Read Books Online and Download eBooks, EPub, PDF, Mobi, Kindle, Text Full Free.
Download Molecular Dynamics Simulations Of Simple Liquid Phase Chemical Reactions full books in PDF, epub, and Kindle. Read online Molecular Dynamics Simulations Of Simple Liquid Phase Chemical Reactions ebook anywhere anytime directly on your device. Fast Download speed and no annoying ads. We cannot guarantee that every ebooks is available!
Author : Jeffrey Keenan Brown
Publisher :
ISBN 13 :
Total Pages : 344 pages
Book Rating : 4.:/5 (29 download)
Download or read book Molecular Dynamics Simulations of Simple Liquid Phase Chemical Reactions written by Jeffrey Keenan Brown and published by . This book was released on 1987 with total page 344 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Author : Nicolas D. Winter
Publisher :
ISBN 13 :
Total Pages : 442 pages
Book Rating : 4.:/5 (73 download)
Download or read book Molecular Dynamics Simulations of Chemical Reactions at Liquid/vapor and Liquid/liquid Interfaces written by Nicolas D. Winter and published by . This book was released on 2006 with total page 442 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Author : Jannis Samios
Publisher : Springer Science & Business Media
ISBN 13 : 1402023847
Total Pages : 548 pages
Book Rating : 4.4/5 (2 download)
Download or read book Novel Approaches to the Structure and Dynamics of Liquids: Experiments, Theories and Simulations written by Jannis Samios and published by Springer Science & Business Media. This book was released on 2013-11-11 with total page 548 pages. Available in PDF, EPUB and Kindle. Book excerpt: The unique behavior of the "liquid state", together with the richness of phenomena that are observed, render liquids particularly interesting for the scientific community. Note that the most important reactions in chemical and biological systems take place in solutions and liquid-like environments. Additionally, liquids are utilized for numerous industrial applications. It is for these reasons that the understanding of their properties at the molecular level is of foremost interest in many fields of science and engineering. What can be said with certainty is that both the experimental and theoretical studies of the liquid state have a long and rich history, so that one might suppose this to be essentially a solved problem. It should be emphasized, however, that although, for more than a century, the overall scientific effort has led to a considerable progress, our understanding of the properties of the liquid systems is still incomplete and there is still more to be explored. Basic reason for this is the "many body" character of the particle interactions in liquids and the lack of long-range order, which introduce in liquid state theory and existing simulation techniques a number of conceptual and technical problems that require specific approaches. Also, many of the elementary processes that take place in liquids, including molecular translational, rotational and vibrational motions (Trans. -Rot. -Vib. coupling), structural relaxation, energy dissipation and especially chemical changes in reactive systems occur at different and/or extremely short timescales.
Author : David M. Heyes
Publisher : John Wiley & Sons
ISBN 13 :
Total Pages : 272 pages
Book Rating : 4.3/5 (91 download)
Download or read book The Liquid State written by David M. Heyes and published by John Wiley & Sons. This book was released on 1998 with total page 272 pages. Available in PDF, EPUB and Kindle. Book excerpt: Topics covered include basic theory, procedural aspects of implementation of basic equations on the computer and a review of recent applications in emerging areas of research.
Author : Michael P. Allen
Publisher : Oxford University Press
ISBN 13 : 0192524704
Total Pages : 640 pages
Book Rating : 4.1/5 (925 download)
Download or read book Computer Simulation of Liquids written by Michael P. Allen and published by Oxford University Press. This book was released on 2017-08-15 with total page 640 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book provides a practical guide to molecular dynamics and Monte Carlo simulation techniques used in the modelling of simple and complex liquids. Computer simulation is an essential tool in studying the chemistry and physics of condensed matter, complementing and reinforcing both experiment and theory. Simulations provide detailed information about structure and dynamics, essential to understand the many fluid systems that play a key role in our daily lives: polymers, gels, colloidal suspensions, liquid crystals, biological membranes, and glasses. The second edition of this pioneering book aims to explain how simulation programs work, how to use them, and how to interpret the results, with examples of the latest research in this rapidly evolving field. Accompanying programs in Fortran and Python provide practical, hands-on, illustrations of the ideas in the text.
