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Author: Christian Spickermann
Publisher: Springer Science & Business Media
ISBN: 364215736X
Category : Science
Languages : en
Pages : 233
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Book Description
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.
Author: Christian Spickermann
Publisher: Springer Science & Business Media
ISBN: 364215736X
Category : Science
Languages : en
Pages : 233
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Book Description
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.
Author: Hendrik Bluhm
Publisher: Walter de Gruyter GmbH & Co KG
ISBN: 3110438321
Category : Science
Languages : en
Pages : 406
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Book Description
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.
Author: Jerzy Leszczynski
Publisher: Springer Nature
ISBN: 3030832449
Category : Science
Languages : en
Pages : 292
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Book Description
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.
Author: G David Price
Publisher: Elsevier
ISBN: 0444535764
Category : Science
Languages : en
Pages : 657
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Book Description
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
Author: P. M. Chaikin
Publisher: Cambridge University Press
ISBN: 1139643053
Category : Science
Languages : en
Pages : 724
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Book Description
Now in paperback, this book provides an overview of the physics of condensed matter systems. Assuming a familiarity with the basics of quantum mechanics and statistical mechanics, the book establishes a general framework for describing condensed phases of matter, based on symmetries and conservation laws. It explores the role of spatial dimensionality and microscopic interactions in determining the nature of phase transitions, as well as discussing the structure and properties of materials with different symmetries. Particular attention is given to critical phenomena and renormalization group methods. The properties of liquids, liquid crystals, quasicrystals, crystalline solids, magnetically ordered systems and amorphous solids are investigated in terms of their symmetry, generalised rigidity, hydrodynamics and topological defect structure. In addition to serving as a course text, this book is an essential reference for students and researchers in physics, applied physics, chemistry, materials science and engineering, who are interested in modern condensed matter physics.
Author:
Publisher:
ISBN:
Category : Power resources
Languages : en
Pages : 886
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Book Description
Author: Brigitte Falkenburg
Publisher: Springer
ISBN: 3662439115
Category : Science
Languages : en
Pages : 283
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Book Description
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.
Author: Jianzhong Wu
Publisher: John Wiley & Sons
ISBN: 1394161441
Category : Technology & Engineering
Languages : en
Pages : 773
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Book Description
Bridge the gap between thermodynamic theory and engineering practice with this essential textbook Thermodynamics is a discipline which straddles the fields of chemistry, physics, and engineering, and has long been a mainstay of undergraduate and graduate curricula. Conventional thermodynamics courses, however, often ignore modern developments in statistical mechanics, such as molecular simulation methods, cooperative phenomena, phase transitions, universality, as well as liquid-state and polymer theories, despite their close relevance to both fundamental research and engineering practice. Fundamentals and Practice in Statistical Thermodynamics fills this gap with an essential book that applies up-to-date statistical-mechanical techniques to address the most crucial thermodynamics problems found in chemical and materials systems. It is ideally suited to introduce a new generation of researchers and molecular engineers to modern thermodynamic topics with numerous cutting-edge applications. From Fundamentals and Practice in Statistical Thermodynamics readers will also find: An introduction to statistical-mechanical methods including molecular dynamics simulation, Monte Carlo simulation, as well as the molecular theories of phase transitions, classical fluids, electrolyte solutions, polymeric materials, and more Illustrative examples and exercise problems with solutions to facilitate student understanding Supplementary online materials covering the basics of quantum mechanics, density functional theory, variational principles of classical mechanics, intermolecular interactions, and many more subjects Fundamentals and Practice in Statistical Thermodynamics is ideal for graduate and advanced undergraduate students in chemical engineering, biomolecular engineering, environmental engineering, materials science and engineering, and all related scientific subfields of physics and chemistry.
Author:
Publisher:
ISBN:
Category : Physics
Languages : en
Pages : 968
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Book Description
Author: Sergio Albeverio
Publisher: Springer Nature
ISBN: 3030957039
Category : Mathematics
Languages : en
Pages : 208
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Book Description
This book includes contributions about mathematics, physics, philosophy of science, economics and finance and resulted from the Summer School “Complexity and Emergence: Ideas, Methods, with a Special Attention to Economics and Finance” held in Lake Como School of Advanced Studies, on 22–27 July 2018. The aim of the book is to provide useful instruments from the theory of complex systems, both on the theoretical level and the methodological ones, profiting from knowledge and insights from leading experts of different communities. It moves from the volume editors' conviction that to achieve progress in understanding socio-economical as well as ecological problems of our complex word such preparation is needed, together with a critical reconsideration of our basic scientific and economical approach. The potential readers are primarily master and doctorate students of mathematics, information sciences, theoretical physics and economics, as well as research workers in those areas, who want to enlarge their spectrum of knowledge towards the area of complexity and emergence. Since ideas and methods of the theory of complex systems also apply to other areas (from engineering and architecture to biology and medicine, e.g.), students and research workers from those areas will also profit from this book.
