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Fundamentals of Inhomogeneous Fluids

Fundamentals of Inhomogeneous Fluids
Author: Douglas Henderson
Publisher: CRC Press
Total Pages: 624
Release: 2021-12-17
Genre: Science
ISBN: 1000148041

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A monograph examining recent progress in the field of inhomogeneous fluids, focusing on the theoretical - as well as experimental - techniques used. It presents the comprehensive theory of first-order phase transitions, including melting, and contains numerous figures, tables and display equations.;The contributors treat such subjects as: exact sum rules for inhomogenous fluids, explaining density functional and integral equation methods; exact solutions for two-dimensional homogeneous and inhomogeneous plasmas; current advances in the theory of interfacial electrochemistry; wetting experiments and the theory of wetting; freezing, with an emphasis on quantum systems and homogeneous nucleation in liquid-vapour and solid-liquid transitions; self-organizing liquids as well as kinetic phenomena in inhomogeneous fluids, using a modified Enskog theory.;Featuring over 1000 bibliographic citations, this volume is aimed at physical, surface, colloid and surfactant chemists; also physicists, electrochemists and graduate-level students in these disciplines.


Theory and Simulation of Hard-Sphere Fluids and Related Systems

Theory and Simulation of Hard-Sphere Fluids and Related Systems
Author: Angel Mulero
Publisher: Springer Science & Business Media
Total Pages: 568
Release: 2008-07-09
Genre: Science
ISBN: 3540787666

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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.


Density Functional Theory

Density Functional Theory
Author: Eberhard K.U. Gross
Publisher: Springer Science & Business Media
Total Pages: 674
Release: 2013-06-29
Genre: Science
ISBN: 1475799756

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The first Nato Advanced Studies Institute entirely devoted to density functional theory was held in Portugal in September 1983. The proceedings of this School, publis hed in early 1985, is still used as a standard reference covering the basic development of the theory and applications in atomic, molecular, solid state and nuclear physics. Ho wever, astonishing progress has been achieved in the intervening years: The foundations of the theory have been extended to cover excited states and time dependent problems more fully, density functional theory of classical liquids and superconducting systems has been addressed and extensions to relativistic, that is, field theoretical systems, as well as a more thorough discussion of magnetic field problems have been presented. In addition, new functionals have been devised, for instance under the heading of ge neralised gradient expansions, and the number of applications in the traditional fields has steadily increased, in particular in chemistry. Applications in new fields, as for instance the structure of atomic clusters and the marriage of density functional theory with molecular dynamics and simulated annealing, have provided additional impetus to the field of density functional theory.


Theory of Inhomogeneous Fluids

Theory of Inhomogeneous Fluids
Author: Eric J. Krebs
Publisher:
Total Pages: 99
Release: 2015
Genre: Density functionals
ISBN:

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This dissertation reports on the computational physics research in the area of inhomogeneous fluids. I first discuss the theory background for this work beginning with water, which is important for the two published articles that are presented in this work (Chapters 5 and 6). Next, I give a brief overview of statistical associating fluid theory (SAFT), and discuss each free energy term and how it contributes to the SAFT free energy. I also give a short history of density functional theory (DFT) and discuss fundamental measure theory (FMT). I then present a classical DFT for water along with simulation and compar- isons with analytic data. Next, an improvement on the classical DFT for water is presented with a modified association free energy term. This improved DFT is compared to the previous theory and displays an overall improvement. I present a soft sphere fluid theory based on soft fundamental measure theory with a Weeks-Chandler-Anderson (WCA) pair potential. I show that the results ofthis theory are as good as a Barker-Henderson hard sphere fluid for low densities and a range of temperatures. I then derive the potential for a soft wall composed of WCA particles which was used to test the soft fluid theory. Finally, I discuss a square well fluid theory that is currently incomplete. I present theory and up to our present work, display and discuss results, and mention possible problems.


A Concise Course on the Theory of Classical Liquids

A Concise Course on the Theory of Classical Liquids
Author: Andrés Santos
Publisher: Springer
Total Pages: 299
Release: 2016-05-13
Genre: Science
ISBN: 331929668X

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This short primer offers non-specialist readers a concise, yet comprehensive introduction to the field of classical fluids – providing both fundamental information and a number of selected topics to bridge the gap between the basics and ongoing research. In particular, hard-sphere systems represent a favorite playground in statistical mechanics, both in and out of equilibrium, as they represent the simplest models of many-body systems of interacting particles, and at higher temperature and densities they have proven to be very useful as reference systems for real fluids. Moreover, their usefulness in the realm of soft condensed matter has become increasingly recognized – for instance, the effective interaction among (sterically stabilized) colloidal particles can be tuned to almost perfectly match the hard-sphere model. These lecture notes present a brief, self-contained overview of equilibrium statistical mechanics of classical fluids, with special applications to both the structural and thermodynamic properties of systems made of particles interacting via the hard-sphere potential or closely related model potentials. In particular it addresses the exact statistical-mechanical properties of one-dimensional systems, the issue of thermodynamic (in)consistency among different routes in the context of several approximate theories, and the construction of analytical or semi-analytical approximations for the structural properties. Written pedagogically at the graduate level, with many figures, tables, photographs, and guided end-of-chapter exercises, this introductory text benefits students and newcomers to the field alike.