Author : Jean-Pierre Hansen
Publisher : Elsevier
ISBN 13 : 0080455077
Total Pages : 430 pages
Book Rating : 4.0/5 (84 download)
Download or read book Theory of Simple Liquids written by Jean-Pierre Hansen and published by Elsevier. This book was released on 2006-02-08 with total page 430 pages. Available in PDF, EPUB and Kindle. Book excerpt: The third edition of Theory of Simple Liquids is an updated, advanced, but self-contained introduction to the principles of liquid-state theory. It presents the modern, molecular theory of the structural, thermodynamic interfacial and dynamical properties of the liquid phase of materials constituted of atoms, small molecules or ions. This book leans on concepts and methods form classical Statistical Mechanics in which theoretical predictions are systematically compared with experimental data and results from numerical simulations. The overall layout of the book is similar to that of the previous two editions however, there are considerable changes in emphasis and several key additions including: •up-to-date presentation of modern theories of liquid-vapour coexistence and criticality •areas of considerable present and future interest such as super-cooled liquids and the glass transition •the area of liquid metals, which has grown into a mature subject area, now presented as part of the chapter ionic liquids •Provides cutting-edge research in the principles of liquid-state theory •Includes frequent comparisons of theoretical predictions with experimental and simulation data •Suitable for researchers and post-graduates in the field of condensed matter science (Physics, Chemistry, Material Science), biophysics as well as those in the oil industry
Author : John Peter Bergsma
Publisher :
ISBN 13 :
Total Pages : 496 pages
Book Rating : 4.:/5 (318 download)
Download or read book Molecular Dynamics of Chemical Reactions in Solution written by John Peter Bergsma and published by . This book was released on 1986 with total page 496 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Author : Lichang Wang
Publisher : BoD – Books on Demand
ISBN 13 : 9535104438
Total Pages : 440 pages
Book Rating : 4.5/5 (351 download)
Download or read book Molecular Dynamics written by Lichang Wang and published by BoD – Books on Demand. This book was released on 2012-04-05 with total page 440 pages. Available in PDF, EPUB and Kindle. Book excerpt: Molecular Dynamics is a two-volume compendium of the ever-growing applications of molecular dynamics simulations to solve a wider range of scientific and engineering challenges. The contents illustrate the rapid progress on molecular dynamics simulations in many fields of science and technology, such as nanotechnology, energy research, and biology, due to the advances of new dynamics theories and the extraordinary power of today's computers. This first book begins with a general description of underlying theories of molecular dynamics simulations and provides extensive coverage of molecular dynamics simulations in nanotechnology and energy. Coverage of this book includes: Recent advances of molecular dynamics theory Formation and evolution of nanoparticles of up to 106 atoms Diffusion and dissociation of gas and liquid molecules on silicon, metal, or metal organic frameworks Conductivity of ionic species in solid oxides Ion solvation in liquid mixtures Nuclear structures
Author : Daniel Anthony Rose
Publisher :
ISBN 13 :
Total Pages : 320 pages
Book Rating : 4.:/5 (52 download)
Download or read book Molecular Dynamics Studies of Chemical Reactions at Solid-liquid Interfaces written by Daniel Anthony Rose and published by . This book was released on 1994 with total page 320 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Author : Henning Bockhorn
Publisher : Springer Science & Business Media
ISBN 13 : 3642045499
Total Pages : 345 pages
Book Rating : 4.6/5 (42 download)
Download or read book Micro and Macro Mixing written by Henning Bockhorn and published by Springer Science & Business Media. This book was released on 2009-12-26 with total page 345 pages. Available in PDF, EPUB and Kindle. Book excerpt: The homogenization of single phase gases or liquids with chemical reactive components by mixing belongs to one of the oldest basic operations applied in chemical engineering. The mixing process is used as an essential step in nearly all processes of the chemical industry as well as the pharmaceutical and food ind- tries. Recent experimentally and theoretically based results from research work lead to a fairly good prediction of the velocity fields in differend kinds of mixers, where as predictions of simultaneously proceeding homogeneous chemical re- tions, are still not reliable in a similar way. Therefore the design of equipment for mixing processes is still derived from measurements of the so called “mixing time” which is related to the applied methods of measurement and the special - sign of the test equipment itself. The cooperation of 17 research groups was stimulated by improved modern methods for experimental research and visualization, for simulations and nume- cal calculations of mixing and chemical reactions in micro and macro scale of time and local coordinates. The research work was financed for a six years period within the recently finished Priority Program of the German Research Foundation (DFG) named “Analysis, modeling and numerical prediction of flow-mixig with and without chemical reactions (SPP 1141)”. The objective of the investigations was to improve the prediction of efficiencies and selectivities of chemical re- tions on macroscopic scale.
