Variational Methods in Molecular Modeling

Variational Methods in Molecular Modeling
Author: Jianzhong Wu
Publisher: Springer
Total Pages: 331
Release: 2016-12-17
Genre: Science
ISBN: 9811025029

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.

Hybrid Methods of Molecular Modeling

Hybrid Methods of Molecular Modeling
Author: Andrei L. Tchougréeff
Publisher: Springer Science & Business Media
Total Pages: 360
Release: 2008-08-01
Genre: Science
ISBN: 1402081898

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.

Computational Chemistry and Molecular Modeling

Computational Chemistry and Molecular Modeling
Author: K. I. Ramachandran
Publisher: Springer Science & Business Media
Total Pages: 405
Release: 2008-06-13
Genre: Science
ISBN: 3540773029

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.

Molecular Modeling and Simulation

Molecular Modeling and Simulation
Author: Tamar Schlick
Publisher: Springer Science & Business Media
Total Pages: 669
Release: 2013-04-18
Genre: Science
ISBN: 0387224645

Very broad overview of the field intended for an interdisciplinary audience; Lively discussion of current challenges written in a colloquial style; Author is a rising star in this discipline; Suitably accessible for beginners and suitably rigorous for experts; Features extensive four-color illustrations; Appendices featuring homework assignments and reading lists complement the material in the main text

Rarefied Gas Dynamics

Rarefied Gas Dynamics
Author: Carlo Cercignani
Publisher: Cambridge University Press
Total Pages: 348
Release: 2000-02-28
Genre: Mathematics
ISBN: 9780521659925

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.

Variational Methods in Molecular Modeling

Variational Methods in Molecular Modeling
Author: Jianzhong Wu
Publisher: Springer
Total Pages: 324
Release: 2018-07-07
Genre: Science
ISBN: 9789811096327

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.

Variational Views in Mechanics

Variational Views in Mechanics
Author: Paolo Maria Mariano
Publisher: Springer Nature
Total Pages: 315
Release: 2022-02-08
Genre: Mathematics
ISBN: 3030900517

This volume provides a timely survey of interactions between the calculus of variations and theoretical and applied mechanics. Chapters have been significantly expanded since preliminary versions appeared in a special issue of the Journal of Optimization Theory and Applications (184(1), 2020) on “Calculus of Variations in Mechanics and Related Fields”. The variety of topics covered offers researchers an overview of problems in mechanics that can be analyzed with variational techniques, making this a valuable reference for researchers in the field. It also presents ideas for possible future areas of research, showing how the mastery of these foundational mathematical techniques can be used for many exciting applications. Specific topics covered include: Topology optimization Identification of material properties Optimal control Plastic flows Gradient polyconvexity Obstacle problems Quasi-monotonicity Variational Views in Mechanics will appeal to researchers in mathematics, solid-states physics, and mechanical, civil, and materials engineering.

Molecular Quantum Dynamics

Molecular Quantum Dynamics
Author: Fabien Gatti
Publisher: Springer Science & Business Media
Total Pages: 281
Release: 2014-04-09
Genre: Science
ISBN: 3642452906

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.

Concise Physical Chemistry

Concise Physical Chemistry
Author: Donald W. Rogers
Publisher: John Wiley & Sons
Total Pages: 323
Release: 2011-03-31
Genre: Science
ISBN: 1118102231

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.

Quantum Mechanics of Molecular Rate Processes

Quantum Mechanics of Molecular Rate Processes
Author: Raphael D. Levine
Publisher: Courier Corporation
Total Pages: 351
Release: 2011-11-30
Genre: Science
ISBN: 048615064X

This survey of applications of the theory of collisions and rate processes to molecular problems explores collisions of molecules with internal structure, generalized Ehrenfest theorem, theory of reactive collisions, and role of symmetry. It also reviews partitioning technique, equivalent potentials and quasibound states, theory of direct reactions, more. 1969 edition.