Variational Methods in Molecular Modeling

Variational Methods in Molecular Modeling
Author: Jianzhong Wu
Publisher: Springer
Total Pages: 324
Release: 2016-12-17
Genre: Science
ISBN: 9811025029

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This book presents tutorial overviews for many applications of variational methods to molecular modeling. Topics discussed include the Gibbs-Bogoliubov-Feynman variational principle, square-gradient models, classical density functional theories, self-consistent-field theories, phase-field methods, Ginzburg-Landau and Helfrich-type phenomenological models, dynamical density functional theory, and variational Monte Carlo methods. Illustrative examples are given to facilitate understanding of the basic concepts and quantitative prediction of the properties and rich behavior of diverse many-body systems ranging from inhomogeneous fluids, electrolytes and ionic liquids in micropores, colloidal dispersions, liquid crystals, polymer blends, lipid membranes, microemulsions, magnetic materials and high-temperature superconductors. All chapters are written by leading experts in the field and illustrated with tutorial examples for their practical applications to specific subjects. With emphasis placed on physical understanding rather than on rigorous mathematical derivations, the content is accessible to graduate students and researchers in the broad areas of materials science and engineering, chemistry, chemical and biomolecular engineering, applied mathematics, condensed-matter physics, without specific training in theoretical physics or calculus of variations.


Computational Approaches to Novel Condensed Matter Systems

Computational Approaches to Novel Condensed Matter Systems
Author: M.P. Das
Publisher: Springer Science & Business Media
Total Pages: 279
Release: 2013-06-29
Genre: Science
ISBN: 1475797915

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This volume contains the lectures given at the Third Gordon Godfrey International Workshop on Computational Approaches to Novel Condensed Matter Systems which was held at The University of New South Wales July 12-17, 1993. Lecturers from Asia, Australia, Europe and North America gave a total of twenty-nine lectures which were spread over the five days. Unfortunately we were not able to include in this volume the lectures of S. Das Sarma from the University of Maryland on "Non-Equilibrium Growth as a Self-Organised Phenomenon" due to constraints of time. The workshops have been held annually since 1991 in Sydney, each covering a novel research area in condensed matter physics that is of topical interest. Australia has a strong tradition of research in condensed matter physics. The workshops are jointly organised by the School of Physics at the University of New South Wales (Sydney) and the Department of Theoretical Physics, Research School of Physical Sciences and Engineering at the Australian National University (Canberra). The late Gordon God frey was an Associate Professor of Physics at the University of New South Wales. He bequeathed his estate for the promotion and teaching of theoretical physics within the university. The primary purpose of each workshop is to expose post-graduate students in physics to both informal interaction and formal lectures from recognised international leaders in topical research areas. Past experience has demonstrated again and again that to be informed about a new field there is no substitute for personal contact and interaction.


Observation, Prediction and Simulation of Phase Transitions in Complex Fluids

Observation, Prediction and Simulation of Phase Transitions in Complex Fluids
Author: Marc Baus
Publisher: Springer Science & Business Media
Total Pages: 669
Release: 2012-12-06
Genre: Science
ISBN: 9401100659

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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.


New Approaches to Problems in Liquid State Theory

New Approaches to Problems in Liquid State Theory
Author: Carlo Caccamo
Publisher: Springer Science & Business Media
Total Pages: 527
Release: 2012-12-06
Genre: Science
ISBN: 9401145644

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The theory of simple and complex fluids has made considerable recent progress, due to the emergence of new concepts and theoretical tools, and also to the availability of a large body of new experimental data on increas ingly complex systems, as well as far-reaching methodological developments in numerical simulations. This AS! aimed at providing a comprehensive overview of the most significant theoretical developments, supplemented by a few presentations of cutting-edge simulation and experimental work. The impact of the Institute in the overall landscape of Statistical Mechanics received an important recognition with its inclusion in the list of satellite events of STATPHYS20, the triennal international conference on Statistical Physics held in Paris in July 1998. These Proceedings contain the texts of the 13 Lecture Courses and 9 Invited Seminars delivered at Patti. Two clear trends emerge from these Proceedings: first, the diversity of new and unexpected theoretical results relating to classic models of liq uids, which have recently been subjected to fresh scrutiny; and secondly the parallel emergence of new concepts, models and methods, aimed at investigating complex fluids and phenomena, like the phase behaviour of fluids in pores, macromolecular assemblies, and the glass transition. Many of the new tools have their roots in traditional liquid state theory, and, in conjunction with fresh input from related fields, allow it wider applicability.