Author : Jean-Pierre Hansen
Publisher : Academic Press
ISBN 13 : 012387033X
Total Pages : 637 pages
Book Rating : 4.1/5 (238 download)
Download or read book Theory of Simple Liquids written by Jean-Pierre Hansen and published by Academic Press. This book was released on 2013-08-12 with total page 637 pages. Available in PDF, EPUB and Kindle. Book excerpt: Comprehensive coverage of topics in the theory of classical liquids Widely regarded as the standard text in its field, Theory of Simple Liquids gives an advanced but self-contained account of liquid state theory within the unifying framework provided by classical statistical mechanics. The structure of this revised and updated Fourth Edition is similar to that of the previous one but there are significant shifts in emphasis and much new material has been added. Major changes and Key Features in content include: Expansion of existing sections on simulation methods, liquid-vapour coexistence, the hierarchical reference theory of criticality, and the dynamics of super-cooled liquids. New sections on binary fluid mixtures, surface tension, wetting, the asymptotic decay of pair correlations, fluids in porous media, the thermodynamics of glasses, and fluid flow at solid surfaces. An entirely new chapter on applications to 'soft matter' of a combination of liquid state theory and coarse graining strategies, with sections on polymer solutions and polymer melts, colloidal dispersions, colloid-polymer mixtures, lyotropic liquid crystals, colloidal dynamics, and on clustering and gelation. Expansion of existing sections on simulation methods, liquid-vapour coexistence, the hierarchian reference of criticality, and the dynamics of super-cooled liquids. New sections on binary fluid mixtures, surface tension, wetting, the asymptotic decay of pair correlations, fluids in porous media, the thermodynamics of glasses, and fluid flow at solid surfaces. An entirely new chapter on applications to 'soft matter' of a combination of liquid state theory and coarse graining strategies, with sections on polymer solutions and polymer melts, colloidal dispersions, colloid-polymer mixtures, lyotropic liquid crystals, colloidal dynamics, and on clustering and gelation.
Author : H. Ohtaki
Publisher : Elsevier
ISBN 13 : 1483291421
Total Pages : 361 pages
Book Rating : 4.4/5 (832 download)
Download or read book Structure and Dynamics of Solutions written by H. Ohtaki and published by Elsevier. This book was released on 2013-10-22 with total page 361 pages. Available in PDF, EPUB and Kindle. Book excerpt: Recent advances in the study of structural and dynamic properties of solutions have provided a molecular picture of solute-solvent interactions. Although the study of thermodynamic as well as electronic properties of solutions have played a role in the development of research on the rate and mechanism of chemical reactions, such macroscopic and microscopic properties are insufficient for a deeper understanding of fast chemical and biological reactions. In order to fill the gap between the two extremes, it is necessary to know how molecules are arranged in solution and how they change their positions in both the short and long range. This book has been designed to meet these criteria. It is possible to develop a sound microscopic picture for reaction dynamics in solution without molecular-level knowledge of how reacting ionic or neutral species are solvated and how rapidly the molecular environment is changing with time. A variety of actual examples is given as to how and when modern molecular approaches can be used to solve specific solution problems. The following tools are discussed: x-ray and neutron diffraction, EXAFS, and XANES, molecular dynamics and Monte Carlo computer simulations, Raman, infrared, NMR, fluorescence, and photoelectron emission spectroscopic methods, conductance and viscosity measurements, high pressure techniques, and statistical mechanics methods. Static and dynamic properties of ionic solvation, molecular solvation, ion-pair formation, ligand exchange reactions, and typical organic solvents are useful for bridging the gap between classical thermodynamic studies and modern single-molecule studies in the gas phase. The book will be of interest to solution, physical, inorganic, analytical and structural chemists as well as to chemical kineticists.
Author : William R. Smith
Publisher :
ISBN 13 :
Total Pages : 392 pages
Book Rating : 4.3/5 (91 download)
Download or read book Chemical Reaction Equilibrium Analysis written by William R. Smith and published by . This book was released on 1982-10-27 with total page 392 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.
