Molecular Models For Fluids

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Molecular Models for Fluids

Author : Klaus Lucas
Publisher : Cambridge University Press
ISBN 13 : 1139462202
Total Pages : 407 pages
Book Rating : 4.1/5 (394 download)

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Book Synopsis Molecular Models for Fluids by : Klaus Lucas

Download or read book Molecular Models for Fluids written by Klaus Lucas and published by Cambridge University Press. This book was released on 2007-01-22 with total page 407 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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.

Molecular Modeling and Simulation of Hydrogen Bonding Pure Fluids and Mixtures

Author : Thorsten Schnabel
Publisher : Logos Verlag Berlin GmbH
ISBN 13 : 3832519459
Total Pages : 174 pages
Book Rating : 4.8/5 (325 download)

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Book Synopsis Molecular Modeling and Simulation of Hydrogen Bonding Pure Fluids and Mixtures by : Thorsten Schnabel

Download or read book Molecular Modeling and Simulation of Hydrogen Bonding Pure Fluids and Mixtures written by Thorsten Schnabel and published by Logos Verlag Berlin GmbH. This book was released on 2008 with total page 174 pages. Available in PDF, EPUB and Kindle. Book excerpt:

A Simplified Molecular Model for Studying Vibration-dissociation Coupling in Fluid Flows

Author : Walter Albert Reinhardt
Publisher :
ISBN 13 :
Total Pages : 340 pages
Book Rating : 4.:/5 (31 download)

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Book Synopsis A Simplified Molecular Model for Studying Vibration-dissociation Coupling in Fluid Flows by : Walter Albert Reinhardt

Download or read book A Simplified Molecular Model for Studying Vibration-dissociation Coupling in Fluid Flows written by Walter Albert Reinhardt and published by . This book was released on 1969 with total page 340 pages. Available in PDF, EPUB and Kindle. Book excerpt: A simplified mathematical model is derived that is useful for studying the effects of vibration-dissociation coupling in fluid flows. The derivation is based on energy-moment procedure for simplifying the master equations. To obtain the model equations it is assumed that the vibrational energy can be approximated by the introduction of two vibrational temperatures. The effects of molecular anharmonicity are also accounted for in an approximate manner. The parameters contained within the equations are evaluated by making comparisons with experimental data. It is shown that the model contains the minimum required structure allowing favorable agreement with existing experimental data. Numerical solutions are given for the quasi-steady zone behind a normal shock wave, for the complete structure of a shock wave, and for nozzle flow. The results provide the appropriate pre-exponential temperature dependence of the effective dissociation rate, yield and induction time before dissociation is observed, and, in the case of expanding flow, yield one-fourth less effective relaxation time than the Landau-Teller theory. The thermodynamic quantities for the vibrational mode (partition function, internal energy, and specific heat) agree accurately with like quantities evaluated from spectroscopic data. By the introduction of appropriate assumptions it is shown that the equations reduce to a form identical to the Marrone-Treanor model except for a "truncation factor". When the vibrational temperatures are not large, the model is identical to that of Landau and Teller. The numerical procedure used to integrate the system of rate and flow equations is also described.

Molecular-based Study of Fluids

Author : J. M. Haile
Publisher :
ISBN 13 :
Total Pages : 544 pages
Book Rating : 4.3/5 (91 download)

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Book Synopsis Molecular-based Study of Fluids by : J. M. Haile

Download or read book Molecular-based Study of Fluids written by J. M. Haile and published by . This book was released on 1983 with total page 544 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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.

Intermolecular Forces

Author : Bernard Pullman
Publisher : Springer
ISBN 13 :
Total Pages : 588 pages
Book Rating : 4.X/5 (1 download)

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Book Synopsis Intermolecular Forces by : Bernard Pullman

Download or read book Intermolecular Forces written by Bernard Pullman and published by Springer. This book was released on 1981-08-31 with total page 588 pages. Available in PDF, EPUB and Kindle. Book excerpt: Proceedings of the 14th Jerusalem Symposium on Quantum Chemistry and Biochemistry, Jerusalem, Israel, April 13-16, 1981

Molecular Modeling Theory

Author : Randall T. Cygan
Publisher : Walter de Gruyter GmbH & Co KG
ISBN 13 : 1501508725
Total Pages : 544 pages
Book Rating : 4.5/5 (15 download)

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Book Synopsis Molecular Modeling Theory by : Randall T. Cygan

Download or read book Molecular Modeling Theory written by Randall T. Cygan and published by Walter de Gruyter GmbH & Co KG. This book was released on 2018-12-17 with total page 544 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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.

Variational Methods in Molecular Modeling

Author : Jianzhong Wu
Publisher : Springer
ISBN 13 : 9811025029
Total Pages : 331 pages
Book Rating : 4.8/5 (11 download)

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Book Synopsis Variational Methods in Molecular Modeling by : Jianzhong Wu

Download or read book Variational Methods in Molecular Modeling written by Jianzhong Wu and published by Springer. This book was released on 2016-12-17 with total page 331 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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.

