Download or read book Molecular Simulation of Phase Equilibria for Complex Fluids Final Report written by and published by . This book was released on 1999 with total page 11 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Download or read book Molecular Simulation of Phase Equilibria for Complex Fluids Final Progress Report written by and published by . This book was released on 2003 with total page pages. Available in PDF, EPUB and Kindle. Book excerpt: The general area of this project is the development and application of molecular simulation methods for prediction of equilibrium properties of complex fluids. In the most recent project period, we focused on polar/ionic and surfactant systems. We have made considerable progress in developing novel algorithms to meet the computational challenges presented by the strong interactions in these systems, and have generated data for well-defined models that can be used to test theories and compare to experimental data.
Download or read book Exact Calculations of Phase and Membrane Equilibria for Complex Fluids by Monte Carlo Simulation Progress Report written by and published by . This book was released on 1992 with total page 12 pages. Available in PDF, EPUB and Kindle. Book excerpt: Objective is to develop molecular simulation techniques for phase equilibria in complex systems. The Gibbs ensemble Monte Carlo method was extended to obtain phase diagrams for highly asymmetric and ionic fluids. The modified Widom test particle technique was developed for chemical potentials of long polymeric molecules, and preliminary calculations of phase behavior of simple model homopolymers were performed.
Download or read book MOLECULAR SIMULATION OF PHASE EQUILIBRIA FOR COMPLEX FLUIDS written by and published by . This book was released on 2009 with total page 13 pages. Available in PDF, EPUB and Kindle. Book excerpt: The general area of this project was the development and application of novel molecular simulation methods for prediction of thermodynamic and structural properties of complex polymeric, surfactant and ionic fluids. Over this project period, we have made considerable progress in developing novel algorithms to meet the computational challenges presented by the strong or long-range interactions in these systems and have generated data for well-defined mod-els that can be used to test theories and compare to experimental data. Overall, 42 archival papers and many invited and contributed presentations and lectures have been based on work supported by this project. 6 PhD, 1 M.S. and 2 postdoctoral students have been associated with this work, as listed in the body of the report.
Download or read book Molecular Simulation of Fluids written by Richard J. Sadus and published by Elsevier. This book was released on 2002-05-17 with total page 644 pages. Available in PDF, EPUB and Kindle. Book excerpt: The aim of this book is to examine some of the important aspects of recent progress in the use of molecular simulation for investigating fluids. It encompasses both Monte Carlo and molecular dynamic techniques providing details of theory, algorithms and implementation.
Download or read book Exact Calculations of Phase and Membrane Equilibria for Complex Fluids by Monte Carlo Simulation written by and published by . This book was released on 1992 with total page 12 pages. Available in PDF, EPUB and Kindle. Book excerpt: Objective is to develop molecular simulation techniques for phase equilibria in complex systems. The Gibbs ensemble Monte Carlo method was extended to obtain phase diagrams for highly asymmetric and ionic fluids. The modified Widom test particle technique was developed for chemical potentials of long polymeric molecules, and preliminary calculations of phase behavior of simple model homopolymers were performed.