Author : Kelly L. Fleming
Publisher :
ISBN 13 :
Total Pages : 91 pages
Book Rating : 4.:/5 (945 download)
Download or read book New Solution to an Old Problem written by Kelly L. Fleming and published by . This book was released on 2015 with total page 91 pages. Available in PDF, EPUB and Kindle. Book excerpt: The study of chemical reactions is a foundation of chemical engineering, yet there are limited ways to examine how their properties are influenced. Our research has explored the use of molecular simulation to characterize reaction properties in varying environments. First, we use the most common method, Quantum Mechanics (QM) with a Density Functional Theory (DFT) model to study the hydrolysis of a glyosidic bond, which is important for the breakdown of biomass. Previously unknown detailed mechanistic steps were found for the hydrolysis reaction. The reaction was subsequently simulated with a continuum model in several different acid solvents, and the reaction energetics were shown to be directly related to the inverse of the dielectric constant. However, the mechanistic details were unchanged. Based on the trend observed between acid solvents, we set out to learn more about the way the solvents affect reaction properties. In order to accurately determine how solvent molecules affect the reaction, they must be modeled explicitly, as opposed to a continuum model. In order to facilitate fast computation in a reasonable timeframe, we overcame computational limitations stemming from the explicit solvent molecules by pairing a multiscale modeling approach known as metadynamics with the Car Parrinello molecular dynamics method. We observed a stabilizing effect from the solvent. However, after several failed attempts to quantify the barrier heights, we discovered that this approach does not lead to reproducible or accurate estimates for reaction barriers, despite being the consensus approach in literature. Instead of purely using metadynamics, we demonstrated for the first time that a method called “MetaRates” can be used to make estimates of a chemical reaction rate. This was an exciting addition to a method that previously had not been used to study systems with ab initio potentials. In a detailed investigation, we were able to demonstrate that this method is successfully used to predict the energy barrier heights that match with quantum mechanics. Based on our work, we believe that MetaRates can be used to model more complex reactions, such as those taking place in enzymes, on surfaces, and in complex solvents like those we are interested in for continuing biomass reaction research.
Author : Robert Wyatt
Publisher : CRC Press
ISBN 13 : 9780824795382
Total Pages : 692 pages
Book Rating : 4.7/5 (953 download)
Download or read book Dynamics of Molecules and Chemical Reactions written by Robert Wyatt and published by CRC Press. This book was released on 1996-06-27 with total page 692 pages. Available in PDF, EPUB and Kindle. Book excerpt: Covers both molecular and reaction dynamics. The work presents important theroetical and computational approaches to the study of energy transfer within and between molecules, discussing the application of these approaches to problems of experimental interest. It also describes time-dependent and time-independent methods, variational and perturbative techniques, iterative and direct approaches, and methods based upon the use of physical grids of finite sets of basic function.
Author : M.P. Allen
Publisher : Springer Science & Business Media
ISBN 13 : 9401116792
Total Pages : 522 pages
Book Rating : 4.4/5 (11 download)
Download or read book Computer Simulation in Chemical Physics written by M.P. Allen and published by Springer Science & Business Media. This book was released on 2012-12-06 with total page 522 pages. Available in PDF, EPUB and Kindle. Book excerpt: Computer Simulation in Chemical Physics contains the proceedings of a NATO Advanced Study Institute held at CORISA, Alghero, Sardinia, in September 1992. In the five years that have elapsed since the field was last summarized there have been a number of remarkable advances which have significantly expanded the scope of the methods. Good examples are the Car--Parrinello method, which allows the study of materials with itinerant electrons; the Gibbs technique for the direct simulation of liquid--vapor phase equilibria; the transfer of scaling concepts from simulations of spin models to more complex systems; and the development of the configurational--biased Monte-Carlo methods for studying dense polymers. The field has also been stimulated by an enormous increase in available computing power and the provision of new software. All these exciting developments, an more, are discussed in an accessible way here, making the book indispensable reading for graduate students and research scientists in both academic and industrial settings.
Author :
Publisher :
ISBN 13 :
Total Pages : 840 pages
Book Rating : 4.3/5 (129 download)
Download or read book Energy Research Abstracts written by and published by . This book was released on 1990 with total page 840 pages. Available in PDF, EPUB and Kindle. Book excerpt:
