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Author: Jianzhong Wu
Publisher: Springer
ISBN: 9811025029
Category : Science
Languages : en
Pages : 331
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Book Description
This book presents tutorial overviews for many applications of variational methods to molecular modeling. Topics discussed include the Gibbs-Bogoliubov-Feynman variational principle, square-gradient models, classical density functional theories, self-consistent-field theories, phase-field methods, Ginzburg-Landau and Helfrich-type phenomenological models, dynamical density functional theory, and variational Monte Carlo methods. Illustrative examples are given to facilitate understanding of the basic concepts and quantitative prediction of the properties and rich behavior of diverse many-body systems ranging from inhomogeneous fluids, electrolytes and ionic liquids in micropores, colloidal dispersions, liquid crystals, polymer blends, lipid membranes, microemulsions, magnetic materials and high-temperature superconductors. All chapters are written by leading experts in the field and illustrated with tutorial examples for their practical applications to specific subjects. With emphasis placed on physical understanding rather than on rigorous mathematical derivations, the content is accessible to graduate students and researchers in the broad areas of materials science and engineering, chemistry, chemical and biomolecular engineering, applied mathematics, condensed-matter physics, without specific training in theoretical physics or calculus of variations.
Author: Jianzhong Wu
Publisher: Springer
ISBN: 9811025029
Category : Science
Languages : en
Pages : 331
Get Book Here
Book Description
This book presents tutorial overviews for many applications of variational methods to molecular modeling. Topics discussed include the Gibbs-Bogoliubov-Feynman variational principle, square-gradient models, classical density functional theories, self-consistent-field theories, phase-field methods, Ginzburg-Landau and Helfrich-type phenomenological models, dynamical density functional theory, and variational Monte Carlo methods. Illustrative examples are given to facilitate understanding of the basic concepts and quantitative prediction of the properties and rich behavior of diverse many-body systems ranging from inhomogeneous fluids, electrolytes and ionic liquids in micropores, colloidal dispersions, liquid crystals, polymer blends, lipid membranes, microemulsions, magnetic materials and high-temperature superconductors. All chapters are written by leading experts in the field and illustrated with tutorial examples for their practical applications to specific subjects. With emphasis placed on physical understanding rather than on rigorous mathematical derivations, the content is accessible to graduate students and researchers in the broad areas of materials science and engineering, chemistry, chemical and biomolecular engineering, applied mathematics, condensed-matter physics, without specific training in theoretical physics or calculus of variations.
Author: Andrei L. Tchougréeff
Publisher: Springer Science & Business Media
ISBN: 1402081898
Category : Science
Languages : en
Pages : 360
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Book Description
This is a self-contained advanced review offering step by step derivation of the consistent theoretical picture of hybrid modeling methods and the thorough analysis of the concepts and current practical methods of hybrid modeling based on this theory. The book presents its material in a sequential way paying attention both to the physical soundness of the approximations used and to the mathematical rigor necessary for practical developing of the robust modeling code.
Author: K. I. Ramachandran
Publisher: Springer Science & Business Media
ISBN: 3540773045
Category : Science
Languages : en
Pages : 405
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Book Description
The gap between introductory level textbooks and highly specialized monographs is filled by this modern textbook. It provides in one comprehensive volume the in-depth theoretical background for molecular modeling and detailed descriptions of the applications in chemistry and related fields like drug design, molecular sciences, biomedical, polymer and materials engineering. Special chapters on basic mathematics and the use of respective software tools are included. Numerous numerical examples, exercises and explanatory illustrations as well as a web site with application tools (http://www.amrita.edu/cen/ccmm) support the students and lecturers.
Author: Jianzhong Wu
Publisher: Springer
ISBN: 9789811096327
Category : Science
Languages : en
Pages : 324
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Book Description
This book presents tutorial overviews for many applications of variational methods to molecular modeling. Topics discussed include the Gibbs-Bogoliubov-Feynman variational principle, square-gradient models, classical density functional theories, self-consistent-field theories, phase-field methods, Ginzburg-Landau and Helfrich-type phenomenological models, dynamical density functional theory, and variational Monte Carlo methods. Illustrative examples are given to facilitate understanding of the basic concepts and quantitative prediction of the properties and rich behavior of diverse many-body systems ranging from inhomogeneous fluids, electrolytes and ionic liquids in micropores, colloidal dispersions, liquid crystals, polymer blends, lipid membranes, microemulsions, magnetic materials and high-temperature superconductors. All chapters are written by leading experts in the field and illustrated with tutorial examples for their practical applications to specific subjects. With emphasis placed on physical understanding rather than on rigorous mathematical derivations, the content is accessible to graduate students and researchers in the broad areas of materials science and engineering, chemistry, chemical and biomolecular engineering, applied mathematics, condensed-matter physics, without specific training in theoretical physics or calculus of variations.