Download or read book Molecular Modeling at Interfaces written by and published by . This book was released on 2003 with total page pages. Available in PDF, EPUB and Kindle. Book excerpt: Molecular simulation is a very powerful technique that allows us to predict thermodynamic and transport properties of bulk and confined phases, as well as phase equilibria and interfacial properties. These properties are often crucial to the design of chemical and related industrial processes. Molecular simulation can predict these properties over a wide range of conditions, in contrast with experiments, which at extreme conditions (e.g., high temperature and/or high pressure) are often very difficult and in some cases dangerous. Further more, semi-empirical and empirical engineering models can frequently only be used for the specific systems to which they are fitted - that is, they are interpolative rather than predictive. Therefore molecular modeling methods, including simulation, can play a very useful role in the design of new processes, as well as the prediction of new phenomena. In this thesis, we applied molecular simulation methods to four separate problems: vapor-liquid equilibrium for a polarizable model of water, liquid-liquid interfacial properties, phase equilibrium in confined systems, and mechanical properties of nano scale systems. The first three problems imply the study of phases in equilibrium under different conditions. The most simple is the vapor-liquid equilibrium of a single component. Thermophysical properties such as coexistence densities, vapor pressure, surface tension, and interfacial thickness were obtained for a polarizable model of water and compared with other simpler potential models and experimental results. Using the same methodology, the interfacial properties of binary and ternary mixtures with polar and non-polar fluids exhibiting liquid-liquid equilibrium were studied. The dependence of the interfacial properties with increasing molecular size of one compound was studied. For ternary mixtures, the presence of a surfactant molecule was studied at different concentrations of the surfactant. Phase equilibria inside single carbon nanotubes were studied for single and binary aqueous systems, the coexistence liquid densities were calculated and compared with results of water in hydrophobic nanopores, and in the bulk. The phase equilibria behavior was studied indirectly in terms of the pressure inside the nanotube. Molecular simulation is a very suitable tool to study mechanical properties of systems at the nanoscale. The interlayer friction forces in double-wall carbonnanotubes were studied for systems with axial length up to 100 nm. The oscillatory behavior resulting when the inner tube is pulled out and released was studied as a function of nanotube length, temperature, and internal conformation. The latter enabled the study of systems with different degree of commensurability.
Download or read book Observation Prediction and Simulation of Phase Transitions in Complex Fluids written by Marc Baus and published by Springer. This book was released on 1995-03-31 with total page 664 pages. Available in PDF, EPUB and Kindle. Book excerpt: Observation, Prediction and Simulation of Phase Transitions in Complex Fluids presents an overview of the phase transitions that occur in a variety of soft-matter systems: colloidal suspensions of spherical or rod-like particles and their mixtures, directed polymers and polymer blends, colloid--polymer mixtures, and liquid-forming mesogens. This modern and fascinating branch of condensed matter physics is presented from three complementary viewpoints. The first section, written by experimentalists, emphasises the observation of basic phenomena (by light scattering, for example). The second section, written by theoreticians, focuses on the necessary theoretical tools (density functional theory, path integrals, free energy expansions). The third section is devoted to the results of modern simulation techniques (Gibbs ensemble, free energy calculations, configurational bias Monte Carlo). The interplay between the disciplines is clearly illustrated. For all those interested in modern research in equilibrium statistical mechanics.
Download or read book Exploring Phase Equilibria of Complex Fluids by Monte Carlo Simulations written by Marcus G. Martin and published by . This book was released on 1998 with total page 2 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Download or read book Energy Research Abstracts written by and published by . This book was released on 1995 with total page 782 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Download or read book Molecular Based Study of Fluid Phase Equilibria written by Dimitrios Michael Tsangaris and published by . This book was released on 1993 with total page 672 pages. Available in PDF, EPUB and Kindle. Book excerpt:
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.
Download or read book Final Report Molecular Simulations of Complex Fluids in Confined Geometrics written by and published by . This book was released on 2002 with total page 6 pages. Available in PDF, EPUB and Kindle. Book excerpt: This award supports collaborative research between Kansas State University and Sandia National Laboratories on the topic ''Molecular simulations of complex fluids in confined geometries.'' The objectives of this work are to develop new methodologies for fast and accurate simulations, and to apply simulations to various problems of interest to DOE. The success of this work will address several deficiencies in Sandia's capabilities in the area of molecular simulations. In addition, it provides educational opportunities for students and will enhance the science and technology capabilities at Kansas State through partnership with the national laboratories.