University Physics

Author : Samuel J. Ling
Publisher :
ISBN 13 : 9789888407613
Total Pages : 818 pages
Book Rating : 4.4/5 (76 download)

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Book Synopsis University Physics by : Samuel J. Ling

Download or read book University Physics written by Samuel J. Ling and published by . This book was released on 2017-12-19 with total page 818 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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

Molecular Simulation of Fluids

Author : Richard J. Sadus
Publisher : Elsevier
ISBN 13 : 0323910556
Total Pages : 617 pages
Book Rating : 4.3/5 (239 download)

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Book Synopsis Molecular Simulation of Fluids by : Richard J. Sadus

Download or read book Molecular Simulation of Fluids written by Richard J. Sadus and published by Elsevier. This book was released on 2023-09-16 with total page 617 pages. Available in PDF, EPUB and Kindle. Book excerpt: Molecular simulation allows researchers unique insight into the structures and interactions at play in fluids. Since publication of the first edition of Molecular Simulation of Fluids, novel developments in theory, algorithms and computer hardware have generated enormous growth in simulation capabilities. This 2nd edition has been fully updated and expanded to highlight this recent progress, encompassing both Monte Carlo and molecular dynamic techniques, and providing details of theory, algorithms and both serial and parallel implementations. Beginning with a clear introduction and review of theoretical foundations, the book goes on to explore intermolecular potentials before discussing the calculation of molecular interactions in more detail. Monte Carlo simulation and integrators for molecular dynamics are then discussed further, followed by non-equilibrium molecular dynamics and molecular simulation of ensembles and phase equilibria. The use of object-orientation is examined in detail, with working examples coded in C++. Finally, practical parallel simulation algorithms are discussed using both MPI and GPUs, with the latter coded in CUDA. Drawing on the extensive experience of its expert author, Molecular Simulation of Fluids: Theory, Algorithms, Object-Orientation, and Parallel Computing 2nd Edition is a practical, accessible guide to this complex topic for all those currently using, or interested in using, molecular simulation to study fluids. - Fully updated and revised to reflect advances in the field, including new chapters on intermolecular potentials and parallel algorithms - Covers the application of both MPI and GPU programming to molecular simulation - Covers a wide range of simulation topics using both Monte Carlo and molecular dynamics approaches - Provides access to downloadable simulation code, including GPU code using CUDA, to encourage practice and support learning

Molecular Modeling of Geochemical Reactions

Author : James D. Kubicki
Publisher : John Wiley & Sons
ISBN 13 : 111884520X
Total Pages : 440 pages
Book Rating : 4.1/5 (188 download)

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Book Synopsis Molecular Modeling of Geochemical Reactions by : James D. Kubicki

Download or read book Molecular Modeling of Geochemical Reactions written by James D. Kubicki and published by John Wiley & Sons. This book was released on 2016-07-22 with total page 440 pages. Available in PDF, EPUB and Kindle. Book excerpt: Molecular processes in nature affect human health, the availability of resources and the Earth’s climate. Molecular modelling is a powerful and versatile toolbox that complements experimental data and provides insights where direct observation is not currently possible. Molecular Modeling of Geochemical Reactions: An Introduction applies computational chemistry to geochemical problems. Chapters focus on geochemical applications in aqueous, petroleum, organic, environmental, bio- and isotope geochemistry, covering the fundamental theory, practical guidance on applying techniques, and extensive literature reviews in numerous geochemical sub-disciplines. Topics covered include: • Theory and Methods of Computational Chemistry • Force Field Application and Development • Computational Spectroscopy • Thermodynamics • Structure Determination • Geochemical Kinetics This book will be of interest to graduate students and researchers looking to understand geochemical processes on a molecular level. Novice practitioners of molecular modelling, experienced computational chemists, and experimentalists seeking to understand this field will all find information and knowledge of use in their research.

Molecular Modeling for the Design of Novel Performance Chemicals and Materials

Author : Beena Rai
Publisher : CRC Press
ISBN 13 : 1439840784
Total Pages : 400 pages
Book Rating : 4.4/5 (398 download)

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Book Synopsis Molecular Modeling for the Design of Novel Performance Chemicals and Materials by : Beena Rai

Download or read book Molecular Modeling for the Design of Novel Performance Chemicals and Materials written by Beena Rai and published by CRC Press. This book was released on 2012-03-23 with total page 400 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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.

Foundations of Molecular Modeling and Simulation

Author : Edward J. Maginn
Publisher : Springer Nature
ISBN 13 : 9813366397
Total Pages : 228 pages
Book Rating : 4.8/5 (133 download)

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Book Synopsis Foundations of Molecular Modeling and Simulation by : Edward J. Maginn

Download or read book Foundations of Molecular Modeling and Simulation written by Edward J. Maginn and published by Springer Nature. This book was released on 2021-03-25 with total page 228 pages. Available in PDF, EPUB and Kindle. Book excerpt: This highly informative and carefully presented book comprises select proceedings of Foundation for Molecular Modelling and Simulation (FOMMS 2018). The contents are written by invited speakers centered on the theme Innovation for Complex Systems. It showcases new developments and applications of computational quantum chemistry, statistical mechanics, molecular simulation and theory, and continuum and engineering process simulation. This volume will serve as a useful reference to researchers, academicians and practitioners alike.

