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Predictions Of Thermodynamic Properties Of Non Electrolyte Solutions With Molecular Dynamics Simulations
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Book Synopsis Predictions of Thermodynamic Properties of Non-electrolyte Solutions with Molecular Dynamics Simulations by : Ching-Lung Lin
Download or read book Predictions of Thermodynamic Properties of Non-electrolyte Solutions with Molecular Dynamics Simulations written by Ching-Lung Lin and published by . This book was released on 1993 with total page 376 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Book Synopsis Thermodynamic Properties of Nonelectrolyte Solutions by : William Acree
Download or read book Thermodynamic Properties of Nonelectrolyte Solutions written by William Acree and published by Academic Press. This book was released on 2012-12-02 with total page 319 pages. Available in PDF, EPUB and Kindle. Book excerpt: Thermodynamic Properties of Nonelectrolyte Solutions reviews several of the more classical theories on the thermodynamics of nonelectrolyte solutions. Basic thermodynamic principles are discussed, along with predictive methods and molecular thermodynamics. This book is comprised of 12 chapters; the first of which introduces the reader to mathematical relationships, such as concentration variables, homogeneous functions, Euler’s theorem, exact differentials, and method of least squares. The discussion then turns to partial molar quantities, ideal and nonideal solutions, and empirical expressions for predicting the thermodynamic properties of multicomponent mixtures from binary data. The chapters that follow explore binary and ternary mixtures containing only nonspecific interactions; the thermodynamic excess properties of liquid mixtures and ternary alcohol-hydrocarbon systems; and solubility behavior of nonelectrolytes. This book concludes with a chapter describing the use of gas-liquid chromatography in determining the activity coefficients of liquid mixtures and mixed virial coefficients of gaseous mixtures. This text is intended primarily for professional chemists and researchers, and is invaluable to students in chemistry or chemical engineering who have background in physical chemistry and classical thermodynamics.
Book Synopsis Properties of Aqueous Solutions of Electrolytes by : Ivan D. Zaytsev
Download or read book Properties of Aqueous Solutions of Electrolytes written by Ivan D. Zaytsev and published by CRC Press. This book was released on 1992-08-24 with total page 1784 pages. Available in PDF, EPUB and Kindle. Book excerpt: Properties of Aqueous Solutions of Electrolytes is a handbook that systematizes the information on physico-chemical parameters of multicomponent aqueous electrolyte solutions. This important data collection will be invaluable for developing new methods for more efficient chemical technologies, choosing optimal solutions for more effective methods of using raw materials and energy resources, and other such activities. This edition, the first available in English, has been substantially revised and augmented. Many new tables have been added because of a significantly larger list of electrolytes and their properties (electrical conductivity, boiling and freezing points, pressure of saturated vapors, activity and diffusion coefficients). The book is divided into two sections. The first section provides tables that list the properties of binary aqueous solutions of electrolytes, while the second section deals with the methods for calculating their properties in multicomponent systems. All values are given in PSI units or fractional and multiple units. Metrological characteristics of the experimental methods used for the determination of physico-chemical parameters are indicated as a relative error and those of the computational methods as a relative error or a root-mean square deviation.
Book Synopsis Thermodynamic and Transport Properties of Molecular Fluids by : Shuwen Yue
Download or read book Thermodynamic and Transport Properties of Molecular Fluids written by Shuwen Yue and published by . This book was released on 2021 with total page 0 pages. Available in PDF, EPUB and Kindle. Book excerpt: Molecular simulation predictions of thermodynamic and transport properties of fluids such as water, electrolyte solutions, and CO2 are of considerable interest to energy, environmental, and industrial applications. The reliability and accuracy of these predictions are contingent on the molecular models used in simulation. Here, we investigate the predictive capabilities of several classes of molecular models, from simple empirical force fields to high dimensional machine learning (ML) models, in order to provide insight on the necessary physics for representing complex fluids.We first evaluate empirically derived polarizable, non-polarizable, and scaled charge models in representing the dynamic properties of aqueous electrolyte solutions. While polarizability improves structural and dynamic predictions, there re- main insufficient physics for achieving quantitative accuracy. The advent of ML frameworks applied to molecular models has made way for far more descriptive representations of water and electrolyte solutions, combining ab initio levels of accuracy with classical level computational costs. However, the lack of explicit long-range interactions in ML models remains a fundamental caveat. We investigate the consequences of this localized representation for various thermodynamic regimes of water and electrolyte solutions. We then construct ML models based on the SCAN DFT functional for several species of alkali halide electrolyte solutions which give thermo- dynamic properties with excellent agreement with experiments and dynamic properties which significantly improve upon that of conventional empirical force fields. Finally, we constructed many-body polarizable models of CO2 and assessed the influence of functional form flexibility and training set quality on bulk thermodynamic properties.The results in this thesis illustrate the limitations and scope by which several classes of molecular models, from empirical force fields to ML models, can be utilized reliably. Additionally, new ML models of electrolyte solutions and CO2 constructed in this work provide promising avenues toward studying complex fluid behavior from first principles perspectives.
