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Author : Kenji Kiyohara
Publisher :
ISBN 13 :
Total Pages : 234 pages
Book Rating : 4.E/5 ( download)
Download or read book A Study of Vapor-liquid Equilibria of Polarizable Fluids by Monte Carlo Simulation written by Kenji Kiyohara and published by . This book was released on 1997 with total page 234 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Author : Beena Rai
Publisher : CRC Press
ISBN 13 : 1439840784
Total Pages : 400 pages
Book Rating : 4.4/5 (398 download)
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.
Author : Keith E. Gubbins
Publisher : Taylor & Francis
ISBN 13 : 9789056990053
Total Pages : 568 pages
Book Rating : 4.9/5 (9 download)
Download or read book Molecular Simulation and Industrial Applications written by Keith E. Gubbins and published by Taylor & Francis. This book was released on 1996 with total page 568 pages. Available in PDF, EPUB and Kindle. Book excerpt: First published in 2004. Routledge is an imprint of Taylor & Francis, an informa company.
Author :
Publisher :
ISBN 13 :
Total Pages : 806 pages
Book Rating : 4.3/5 (91 download)
Download or read book Dissertation Abstracts International written by and published by . This book was released on 2004 with total page 806 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Author : Richard J. Sadus
Publisher : Elsevier
ISBN 13 : 0323910556
Total Pages : 617 pages
Book Rating : 4.3/5 (239 download)
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
Author : Philippe Ungerer
Publisher : Editions TECHNIP
ISBN 13 : 9782710808589
Total Pages : 318 pages
Book Rating : 4.8/5 (85 download)
Download or read book Applications of Molecular Simulation in the Oil and Gas Industry written by Philippe Ungerer and published by Editions TECHNIP. This book was released on 2005 with total page 318 pages. Available in PDF, EPUB and Kindle. Book excerpt: Molecular simulation is an emerging technology for determining the properties of many systems that are of interest to the oil and gas industry, and more generally to the chemical industry. Based on a universally accepted theoretical background, molecular simulation accounts for the precise structure of molecules in evaluating their interactions. Taking advantage of the availability of powerful computers at moderate cost, molecular simulation is now providing reliable predictions in many cases where classical methods (such as equations of state or group contribution methods) have limited prediction capabilities. This is particularly useful for designing processes involving toxic components, extreme pressure conditions, or adsorption selectivity in microporous adsorbents. Molecular simulation moreover provides a detailed understanding of system behaviour. As illustrated by their award from the American Institute of Chemical Engineers for the best overall performance at the Fluid Simulation Challenge 2004, the authors are recognized experts in Monte Carlo simulation techniques, which they use to address equilibrium properties. This book presents these techniques in sufficient detail for readers to understand how simulation works, and describes many applications for industrially relevant problems. The book is primarily dedicated to chemical engineers who are not yet conversant with molecular simulation techniques. In addition, specialists in molecular simulation will be interested in the large scope of applications presented (including fluid properties, fluid phase equilibria, adsorption in zeolites, etc.).Contents: 1. Introduction. 2. Basics of Molecular Simulation. 3. Fluid Phase Equilibria and Fluid Properties. 4. Adsorption. 5. Conclusion and Perspectives. Appendix
Author : Barbara Kirchner
Publisher : Springer Science & Business Media
ISBN 13 : 3642249671
Total Pages : 333 pages
Book Rating : 4.6/5 (422 download)
Download or read book Multiscale Molecular Methods in Applied Chemistry written by Barbara Kirchner and published by Springer Science & Business Media. This book was released on 2012-01-25 with total page 333 pages. Available in PDF, EPUB and Kindle. Book excerpt: First-Principles-Based Multiscale, Multiparadigm Molecular Mechanics and Dynamics Methods for Describing Complex Chemical Processes, by A. Jaramillo-Botero, R. Nielsen, R. Abrol, J. Su, T. Pascal, J. Mueller and W. A. Goddard.- Dynamic QM/MM: A Hybrid Approach to Simulating Gas–Liquid Interactions, by S. Yockel and G. C. Schatz.- Multiscale Modelling in Computational Heterogeneous Catalysis, by F. J. Keil.- Real-World Predictions from Ab Initio Molecular Dynamics Simulations, by B. Kirchner, P. J. di Dio and J. Hutter.- Nanoscale Wetting Under Electric Field from Molecular Simulations, by C. D. Daub, D. Bratko and A. Luzar.- Molecular Simulations of Retention in Chromatographic Systems: Use of Biased Monte Carlo Techniques to Access Multiple Time and Length Scales, by J. L. Rafferty, J. I. Siepmann, M. R. Schure.- Thermodynamic Properties for Applications in Chemical Industry via Classical Force Fields, by G. Guevara-Carrion, H. Hasse and J. Vrabec.- Multiscale Approaches and Perspectives to Modeling Aqueous Electrolytes and Polyelectrolytes, by L. Delle Site, C. Holm and N. F. A. van der Vegt.- Coarse-Grained Modeling for Macromolecular Chemistry, by H. A. Karimi-Varzaneh and F. Müller-Plathe.-
Author : National Institute of Standards and Technology (U.S.)
