Author: Walter Gavan ChapmanPublisher:
ISBN:
Category :
Languages : en
Pages : 187
Book Description
Theory and Simulation of Associating Liquid Mixtures
Author: Walter Gavan ChapmanPublisher:
ISBN:
Category :
Languages : en
Pages : 187
Book Description
Theory and Simulation of Associating Liquid Mixtures
Author: W. Gavan ChapmanTheory and Simulation of Associating Fluids
Author: J. Karl JohnsonTheory and Simulation of Liquids and Liquid Mixtures
Author: Gayani Nadeera PallewelaPublisher:
ISBN:
Category :
Languages : en
Pages :
Book Description
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.
Perturbation Theories for the Thermodynamic Properties of Fluids and Solids
Author: J. R. SolanaPublisher: CRC Press
ISBN: 1439807752
Category : Science
Languages : en
Pages : 408
Book Description
This book, Perturbation Theories for the Thermodynamic Properties of Fluids and Solids, 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 text avoids complex theoretical derivations as much as possible. It begins with discussions of the nature of intermolecular forces and simple potential models. The book also presents a summary of statistical mechanics concepts and formulae. In addition, it reviews simulation techniques, providing background for the performance analyses of theories executed throughout the text using simulation data. Chapters describe integral equation theories, theoretical approaches for hard-sphere fluid or solid systems, and perturbation theories for simple fluids and solids for monocomponent and multicomponent systems. They also cover density functional theories for inhomogeneous systems and perturbative and nonperturbative approaches to describe the structure and thermodynamics of hard-body molecular fluids. The final chapter examines several more challenging systems, such as fluids near the critical point, liquid metals, molten salts, colloids, and aqueous protein solutions. This book offers a thorough account of the available equilibrium theories for the thermodynamic and structural properties of fluids and solids, with special focus on perturbation theories, emphasizing their applications, strengths, and weaknesses. 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.
Novel Approaches to the Structure and Dynamics of Liquids: Experiments, Theories and Simulations
Author: Jannis SamiosPublisher: Springer Science & Business Media
ISBN: 1402023847
Category : Science
Languages : en
Pages : 548
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.
Novel Approaches to the Structure and Dynamics of Liquids: Experiments, Theories and Simulations
Author: Jannis SamiosPublisher: Springer Science & Business Media
ISBN: 9781402018473
Category : Science
Languages : en
Pages : 564
Book Description
Proceedings of the NATO Advanced Study Institute, Rhodes, Greece from 6 to 15 September 2002
PE 2000
Author: Oliver PfohlPublisher: Herbert Utz Verlag
ISBN: 9783896757517
Category : Equations of state
Languages : en
Pages : 160
Book Description
Molecular Thermodynamics of Fluid-Phase Equilibria
Author: John M. PrausnitzPublisher: Pearson Education
ISBN: 0132440504
Category : Science
Languages : en
Pages : 1150
Book Description
The classic guide to mixtures, completely updated with new models, theories, examples, and data. Efficient separation operations and many other chemical processes depend upon a thorough understanding of the properties of gaseous and liquid mixtures. Molecular Thermodynamics of Fluid-Phase Equilibria, Third Edition is a systematic, practical guide to interpreting, correlating, and predicting thermodynamic properties used in mixture-related phase-equilibrium calculations. Completely updated, this edition reflects the growing maturity of techniques grounded in applied statistical thermodynamics and molecular simulation, while relying on classical thermodynamics, molecular physics, and physical chemistry wherever these fields offer superior solutions. Detailed new coverage includes: Techniques for improving separation processes and making them more environmentally friendly. Theoretical concepts enabling the description and interpretation of solution properties. New models, notably the lattice-fluid and statistical associated-fluid theories. Polymer solutions, including gas-polymer equilibria, polymer blends, membranes, and gels. Electrolyte solutions, including semi-empirical models for solutions containing salts or volatile electrolytes. Coverage also includes: fundamentals of classical thermodynamics of phase equilibria; thermodynamic properties from volumetric data; intermolecular forces; fugacities in gas and liquid mixtures; solubilities of gases and solids in liquids; high-pressure phase equilibria; virial coefficients for quantum gases; and much more. Throughout, Molecular Thermodynamics of Fluid-Phase Equilibria strikes a perfect balance between empirical techniques and theory, and is replete with useful examples and experimental data. More than ever, it is the essential resource for engineers, chemists, and other professionals working with mixtures and related processes.
Fluctuation Theory of Solutions
Author: Paul E. SmithPublisher: CRC Press
ISBN: 1439899231
Category : Medical
Languages : en
Pages : 383
Book Description
There are essentially two theories of solutions that can be considered exact: the McMillan-Mayer theory and Fluctuation Solution Theory (FST). The first is mostly limited to solutes at low concentrations, while FST has no such issue. It is an exact theory that can be applied to any stable solution regardless of the number of components and their co