Molecules in Interaction with Surfaces and Interfaces

Author : Reinhold Haberlandt
Publisher : Springer Science & Business Media
ISBN 13 : 9783540205395
Total Pages : 546 pages
Book Rating : 4.2/5 (53 download)

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Book Synopsis Molecules in Interaction with Surfaces and Interfaces by : Reinhold Haberlandt

Download or read book Molecules in Interaction with Surfaces and Interfaces written by Reinhold Haberlandt and published by Springer Science & Business Media. This book was released on 2004-03-15 with total page 546 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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.

Viscoelasticity and Rheology

Author : Arthur S. Lodge
Publisher : Academic Press
ISBN 13 : 1483263355
Total Pages : 456 pages
Book Rating : 4.4/5 (832 download)

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Book Synopsis Viscoelasticity and Rheology by : Arthur S. Lodge

Download or read book Viscoelasticity and Rheology written by Arthur S. Lodge and published by Academic Press. This book was released on 2014-06-28 with total page 456 pages. Available in PDF, EPUB and Kindle. Book excerpt: Viscoelasticity and Rheology covers the proceedings of a symposium by the same title, conducted by the Mathematics Research Center held at the University of Wisconsin-Madison on October 16-18, 1984. The contributions to the symposium are divided into four broad categories, namely, experimental results, constitutive theories, mathematical analysis, and computation. This 16-chapter work begins with experimental topics, including the motion of bubbles in viscoelastic fluids, wave propagation in viscoelastic solids, flows through contractions, and cold-drawing of polymers. The next chapters covering constitutive theories explore the molecular theories for polymer solutions and melts based on statistical mechanics, the use and limitations of approximate constitutive theories, a comparison of constitutive laws based on various molecular theories, network theories and some of their advantages in relation to experiments, and models for viscoplasticity. These topics are followed by discussions of the existence, regularity, and development of singularities, change of type, interface problems in viscoelasticity, existence for initial value problems and steady flows, and propagation and development of singularities. The remaining chapters deal with the numerical simulation of flow between eccentric cylinders, flow around spheres and bubbles, the hole pressure problem, and a review of computational problems related to various constitutive laws. This book will prove useful to chemical engineers, researchers, and students.

Foundations of Molecular Modeling and Simulation

Author : Randall Q Snurr
Publisher : Springer
ISBN 13 : 9811011281
Total Pages : 176 pages
Book Rating : 4.8/5 (11 download)

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Book Synopsis Foundations of Molecular Modeling and Simulation by : Randall Q Snurr

Download or read book Foundations of Molecular Modeling and Simulation written by Randall Q Snurr and published by Springer. This book was released on 2016-06-01 with total page 176 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book is a collection of select proceedings of the FOMMS 2015 conference. FOMMS 2015 was the sixth triennial FOMMS conference showcasing applications of theory of computational quantum chemistry, molecular science, and engineering simulation. The theme of the 2015 meeting was on Molecular Modeling and the Materials Genome. This volume comprises chapters on many distinct applications of molecular modeling techniques. The content will be useful to researchers and students alike.

Water in Biological and Chemical Processes

Author : Biman Bagchi
Publisher : Cambridge University Press
ISBN 13 : 1107037298
Total Pages : 383 pages
Book Rating : 4.1/5 (7 download)

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Book Synopsis Water in Biological and Chemical Processes by : Biman Bagchi

Download or read book Water in Biological and Chemical Processes written by Biman Bagchi and published by Cambridge University Press. This book was released on 2013-11-14 with total page 383 pages. Available in PDF, EPUB and Kindle. Book excerpt: A unified overview of the dynamical properties of water and its unique and diverse role in biological and chemical processes.

Molecular Modeling

Author : Hans-Dieter Höltje
Publisher : John Wiley & Sons
ISBN 13 : 3527614761
Total Pages : 206 pages
Book Rating : 4.5/5 (276 download)

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Book Synopsis Molecular Modeling by : Hans-Dieter Höltje

Download or read book Molecular Modeling written by Hans-Dieter Höltje and published by John Wiley & Sons. This book was released on 2008-07-11 with total page 206 pages. Available in PDF, EPUB and Kindle. Book excerpt: Written by experienced experts in molecular modeling, this books describes the basics to the extent that is necessary if one wants to be able to reliably judge the results from molecular modeling calculations. Its main objective is the description of the various pitfalls to be avoided. Without unnecessary overhead it leads the reader from simple calculations on small molecules to the modeling of proteins and other relevant biomolecules. A textbook for beginners as well as an invaluable reference for all those dealing with molecular modeling in their daily work!