Book Synopsis A Molecular Approach to Electrolyte Solutions by : Kevin Leslie Gering
Download or read book A Molecular Approach to Electrolyte Solutions written by Kevin Leslie Gering and published by . This book was released on 1989 with total page 316 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Book Synopsis Classical Thermodynamics of Non-electrolyte Solutions by : Hendrick C. Van Ness
Download or read book Classical Thermodynamics of Non-electrolyte Solutions written by Hendrick C. Van Ness and published by . This book was released on 1964 with total page 186 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Book Synopsis Handbook of Aqueous Electrolyte Thermodynamics by : Joseph F. Zemaitis, Jr.
Download or read book Handbook of Aqueous Electrolyte Thermodynamics written by Joseph F. Zemaitis, Jr. and published by John Wiley & Sons. This book was released on 1986-06-15 with total page 883 pages. Available in PDF, EPUB and Kindle. Book excerpt: Expertise in electrolyte systems has become increasingly important in traditional CPI operations, as well as in oil/gas exploration and production. This book is the source for predicting electrolyte systems behavior, an indispensable "do-it-yourself" guide, with a blueprint for formulating predictive mathematical electrolyte models, recommended tabular values to use in these models, and annotated bibliographies. The final chapter is a general recipe for formulating complete predictive models for electrolytes, along with a series of worked illustrative examples. It can serve as a useful research and application tool for the practicing process engineer, and as a textbook for the chemical engineering student.
Book Synopsis Development of an Experimental Database and Theories for Prediction of Thermodynamic Properties of Aqueous Electrolytes and Nonelectrolytes of Geochemical Significance at Supercritical Temperatures and Pressures by :
Download or read book Development of an Experimental Database and Theories for Prediction of Thermodynamic Properties of Aqueous Electrolytes and Nonelectrolytes of Geochemical Significance at Supercritical Temperatures and Pressures written by and published by . This book was released on 1991 with total page 6 pages. Available in PDF, EPUB and Kindle. Book excerpt: Volumetric measurements have been completed for CH4, CO2, and H2S at temperatures from 25°C to 380°C and 2 or 3 pressures at each temperature. The H2S and CO2 solutions are stored in aluminized mylar bags in PVC pipes with water surrounding the bags at a pressure of several atmospheres. The methane is stored in a one liter autoclave with a sliding teflon piston engaging the sides of the autoclave which separates the standard methane solution from the pressurizing fluid. The solutions are prepared at 100 to 200 atmospheres and do not need to be re-standardized after each experiment. We also have some measurements on aqueous ammonia, boric acid, and acetic acid. Preliminary calculations of the free energy of methane in water at room temperature as a function of the model parameters for the methane have been finished. In preparation for these calculations, the theory and practice of the free energy perturbation calculations was reviewed. In molecular dynamics and Monte Carlo calculations a system does not immediately equilibrate to a change in the Hamiltonian, so that there is a time lag or a configuration number lag in the response of the system. These lags cause errors in free energy calculations. 4 refs.