Author: Jan H. Jensen
Publisher: CRC Press
ISBN: 1420075276
Category : Science
Languages : en
Pages : 192
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Book Description
Molecular modeling is becoming an increasingly important part of chemical research and education as computers become faster and programs become easier to use. The results, however, have not become easier to understand. Addressing the need for a "workshop-oriented" book, Molecular Modeling Basics provides the fundamental theory needed to understand
Author: Donald W. Rogers
Publisher: John Wiley & Sons
ISBN: 1118102231
Category : Science
Languages : en
Pages : 323
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Book Description
This book is a physical chemistry textbook that presents the essentials of physical chemistry as a logical sequence from its most modest beginning to contemporary research topics. Many books currently on the market focus on the problem sets with a cursory treatment of the conceptual background and theoretical material, whereas this book is concerned only with the conceptual development of the subject. Comprised of 19 chapters, the book will address ideal gas laws, real gases, the thermodynamics of simple systems, thermochemistry, entropy and the second law, the Gibbs free energy, equilibrium, statistical approaches to thermodynamics, the phase rule, chemical kinetics, liquids and solids, solution chemistry, conductivity, electrochemical cells, atomic theory, wave mechanics of simple systems, molecular orbital theory, experimental determination of molecular structure, and photochemistry and the theory of chemical kinetics.
Author: Carlo Cercignani
Publisher: Cambridge University Press
ISBN: 9780521659925
Category : Mathematics
Languages : en
Pages : 348
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Book Description
The aim of this book is to present the concepts, methods and applications of kinetic theory to rarefied gas dynamics. After introducing the basic tools, problems in plane geometry are treated using approximation techniques (perturbation and numerical methods). These same techniques are later used to deal with two- and three-dimensional problems. The models include not only monatomic but also polyatomic gases, mixtures, chemical reactions. A special chapter is devoted to evaporation and condensation phenomena. Each section is accompanied by problems which are mainly intended to demonstrate the use of the material in the text and to outline additional subjects, results and equations. This will help ensure that the book can be used for a range of graduate courses in aerospace engineering or applied mathematics.
Author: Fabien Gatti
Publisher: Springer Science & Business Media
ISBN: 3642452906
Category : Science
Languages : en
Pages : 281
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Book Description
This book focuses on current applications of molecular quantum dynamics. Examples from all main subjects in the field, presented by the internationally renowned experts, illustrate the importance of the domain. Recent success in helping to understand experimental observations in fields like heterogeneous catalysis, photochemistry, reactive scattering, optical spectroscopy, or femto- and attosecond chemistry and spectroscopy underline that nuclear quantum mechanical effects affect many areas of chemical and physical research. In contrast to standard quantum chemistry calculations, where the nuclei are treated classically, molecular quantum dynamics can cover quantum mechanical effects in their motion. Many examples, ranging from fundamental to applied problems, are known today that are impacted by nuclear quantum mechanical effects, including phenomena like tunneling, zero point energy effects, or non-adiabatic transitions. Being important to correctly understand many observations in chemical, organic and biological systems, or for the understanding of molecular spectroscopy, the range of applications covered in this book comprises broad areas of science: from astrophysics and the physics and chemistry of the atmosphere, over elementary processes in chemistry, to biological processes (such as the first steps of photosynthesis or vision). Nevertheless, many researchers refrain from entering this domain. The book "Molecular Quantum Dynamics" offers them an accessible introduction. Although the calculation of large systems still presents a challenge - despite the considerable power of modern computers - new strategies have been developed to extend the studies to systems of increasing size. Such strategies are presented after a brief overview of the historical background. Strong emphasis is put on an educational presentation of the fundamental concepts, so that the reader can inform himself about the most important concepts, like eigenstates, wave packets, quantum mechanical resonances, entanglement, etc. The chosen examples highlight that high-level experiments and theory need to work closely together. This book thus is a must-read both for researchers working experimentally or theoretically in the concerned fields, and generally for anyone interested in the exciting world of molecular quantum dynamics.
Author: G.G.N Angilella
Publisher: Springer
ISBN: 331972374X
Category : Technology & Engineering
Languages : en
Pages : 386
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Book Description
This book presents a collection of invited research and review contributions on recent advances in (mainly) theoretical condensed matter physics, theoretical chemistry, and theoretical physics. The volume celebrates the 90th birthday of N.H. March (Emeritus Professor, Oxford University, UK), a prominent figure in all of these fields. Given the broad range of interests in the research activity of Professor March, who collaborated with a number of eminent scientists in physics and chemistry, the volume embraces quite diverse topics in physics and chemistry, at various dimensions and energy scales. One thread connecting all these topics is correlation in aggregated states of matter, ranging from nuclear physics to molecules, clusters, disordered condensed phases such as the liquid state, and solid state physics, and the various phase transitions, both structural and electronic, occurring therein. A final chapter leaps to an even larger scale of matter aggregation, namely the universe and gravitation. A further no less important common thread is methodological, with the application of theoretical physics and chemistry, particularly density functional theory and statistical field theory, to both nuclear and condensed matter.
Author: Jianzhong Wu
Publisher: John Wiley & Sons
ISBN: 1394161425
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.