Publisher :
ISBN 13 :
Total Pages : 1162 pages
Book Rating : 4.3/5 (243 download)
Download or read book Publications of the National Institute of Standards and Technology ... Catalog written by National Institute of Standards and Technology (U.S.) and published by . This book was released on 1994 with total page 1162 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Author :
Publisher :
ISBN 13 :
Total Pages : 568 pages
Book Rating : 4.3/5 (91 download)
Download or read book Physics Briefs written by and published by . This book was released on 1994 with total page 568 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Author : L. Venkatakrishnan
Publisher : Springer Nature
ISBN 13 : 9811551839
Total Pages : 555 pages
Book Rating : 4.8/5 (115 download)
Download or read book Proceedings of 16th Asian Congress of Fluid Mechanics written by L. Venkatakrishnan and published by Springer Nature. This book was released on 2021-02-03 with total page 555 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book includes select papers presented during the 16th Asian Congress of Fluid Mechanics, held in JNCASR, Bangalore, and presents the latest developments in computational, experimental and theoretical research as well as industrial and technological advances. This book is of interest to researchers working in the field of fluid mechanics.
Author : Peter T. Cummings
Publisher :
ISBN 13 :
Total Pages : 362 pages
Book Rating : 4.F/5 ( download)
Download or read book Foundations of Molecular Modeling and Simulation written by Peter T. Cummings and published by . This book was released on 2001 with total page 362 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Author : American Institute of Chemical Engineers
Publisher :
ISBN 13 :
Total Pages : 374 pages
Book Rating : 4.3/5 (91 download)
Download or read book AIChE Symposium Series written by American Institute of Chemical Engineers and published by . This book was released on 2001 with total page 374 pages. Available in PDF, EPUB and Kindle. Book excerpt:
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)
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.
Author : Edward J. Maginn
Publisher : Springer Nature
ISBN 13 : 9813366397
Total Pages : 228 pages
Book Rating : 4.8/5 (133 download)
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.
Author :
Publisher :
ISBN 13 :
Total Pages : 468 pages
Book Rating : 4.3/5 (91 download)
Download or read book Bulletin of Chemical Thermodynamics written by and published by . This book was released on 1987 with total page 468 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Author :
Publisher :
ISBN 13 :
Total Pages : 806 pages
Book Rating : 4.3/5 (91 download)
Download or read book American Doctoral Dissertations written by and published by . This book was released on 1997 with total page 806 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Author : United States. National Bureau of Standards. Technical Information and Publications Division
Publisher :
ISBN 13 :
Total Pages : 844 pages
Book Rating : 4.3/5 (91 download)
Download or read book Catalog of National Bureau of Standards Publications, 1966-1976 written by United States. National Bureau of Standards. Technical Information and Publications Division and published by . This book was released on 1978 with total page 844 pages. Available in PDF, EPUB and Kindle. Book excerpt:
