Predictions of Thermodynamic Properties of Non-electrolyte Solutions with Molecular Dynamics Simulations PDF Download
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Author: Ching-Lung Lin
Publisher:
ISBN:
Category :
Languages : en
Pages : 376
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Book Description
Author: Ching-Lung Lin
Publisher:
ISBN:
Category :
Languages : en
Pages : 376
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Book Description
Author: William Acree
Publisher: Academic Press
ISBN: 032314067X
Category : Science
Languages : en
Pages : 319
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Book Description
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.
Author: Ivan D. Zaytsev
Publisher: CRC Press
ISBN: 9780849393143
Category : Science
Languages : en
Pages : 1784
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Book Description
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.
Author: Shuwen Yue
Publisher:
ISBN:
Category :
Languages : en
Pages : 0
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Book Description
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.
Author: Kevin Leslie Gering
Publisher:
ISBN:
Category : Electrolyte solutions
Languages : en
Pages : 316
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Book Description
Author: Hendrick C. Van Ness
Publisher:
ISBN:
Category : Solution (Chemistry)
Languages : en
Pages : 186
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Book Description
Author: Joseph F. Zemaitis, Jr.
Publisher: John Wiley & Sons
ISBN: 0816903506
Category : Technology & Engineering
Languages : en
Pages : 883
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Book Description
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.
Author:
Publisher:
ISBN:
Category :
Languages : en
Pages : 6
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Book Description
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.
Author: Hee-taik Kim
Publisher:
ISBN:
Category : Electrolyte solutions
Languages : en
Pages : 392
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Book Description
Author: Lloyd L. Lee
Publisher: World Scientific
ISBN: 9812814183
Category : Science
Languages : en
Pages : 264
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Book Description
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.
