Theory and Simulation of Associating Liquid Mixtures PDF Download

Author: Walter Gavan Chapman
Publisher:
ISBN:
Category :
Languages : en
Pages : 187

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Author: Gayani Nadeera Pallewela
Publisher:
ISBN:
Category :
Languages : en
Pages :

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Kirkwood Buff (KB) theory is one of the most important theories of solutions. The theory can relate integrals over radial (pair) distribution functions (rdfs) in the grand canonical ensemble to common thermodynamic properties. An inversion of the KB theory has been proposed by Ben-Naim and this has led to the wide spread popularity of KB theory. The idea of the KB inversion procedure is to calculate KB integrals from available thermodynamic properties. The KB theory can be used to validate the force field (ff) parameters used in molecular dynamics simulations. We have tested a series of small molecule ff parameters using KB theory that consists of both atom centered partial atomic charges and extra charge sites. The results indicate that using extra charge sites, derived from QM calculations, does not necessarily provide a more accurate representation of condensed phase properties. A further study aimed at an ongoing project of deriving new biomolecular ff parameters based on KB theory, has developed ff parameters for esters in order to represent the ester conjugation of the phospholipid molecule. The models were further tested against experimental properties. Preferential solvation (PS) is an important concept of solution mixtures that can be described using KB theory. The difference between local composition and bulk composition in solution mixtures leads to the concept of PS. A generalized explanation based on local mole fractions was derived by Ben-Naim using KB theory. However, the original expressions have been modified over years. Here, we propose a new approach based on local volume fractions to explore PS in binary and ternary solution mixtures. Experimental and simulation data were used to examine different approaches to PS. A relationship between the rdf and the triplet distribution function can be obtained using the Kirkwood Superposition Approximation (KSA). A combination of Fluctuation Solution Theory and experimental rdfs are used to examine the KSA at a series of state points for pure water. The accuracy of several other approximate relationships between the pair and triplet correlation functions was also investigated and are in good agreement for regions of the phase diagram where the compressibility is small.

Author: Angel Mulero
Publisher: Springer
ISBN: 3540787674
Category : Science
Languages : en
Pages : 568

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Hard spheres and related objects (hard disks and mixtures of hard systems) are paradigmatic systems: indeed, they have served as a basis for the theoretical and numerical development of a number of fields, such as general liquids and fluids, amorphous solids, liquid crystals, colloids and granular matter, to name but a few. The present volume introduces and reviews some important basics and progress in the study of such systems. Their structure, thermodynamic properties, equations of state, as well as kinetic and transport properties are considered from different and complementary points of view. This book addresses graduate students, lecturers as well as researchers in statistical mechanics, physics of liquids, physical chemistry and chemical engineering.

Author: Jean-Pierre Hansen
Publisher: Academic Press
ISBN: 012387033X
Category : Science
Languages : en
Pages : 637

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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: W. Gavan Chapman
Publisher:
ISBN:
Category :
Languages : en
Pages : 170

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Author: Jean-Pierre Hansen
Publisher: Elsevier
ISBN: 0080571018
Category : Science
Languages : en
Pages : 569

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Book Description
This book gives a comprehensive and up-to-date treatment of the theory of "simple" liquids. The new second edition has been rearranged and considerably expanded to give a balanced account both of basic theory and of the advances of the past decade. It presents the main ideas of modern liquid state theory in a way that is both pedagogical and self-contained. The book should be accessible to graduate students and research workers, both experimentalists and theorists, who have a good background in elementary mechanics. - Compares theoretical deductions with experimental results - Molecular dynamics - Monte Carlo computations - Covers ionic, metallic, and molecular liquids

Author: Jannis Samios
Publisher: Springer Science & Business Media
ISBN: 1402023847
Category : Science
Languages : en
Pages : 548

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Book Description
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: Michael P. Allen
Publisher: Oxford University Press
ISBN: 0192524704
Category : Science
Languages : en
Pages : 640

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Book Description
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: J. R. Solana
Publisher: CRC Press
ISBN: 1439807760
Category : Science
Languages : en
Pages : 400

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Perturbation theory forms an important basis for predicting the thermodynamic characteristics of real fluids and solids. This book provides a comprehensive review of current perturbation theories-as well as integral equation theories and density functional theories-for the equilibrium thermodynamic and structural properties of classical systems. Emphasizing practical applications, the book avoids complex theoretical derivations as much as possible. Appropriate for experienced researchers as well as postgraduate students, the text presents a wide-ranging yet detailed view and provides a useful guide to the application of the theories described.

Author: Jean-Pierre Hansen
Publisher: Elsevier
ISBN: 0080455077
Category : Science
Languages : en
Pages : 430

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Book Description
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