First Principles Approaches To The Entropy Of Condensed Phases And Complex Systems
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First Principles Approaches To The Entropy Of Condensed Phases And Complex Systems
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Author : Christian Spickermann
language : de
Publisher:
Release Date : 2010
First Principles Approaches To The Entropy Of Condensed Phases And Complex Systems written by Christian Spickermann and has been published by this book supported file pdf, txt, epub, kindle and other format this book has been release on 2010 with categories.
Entropies Of Condensed Phases And Complex Systems
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Author : Christian Spickermann
language : en
Publisher: Springer Science & Business Media
Release Date : 2011-01-18
Entropies Of Condensed Phases And Complex Systems written by Christian Spickermann and has been published by Springer Science & Business Media this book supported file pdf, txt, epub, kindle and other format this book has been release on 2011-01-18 with Science categories.
Predicting thermodynamic quantities for chemically realistic systems on the basis of atomistic calculations is still, even today, a nontrivial task. Nonetheless, accurate treatment of inter-particle interactions, in terms of quantum chemical first principles methods, is a prerequisite for many applications, because of the complexity of both reactants and solvents in modern molecular sciences. Currently, a straightforward calculation of thermodynamic properties from these methods is only possible for high-temperature and low- density systems. Although the enthalpy of a system can often be predicted to a good level of precision with this ideal gas approach, calculating the entropy contribution to the free energy is problematic, especially as the density of the system increases. This thesis contains a compact and coherent introduction of basic theoretical features. The foundations are then laid for the development of approaches suitable for calculation of condensed phase entropies on the basis of well-established quantum chemical methods. The main emphasis of this work is on realistic systems in solution, which is the most important environment for chemical synthesis. The presented results demonstrate how isolated molecular concepts typically employed in modern quantum chemistry can be extended for the accurate determination of thermodynamic properties by means of scale- transferring approaches.
Computer Simulation Of Condensed Phases In Complex Geometries
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Author : Martin Schoen
language : en
Publisher: Springer Science & Business Media
Release Date : 2008-09-11
Computer Simulation Of Condensed Phases In Complex Geometries written by Martin Schoen and has been published by Springer Science & Business Media this book supported file pdf, txt, epub, kindle and other format this book has been release on 2008-09-11 with Science categories.
Molecularly small confined phases play an important role in many scientific and engineering disciplines. For instance, the confining membrane of a living cell is known to affect the structure and transport of cellular water, which mediates the cell's metabolism and other biochemical processes. Transport of hazardous waste through the soil is strongly influenced by the adsorption of bulk phase molecules on the confining mineral _surfaces. Finally, molecularly thin confined fluid films play a prominent part in lubrication. These examples illustrate the broad range of natural and commercial processes to which the present subject pertains. Much experimental effort has been devoted to molecularly small confined phases, revealing the intriguing nature of such systems. Several sections of this book are therefore devoted to descriptions of experimental techniques. To date even the most refined experiments do not yield direct information about structure and processes on the molecular scale. Computer simulations, on the other hand, do give such information and therefore complement real laboratory experiments. Several sections of this book discuss the link between experiments and the corre sponding simulations.
Electrons In Solids
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Author : Hendrik Bluhm
language : en
Publisher: Walter de Gruyter GmbH & Co KG
Release Date : 2019-04-01
Electrons In Solids written by Hendrik Bluhm and has been published by Walter de Gruyter GmbH & Co KG this book supported file pdf, txt, epub, kindle and other format this book has been release on 2019-04-01 with Science categories.
As a continuation of classical condensed matter physics texts, this graduate textbook introduces advanced topics of correlated electron systems, mesoscopic transport,quantum computing, optical excitations and topological insulators. The book is focusing on an intuitive understanding of the basic concepts of these rather complex subjects.
Coarse Graining Of Condensed Phase And Biomolecular Systems
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Author : Gregory A. Voth
language : en
Publisher: CRC Press
Release Date : 2008-09-22
Coarse Graining Of Condensed Phase And Biomolecular Systems written by Gregory A. Voth and has been published by CRC Press this book supported file pdf, txt, epub, kindle and other format this book has been release on 2008-09-22 with Science categories.
Exploring recent developments in the field, Coarse-Graining of Condensed Phase and Biomolecular Systems examines systematic ways of constructing coarse-grained representations for complex systems. It explains how this approach can be used in the simulation and modeling of condensed phase and biomolecular systems. Assembling some of the most influential, world-renowned researchers in the field, this book covers the latest developments in the coarse-grained molecular dynamics simulation and modeling of condensed phase and biomolecular systems. Each chapter focuses on specific examples of evolving coarse-graining methodologies and presents results for a variety of complex systems. The contributors discuss the minimalist, inversion, and multiscale approaches to coarse-graining, along with the emerging challenges of coarse-graining. They also connect atomic-level information with new coarse-grained representations of complex systems, such as lipid bilayers, proteins, peptides, and DNA.
Thermodynamics Of Complex Systems
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Author : Vladimir N. Pokrovskij
language : en
Publisher:
Release Date : 2020
Thermodynamics Of Complex Systems written by Vladimir N. Pokrovskij and has been published by this book supported file pdf, txt, epub, kindle and other format this book has been release on 2020 with Computational complexity categories.