Book Synopsis Prediction of Thermodynamic Properties of Aqueous Electrolyte Solutions by : Hee-taik Kim
Download or read book Prediction of Thermodynamic Properties of Aqueous Electrolyte Solutions written by Hee-taik Kim and published by . This book was released on 1988 with total page 392 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Book Synopsis Molecular Thermodynamics of Electrolyte Solutions by : Lloyd L. Lee
Download or read book Molecular Thermodynamics of Electrolyte Solutions written by Lloyd L. Lee and published by World Scientific. This book was released on 2008 with total page 264 pages. Available in PDF, EPUB and Kindle. Book excerpt: The introductory textbook provides an update on electrolyte thermodynamics with a molecular perspective. It is eminently suited as an introduction to the solution thermodynamics of ionic mixtures at the undergraduate and graduate level. It is also invaluable for the understanding and design in the engineering of natural gas treating and adsorption refrigeration with electrolytes.
Book Synopsis Thermodynamic Properties of Aqueous Non-electrolyte Solutions by : David J. T. Hill
Download or read book Thermodynamic Properties of Aqueous Non-electrolyte Solutions written by David J. T. Hill and published by . This book was released on 1965 with total page 162 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Book Synopsis Thermodynamic Properties of Nonelectrolyte Solutions by : WE Acree (Jr)
Download or read book Thermodynamic Properties of Nonelectrolyte Solutions written by WE Acree (Jr) and published by . This book was released on 1984 with total page pages. Available in PDF, EPUB and Kindle. Book excerpt:
Book Synopsis Thermodynamic Functions for Non-electrolyte Solutions by : Donald Burton Myers
Download or read book Thermodynamic Functions for Non-electrolyte Solutions written by Donald Burton Myers and published by . This book was released on 1964 with total page 290 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Book Synopsis Modeling of Thermodynamic Properties in Biological Solutions by : Luca F. Cameretti
Download or read book Modeling of Thermodynamic Properties in Biological Solutions written by Luca F. Cameretti and published by Cuvillier Verlag. This book was released on 2009 with total page 151 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Book Synopsis Fundamentals and Practice in Statistical Thermodynamics by : Jianzhong Wu
Download or read book Fundamentals and Practice in Statistical Thermodynamics written by Jianzhong Wu and published by John Wiley & Sons. This book was released on 2024-08-20 with total page 773 pages. Available in PDF, EPUB and Kindle. Book excerpt: Bridge the gap between thermodynamic theory and engineering practice with this essential textbook Thermodynamics is a discipline which straddles the fields of chemistry, physics, and engineering, and has long been a mainstay of undergraduate and graduate curricula. Conventional thermodynamics courses, however, often ignore modern developments in statistical mechanics, such as molecular simulation methods, cooperative phenomena, phase transitions, universality, as well as liquid-state and polymer theories, despite their close relevance to both fundamental research and engineering practice. Fundamentals and Practice in Statistical Thermodynamics fills this gap with an essential book that applies up-to-date statistical-mechanical techniques to address the most crucial thermodynamics problems found in chemical and materials systems. It is ideally suited to introduce a new generation of researchers and molecular engineers to modern thermodynamic topics with numerous cutting-edge applications. From Fundamentals and Practice in Statistical Thermodynamics readers will also find: An introduction to statistical-mechanical methods including molecular dynamics simulation, Monte Carlo simulation, as well as the molecular theories of phase transitions, classical fluids, electrolyte solutions, polymeric materials, and more Illustrative examples and exercise problems with solutions to facilitate student understanding Supplementary online materials covering the basics of quantum mechanics, density functional theory, variational principles of classical mechanics, intermolecular interactions, and many more subjects Fundamentals and Practice in Statistical Thermodynamics is ideal for graduate and advanced undergraduate students in chemical engineering, biomolecular engineering, environmental engineering, materials science and engineering, and all related scientific subfields of physics and chemistry.
Book Synopsis Theory of Solutions by : John G. Kirkwood
Download or read book Theory of Solutions written by John G. Kirkwood and published by CRC Press. This book was released on 2001-12 with total page 320 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Book Synopsis Journal of Research of the National Bureau of Standards by : United States. National Bureau of Standards
Download or read book Journal of Research of the National Bureau of Standards written by United States. National Bureau of Standards and published by . This book was released on 1988 with total page 608 pages. Available in PDF, EPUB and Kindle. Book excerpt:
