermodynamics Mesoscopic Thermodynamics for Scientists and Engineers presents a unified conceptual approach to the core principles of equilibrium and nonequilibrium thermodynamics. Emphasizing the concept of universality at the mesoscale, this authoritative textbook provides the knowledge required for understanding and utilizing mesoscopic phenomena in a wide range of new and emerging technologies. Divided into two parts, Mesoscopic Thermodynamics for Scientists and Engineers opens with a concise summary of classical thermodynamics and nonequilibrium thermodynamics, followed by a detailed description of fluctuations and local (spatially-dependent) properties. Part II presents a universal approach to specific meso-heterogeneous systems, illustrated by numerous examples from experimental and computational studies that align with contemporary research and engineering practice. Bridges the gap between conventional courses in thermodynamics and real-world practice Provides in-depth instruction on applying thermodynamics to current problems involving meso- and nano-heterogeneous systems Contains a wealth of examples of simple and complex fluids, polymers, liquid crystals, and supramolecular equilibrium and dissipative structures Includes practical exercises and references to textbooks, monographs, and journal articles in each chapter Mesoscopic Thermodynamics for Scientists and Engineers is an excellent textbook for advanced undergraduate and graduate students in physics, chemistry, and chemical, mechanical, and materials science engineering, as well as an invaluable reference for engineers and researchers engaged in soft-condensed matter physics and chemistry, nanoscience and nanotechnology, and mechanical, chemical, and biomolecular engineering.

Advances In The Computational Sciences - Proceedings Of The Symposium In Honor Of Dr Berni Alder's 90th Birthday

Advances In The Computational Sciences - Proceedings Of The Symposium In Honor Of Dr Berni Alder's 90th Birthday
Author: Eric Schwegler
Publisher: World Scientific
Total Pages: 205
Release: 2017-02-16
Genre: Science
ISBN: 9813209437

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On August 20, 2015, a symposium at Lawrence Livermore National Laboratory was held in honor of Berni J. Alder's 90th birthday. Many of Berni's scientific colleagues and collaborators, former students, and post-doctoral fellows came to celebrate and honor Berni and the ground-breaking scientific impact of his many discoveries. This proceedings volume includes contributions from Berni's collaborators and covers a range of topics, including the melting transition in the 2D hard disk system, non-equilibrium fluid relaxation, the role of fluctuations in hydrodynamics, glass transitions, molecular dynamics of dense fluids, shock-wave and finite-strain equation of state relationships, and applications of quantum mechanics in pattern recognition.

Materials Kinetics

Materials Kinetics
Author: John C. Mauro
Publisher: Elsevier
Total Pages: 554
Release: 2020-11-22
Genre: Technology & Engineering
ISBN: 0128242167

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Materials Kinetics: Transport and Rate Phenomena provides readers with a clear understanding of how physical-chemical principles are applied to fundamental kinetic processes. The book integrates advanced concepts with foundational knowledge and cutting-edge computational approaches, demonstrating how diffusion, morphological evolution, viscosity, relaxation and other kinetic phenomena can be applied to practical materials design problems across all classes of materials. The book starts with an overview of thermodynamics, discussing equilibrium, entropy, and irreversible processes. Subsequent chapters focus on analytical and numerical solutions of the diffusion equation, covering Fick’s laws, multicomponent diffusion, numerical solutions, atomic models, and diffusion in crystals, polymers, glasses, and polycrystalline materials. Dislocation and interfacial motion, kinetics of phase separation, viscosity, and advanced nucleation theories are examined next, followed by detailed analyses of glass transition and relaxation behavior. The book concludes with a series of chapters covering molecular dynamics, energy landscapes, broken ergodicity, chemical reaction kinetics, thermal and electrical conductivities, Monte Carlo simulation techniques, and master equations. Covers the full breadth of materials kinetics, including organic and inorganic materials, solids and liquids, theory and experiments, macroscopic and microscopic interpretations, and analytical and computational approaches Demonstrates how diffusion, viscosity microstructural evolution, relaxation, and other kinetic phenomena can be leveraged in the practical design of new materials Provides a seamless connection between thermodynamics and kinetics Includes practical exercises that reinforce key concepts at the end of each chapter

Statistical Mechanics for Chemistry and Materials Science

Statistical Mechanics for Chemistry and Materials Science
Author: Biman Bagchi
Publisher: CRC Press
Total Pages: 660
Release: 2018-07-06
Genre: Science
ISBN: 0429833601

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This book covers the broad subject of equilibrium statistical mechanics along with many advanced and modern topics such as nucleation, spinodal decomposition, inherent structures of liquids and liquid crystals. Unlike other books on the market, this comprehensive text not only deals with the primary fundamental ideas of statistical mechanics but also covers contemporary topics in this broad and rapidly developing area of chemistry and materials science.

Giant Molecules

Giant Molecules
Author: A. I?U. Grosberg
Publisher: World Scientific
Total Pages: 347
Release: 2011
Genre: Technology & Engineering
ISBN: 9812839224

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?? Giant molecules are important in our everyday life. But, as pointed out by the authors, they are also associated with a culture. What Bach did with the harpsichord, Kuhn and Flory did with polymers. We owe a lot of thanks to those who now make this music accessible ??Pierre-Gilles de GennesNobel Prize laureate in Physics(Foreword for the 1st Edition, March 1996)This book describes the basic facts, concepts and ideas of polymer physics in simple, yet scientifically accurate, terms. In both scientific and historic contexts, the book shows how the subject of polymers is fascinating, as it is behind most of the wonders of living cell machinery as well as most of the newly developed materials. No mathematics is used in the book beyond modest high school algebra and a bit of freshman calculus, yet very sophisticated concepts are introduced and explained, ranging from scaling and reptations to protein folding and evolution. The new edition includes an extended section on polymer preparation methods, discusses knots formed by molecular filaments, and presents new and updated materials on such contemporary topics as single molecule experiments with DNA or polymer properties of proteins and their roles in biological evolution.

Glassy Materials and Disordered Solids

Glassy Materials and Disordered Solids
Author: Kurt Binder
Publisher: World Scientific
Total Pages: 562
Release: 2011
Genre: Science
ISBN: 9814350176

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This book gives a pedagogical introduction to the physics of amorphous solids and related disordered condensed matter systems. Important concepts from statistical mechanics such as percolation, random walks, fractals and spin glasses are explained. Using these concepts, the common aspects of these systems are emphasized, and the current understanding of the glass transition and the structure of glasses are concisely reviewed. This second edition includes new material on emerging topics in the field of disordered systems such as gels, driven systems, dynamical heterogeneities, growing length scales etc. as well as an update of the literature in this rapidly developing field.

Encyclopedia of Polymer Blends, Volume 3

Encyclopedia of Polymer Blends, Volume 3
Author: Avraam I. Isayev
Publisher: John Wiley & Sons
Total Pages: 528
Release: 2016-06-07
Genre: Science
ISBN: 3527653996

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A complete and timely overview of the topic, this Encyclopedia imparts knowledge of fundamental principles and their applications for academicians, scientists and researchers, while informing engineers, industrialists and entrepreneurs of the current state of the technology and its utilization. The most comprehensive source on polymer blends available on the market Offers a complete and timely overview of the topic Each article presents up to date research & development on a topic and its basic principles and applications, integrates case studies, laboratory and pilot plant experiments, and gives due reference to published and patented literature Equips academics, scientists and researchers with knowledge of fundamentals principles and their applications, and informs the engineers, industrialists and entrepreneurs about the state of the art technology and its applications

Theoretical Chemistry for Advanced Nanomaterials

Theoretical Chemistry for Advanced Nanomaterials
Author: Taku Onishi
Publisher: Springer Nature
Total Pages: 547
Release: 2020-02-03
Genre: Science
ISBN: 9811500061

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This book collects recent topics of theoretical chemistry for advanced nanomaterials from the points of view of both computational and experimental chemistry. It is written for computational and experimental chemists, including undergraduate students, who are working with advanced nanomaterials, where collaboration and interplay between computation and experiment are essential. After the general introduction of nanomaterials, several computational approaches are explained in Part II. Each chapter presents not only calculation methods but also concrete calculation results for advanced nanomaterials. Hydride ion conducting nanomaterials, high-k dielectric nanomaterials, and organic electronics are focused on. In Part III, the interplay between computational and experimental approaches is explained. The chapters show calculation results, combined with corresponding experimental data. Dimensionality of nanomaterials, electronic structure of oligomers and nanorods, carbon nanomaterials, and the electronic structure of a nanosized sandwich cluster is looked at carefully. In Part IV, functionality analysis is explained from the point of view of the experimental approach. The emphasis is on the mechanism of photoluminescence and hydrogen generation using silicon nanopowder, the superionic conducting mechanism of glass ceramics, nanoclusters formation on the surface of metal oxides, and the magnetic property of an organic one-dimensional nanochannel. Finally, forthcoming theoretical methods for excited states and quantum dynamics are introduced in Part V.