"This text provides a concise introduction to non-equilibrium thermodynamics of open, complex systems using a first-principles approach. In the first chapters, the principles of thermodynamics of complex systems are discussed. The subsequent chapters apply the principles to the dynamics of chemical reactions and complex fluids, growth and development of biological organisms, and the dynamics of social structures and institutes. The final chapter discusses the principles of science as an artificial system.The book is a valuable reference text for researchers interested in thermodynamics and complex systems, and useful supplementary reading for graduate courses on advanced thermodynamics, thermodynamics of non-equilibrium systems and thermodynamics of complex/open systems." -- Prové de l'editor.
Thermodynamics Of Complex Systems Hb
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Author : POKROVSKII
language : en
Publisher: IOP Publishing Limited
Release Date : 2020-08-03
Thermodynamics Of Complex Systems Hb written by POKROVSKII and has been published by IOP Publishing Limited this book supported file pdf, txt, epub, kindle and other format this book has been release on 2020-08-03 with categories.
This text provides a concise introduction to non-equilibrium thermodynamics of open, complex systems using a first-principles approach. In the first chapters, the principles of thermodynamics of complex systems are discussed. The subsequent chapters apply the principles to the dynamics of chemical reactions and complex fluids, growth and development of biological organisms, and the dynamics of social structures and institutes. The final chapter discusses the principles of science as an artificial system. The book is a valuable reference text for researchers interested in thermodynamics and complex systems, and useful supplementary reading for graduate courses on advanced thermodynamics, thermodynamics of non-equilibrium systems and thermodynamics of complex/open systems. Key Features Provides a concise introduction to non-equilibrium thermodynamics of open complex systems, using a first-principles approach Discusses thermodynamics as the universal tool for the description of reality Looks at complex systems, such as biological organisms, populations and subsystems of human society from the perspective of thermodynamics Covers principles, applications and statistical interpretations
Practical Aspects Of Computational Chemistry V
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Author : Jerzy Leszczynski
language : en
Publisher: Springer Nature
Release Date : 2021-10-21
Practical Aspects Of Computational Chemistry V written by Jerzy Leszczynski and has been published by Springer Nature this book supported file pdf, txt, epub, kindle and other format this book has been release on 2021-10-21 with Science categories.
This book presents contributions on a wide range of computational research applied to fields ranging from molecular systems to bulk structures. This volume highlights current trends in modern computational chemistry and discusses the development of theoretical methodologies, state-of-the-art computational algorithms and their practical applications. This volume is part of a continuous effort by the editors to document recent advances by prominent researchers in the area of computational chemistry. Most of the chapters are contributed by invited speakers and participants to International annual conference “Current Trends in Computational Chemistry”, organized by Jerzy Leszczynski, one of the editors of the current volume. This conference series has become an exciting platform for eminent theoretical and computational chemists to discuss their recent findings and is regularly honored by the presence of Nobel laureates. Topics covered in the book include reactive force-field methodologies, coarse-grained modeling, DNA damage radiosensitizers, modeling and simulation of surfaces and interfaces, non-covalent interactions, and many others. The book is intended for theoretical and computational chemists, physical chemists, material scientists and those who are eager to apply computational chemistry methods to problems of chemical and physical importance. It is a valuable resource for undergraduate, graduate and PhD students as well as for established researchers.
Treatise On Geophysics Volume 2
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Author : G David Price
language : en
Publisher: Elsevier
Release Date : 2010-04-20
Treatise On Geophysics Volume 2 written by G David Price and has been published by Elsevier this book supported file pdf, txt, epub, kindle and other format this book has been release on 2010-04-20 with Science categories.
Treatise on Geophysics: Mineral Physics, Volume 2, provides a comprehensive review of the current state of understanding of mineral physics. Each chapter demonstrates the significant progress that has been made in the understanding of the physics and chemistry of minerals, and also highlights a number of issues which are still outstanding or that need further work to resolve current contradictions. The book first reviews the current status of our understanding of the nature of the deep Earth. These include the seismic properties of rocks and minerals; problems of the lower mantle and the core-mantle boundary; and the state of knowledge on mantle chemistry and the nature and evolution of the core. The discussions then turn to the theory underlying high-pressure, high-temperature physics, and the major experimental methods being developed to probe this parameter space. The remaining chapters explain the specific techniques for measuring elastic and acoustic properties, electronic and magnetic properties, and rheological properties; the nature and origin of anisotropy in the Earth; the properties of melt; and the magnetic and electrical properties of mantle phases. Self-contained volume starts with an overview of the subject then explores each topic with in depth detail Extensive reference lists and cross references with other volumes to facilitate further research Full-color figures and tables support the text and aid in understanding Content suited for both the expert and non-expert
Why More Is Different
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Author : Brigitte Falkenburg
language : en
Publisher: Springer
Release Date : 2015-02-26
Why More Is Different written by Brigitte Falkenburg and has been published by Springer this book supported file pdf, txt, epub, kindle and other format this book has been release on 2015-02-26 with Science categories.
The physics of condensed matter, in contrast to quantum physics or cosmology, is not traditionally associated with deep philosophical questions. However, as science - largely thanks to more powerful computers - becomes capable of analysing and modelling ever more complex many-body systems, basic questions of philosophical relevance arise. Questions about the emergence of structure, the nature of cooperative behaviour, the implications of the second law, the quantum-classical transition and many other issues. This book is a collection of essays by leading physicists and philosophers. Each investigates one or more of these issues, making use of examples from modern condensed matter research. Physicists and philosophers alike will find surprising and stimulating ideas in these pages.