Download or read book High Pressure Fluid Phase Equilibria written by Ulrich K Deiters and published by Elsevier. This book was released on 2023-12-01 with total page 476 pages. Available in PDF, EPUB and Kindle. Book excerpt: High pressures play a more and more important role in modern technology. Examples are the supercritical fluid extraction of medical drugs and dyes from biological material, the handling of compressed or liquefied gases (including natural gas or hydrogen), the operation of modern thermal power plants, or various technical processes for controlled particle formation. High-Pressure Fluid Phase Equilibria, Second Edition enables understanding of the complicated phase behaviour that fluid or fluid mixtures (liquids, gases, or supercritical phases) can exhibit at elevated pressures. The underlying thermodynamic equations are explained, and robust algorithms for the computation of such equilibria (including solid–fluid equilibria) are proposed. Since the publication of the first edition of this book there have been many new developments, for instance differential equation methods for the computation of phase equilibria, accurate numerical differentiation, high-precision equations of state (e.g., the GERG model). Moreover, more detail and explanation has been added on important topics that were only briefly examined in the original book to better assist the reader, such as expansion processes and chemical reactions). The book remains invaluable as a single resource for grasping the intricacies of fluid phase behaviour. It enables readers to write or improve their own computer programs for the calculation of phase equilibria. It will appeal to graduate students of chemical engineering and university research staff involved in chemical engineering of supercritical fluids or the physical chemistry of fluids; the book can also serve as the basis of lectures or advanced students’ seminars. Comprehensively presents the complex world of phase equilibria (binary and ternary) and the various methods for computing phase equilibria, whilst carefully considering the relevant pressure and temperature ranges Introduces phase diagram classes, how to recognize them, and how to identify their characteristic features Presents rational nomenclature of binary fluid phase diagrams Includes problems and solutions for self-testing, exercises, or seminars New to this Edition: Presentation of the phase equilibria models is extended and expanded There are now more descriptions on more equations of state, especially the PCSAFT EoS Features new chapter on nonisothermal applications and chemically reactive systems and extensive updates and additions to all existing chapters
Download or read book Phase Equilibria for Complex Fluid Mixtures at High Pressures Development and Application of Continuous Thermodynamics written by Ronald L. Cotterman and published by . This book was released on 1985 with total page 502 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Download or read book Simulation Methods for the Phase Behavior of Complex Fluids written by Hyuntae Jung and published by . This book was released on 2020 with total page 0 pages. Available in PDF, EPUB and Kindle. Book excerpt: Computer simulations have been widely used in the the study of complex fluids to provide good consistency of macroscopic properties with experiments and understandings in the microscopic view. In the last 10 years, the rise in computing power with graphical processing units and modern data science techniques such as machine learning promote enormous improvements on molecular simulations for studies of complex phenomena which can be challenging, in particular, the phase behavior of complex mixtures. In this thesis, we propose several methods for obtaining phase coexistence of complex fluid mixtures and study phase behaviors of polymer solutions utilizing molecular simulations and a neural network technique. We develop a simulation method for getting phase coexistence from single cell simulations, which uses a spatial concentration autocorrelation function to spatially align instantaneous concentration profiles from different snapshots. Except in the neighborhood of the critical point, the Interface method shows excellent agreement with the phase diagrams of the Widom-Rowlinson model and the symmetric blends of freely jointed polymer molecules available from conventional methods. To obtain coexistence points even near the critical point, we propose a supervised machine learning framework fed by single cell simulation data to optimize convolutional neural network (CNN) filter size as one of hyperparameters. The CNN predictions with simulation data show good agreement with the phase boundary of references close to the critical point. Also, we found that understanding intermediate structures during a phase transition is important to consider them as training sets. Lastly, we study phase behaviors of poly(ethylene oxide) in imidazolium-based ionic liquids which have the unique low critical solubility temperature phase behavior. We use a hybrid simulation method composed of the Interface method and a neural network model to draw phase diagrams. As a result of prediction of critical points for various systems with substitution of H with CH3 on C2 position and different N-alkyl chain length of cation, our results agree with experimental results. Interestingly, a polymer chain near single C2 methylated cation is likely to form not only wrapping but also crown conformation which implies the entropic-driven phase separation.
Download or read book Report on Forum 2000 written by James C. Rainwater and published by . This book was released on 2001 with total page 128 pages. Available in PDF, EPUB and Kindle. Book excerpt:
