Molecular Models For Fluids
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| Author | : Klaus Lucas |
| Publisher | : Cambridge University Press |
| Total Pages | : 407 |
| Release | : 2007-01-22 |
| Genre | : Technology & Engineering |
| ISBN | : 1139462202 |
This book presents the development of modern molecular models for fluids from the interdisciplinary fundamentals of classical and statistical mechanics, of electrodynamics and of quantum mechanics. The concepts and working equations of the various fields are briefly derived and illustrated in the context of understanding the properties of molecular systems. Special emphasis is devoted to the quantum mechanical basis, since this is used throughout in the calculation of the molecular energy of a system. The book is application oriented. It stresses those elements that are essential for practical model development. The fundamentals are then used to derive models for various types of applications. Finally, equation of state models are presented based on quantum chemically based models for the intermolecular potential energy and perturbation theory. The book is suited for graduate courses in chemical and mechanical engineering, physics and chemistry, but may also, by proper selection, be found useful on the undergraduate level.
| Author | : Thorsten Schnabel |
| Publisher | : Logos Verlag Berlin GmbH |
| Total Pages | : 174 |
| Release | : 2008 |
| Genre | : |
| ISBN | : 3832519459 |
| Author | : Randall T. Cygan |
| Publisher | : Walter de Gruyter GmbH & Co KG |
| Total Pages | : 544 |
| Release | : 2018-12-17 |
| Genre | : Science |
| ISBN | : 1501508725 |
Volume 42 of Reviews in Mineralogy and Geochemistry covers the Applications in the Geosciences via Molecular Modeling Theory. We hope the content of this review volume will help the interested reader to quickly develop an appreciation for the fundamental theories behind the molecular modeling tools and to become aware of the limits in applying these state-of-the-art methods to solve geosciences problems. The review chapters in this volume were the basis for a short course on molecular modeling theory jointly sponsored by the Geochemical Society (GS) and the Mineralogical Society of America (MSA) May 18-20, 2001 in Roanoke, Virginia which was held prior to the 2001 Goldschmidt Conference in nearby Hot Springs, Virginia.
| Author | : Bernard Pullman |
| Publisher | : Springer |
| Total Pages | : 588 |
| Release | : 1981-08-31 |
| Genre | : Science |
| ISBN | : |
Proceedings of the 14th Jerusalem Symposium on Quantum Chemistry and Biochemistry, Jerusalem, Israel, April 13-16, 1981
| 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.
| Author | : J. M. Haile |
| Publisher | : |
| Total Pages | : 544 |
| Release | : 1983 |
| Genre | : Science |
| ISBN | : |
Good,No Highlights,No Markup,all pages are intact, Slight Shelfwear,may have the corners slightly dented, may have slight color changes/slightly damaged spine.
| Author | : Samuel J. Ling |
| Publisher | : |
| Total Pages | : 818 |
| Release | : 2017-12-19 |
| Genre | : Science |
| ISBN | : 9789888407613 |
University Physics is designed for the two- or three-semester calculus-based physics course. The text has been developed to meet the scope and sequence of most university physics courses and provides a foundation for a career in mathematics, science, or engineering. The book provides an important opportunity for students to learn the core concepts of physics and understand how those concepts apply to their lives and to the world around them. Due to the comprehensive nature of the material, we are offering the book in three volumes for flexibility and efficiency. Coverage and Scope Our University Physics textbook adheres to the scope and sequence of most two- and three-semester physics courses nationwide. We have worked to make physics interesting and accessible to students while maintaining the mathematical rigor inherent in the subject. With this objective in mind, the content of this textbook has been developed and arranged to provide a logical progression from fundamental to more advanced concepts, building upon what students have already learned and emphasizing connections between topics and between theory and applications. The goal of each section is to enable students not just to recognize concepts, but to work with them in ways that will be useful in later courses and future careers. The organization and pedagogical features were developed and vetted with feedback from science educators dedicated to the project. VOLUME II Unit 1: Thermodynamics Chapter 1: Temperature and Heat Chapter 2: The Kinetic Theory of Gases Chapter 3: The First Law of Thermodynamics Chapter 4: The Second Law of Thermodynamics Unit 2: Electricity and Magnetism Chapter 5: Electric Charges and Fields Chapter 6: Gauss's Law Chapter 7: Electric Potential Chapter 8: Capacitance Chapter 9: Current and Resistance Chapter 10: Direct-Current Circuits Chapter 11: Magnetic Forces and Fields Chapter 12: Sources of Magnetic Fields Chapter 13: Electromagnetic Induction Chapter 14: Inductance Chapter 15: Alternating-Current Circuits Chapter 16: Electromagnetic Waves
| Author | : Beena Rai |
| Publisher | : CRC Press |
| Total Pages | : 400 |
| Release | : 2012-03-23 |
| Genre | : Science |
| ISBN | : 1439840784 |
Molecular modeling (MM) tools offer significant benefits in the design of industrial chemical plants and material processing operations. While the role of MM in biological fields is well established, in most cases MM works as an accessory in novel products/materials development rather than a tool for direct innovation. As a result, MM engineers and practitioners are often seized with the question: "How do I leverage these tools to develop novel materials or chemicals in my industry?" Molecular Modeling for the Design of Novel Performance Chemicals and Materials answers this important question via a simple and practical approach to the MM paradigm. Using case studies, it highlights the importance and usability of MM tools and techniques in various industrial applications. The book presents detailed case studies demonstrating diverse applications such as mineral processing, pharmaceuticals, ceramics, energy storage, electronic materials, paints, coatings, agrochemicals, and personal care. The book is divided into themed chapters covering a diverse range of industrial case studies, from pharmaceuticals to cement. While not going too in-depth into fundamental aspects, the book covers almost all paradigms of MM, and references are provided for further learning. The text includes more than 100 color illustrations of molecular models.
| Author | : Reinhold Haberlandt |
| Publisher | : Springer Science & Business Media |
| Total Pages | : 546 |
| Release | : 2004-03-15 |
| Genre | : Technology & Engineering |
| ISBN | : 9783540205395 |
The study of the interaction of molecules with surfaces and interfaces is of great importance for the understanding of adsorption and catalysis on solid surfaces, the complex properties of molecules on fluid interfaces and the relationship between structure and functionality in macromolecular biological systens. It is the aim of this volume to present and analyse in a comprehensive and accesible way the methodical achievements and the recent proress in this field. The broadness of both scope and selection of the topics should help in particular non-expert readers to become familiar with this exciting field of research.
| Author | : Jean-Louis Rivail |
| Publisher | : Springer |
| Total Pages | : 524 |
| Release | : 2015-10-13 |
| Genre | : Science |
| ISBN | : 3319216260 |
This multi-author contributed volume includes methodological advances and original applications to actual chemical or biochemical phenomena which were not possible before the increased sophistication of modern computers. The chapters contain detailed reviews of the developments of various computational techniques, used to study complex molecular systems such as molecular liquids and solutions (particularly aqueous solutions), liquid-gas, solid-gas interphase and biomacromolecular systems. Quantum modeling of complex molecular systems is a useful resource for graduate students and fledgling researchers and is also an excellent companion for research professionals engaged in computational chemistry, material science, nanotechnology, physics, drug design, and molecular biochemistry.
