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Fluctuation Theory of Solutions

Applications in Chemistry, Chemical Engineering, and Biophysics

Edited by Paul E. Smith, Enrico Matteoli, John P. O' Connell

CRC Press – 2013 – 400 pages

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    978-1-43-989922-9
    February 22nd 2013

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 concentrations, and the types of molecules and their sizes. Fluctuation Theory of Solutions: Applications in Chemistry, Chemical Engineering, and Biophysics outlines the general concepts and theoretical basis of FST and provides a range of applications described by experts in chemistry, chemical engineering, and biophysics.

The book, which begins with a historical perspective and an introductory chapter, includes a basic derivation for more casual readers. It is then devoted to providing new and very recent applications of FST. The first application chapters focus on simple model, binary, and ternary systems, using FST to explain their thermodynamic properties and the concept of preferential solvation. Later chapters illustrate the use of FST to develop more accurate potential functions for simulation, describe new approaches to elucidate microheterogeneities in solutions, and present an overview of solvation in new and model systems, including those under critical conditions. Expert contributors also discuss the use of FST to model solute solubility in a variety of systems.

The final chapters present a series of biological applications that illustrate the use of FST to study cosolvent effects on proteins and their implications for protein folding. With the application of FST to study biological systems now well established, and given the continuing developments in computer hardware and software increasing the range of potential applications, FST provides a rigorous and useful approach for understanding a wide array of solution properties. This book outlines those approaches, and their advantages, across a range of disciplines, elucidating this robust, practical theory.

Contents

Fluctuation Solution Theory: A Primer

Paul E. Smith, Enrico Matteoli, and John P. O’Connell

Global and Local Properties of Mixtures: An Expanded Paradigm for the Study of Mixtures

Arieh Ben-Naim

Preferential Solvation in Mixed Solvents

Yizhak Marcus

Kirkwood–Buff Integrals in Fully Miscible Ternary Systems: Thermodynamic Data, Calculation, Representation, and Interpretation

Enrico Matteoli, Paolo Gianni, and Luciano Lepori

Accurate Force Fields for Molecular Simulation

Elizabeth A. Ploetz, Samantha Weerasinghe, Myungshim Kang, and Paul E. Smith

Fluctuation Solution Theory Properties from Molecular Simulation

Jens Abildskov, Rasmus Wedberg, and John P. O’Connell

Concentration Fluctuations and Microheterogeneity in Aqueous Mixtures: New Developments in Analogy with Microemulsions

Aurélien Perera

Solvation Phenomena in Dilute Solutions: Formal Results, Experimental Evidence, and Modeling Implications

Ariel A. Chialvo

Molecular Thermodynamic Modeling of Fluctuation Solution Theory Properties

John P. O’Connell and Jens Abildskov

Solubilities of Various Solutes in Multiple Solvents: A Fluctuation Theory Approach

Ivan L. Shulgin and Eli Ruckenstein

Why Is Fluctuation Solution Theory Indispensable for the Study of Biomolecules?

Seishi Shimizu

Osmophobics and Hydrophobics: The Changing Landscape of Protein Folding

Matthew Auton and B. Montgomery Pettitt

References

Index

Author Bio

Dr. Paul E. Smith is currently a full professor in chemistry at Kansas State University. His research interests have focused on the computer simulation of biological systems with an emphasis on preferential interactions, cosolvent effects on peptides and proteins, the design of improved force fields for simulation, and the statistical mechanics of solutions. He has published more than 100 papers in these areas.

Dr. Enrico Matteoli officially retired in 2011, but continues his studies through an associate researcher position at IPCF-CNR (Institute of Chemical-Physical Processes) of Pisa. During his research activity, he has devoted his attention to the following fields: experimental and statistical thermodynamics of mixtures and dilute solutions, theories and theoretical models of mixtures, and kinetics of organic reactions. The results of his work have been published in about 100 articles in international journals, 5 chapters in books, and 120 communications to international and national conferences.

Dr. John P. O’Connell is presently Harry Douglas Forsyth Professor at the University of Virginia. He has held visiting positions at Stanford University, Technical University of Denmark, Delft Technical University (NL), University of Canterbury (NZ), and Instituto Superior Tecnico (Lisbon). His research interests have included statistical mechanics, molecular simulation, and molecular thermodynamic modeling of chemical, electrolyte, and surfactant solutions, properties for computer-aided process design including carbon capture and thermochemical decomposition for hydrogen manufacture, adsorption and surface diffusion, chromatography for bioprocessing of proteins, and chemical engineering education. The results of his work have been published in more than 150 archival papers and book chapters, 5 coauthored books, and over 350 presentations to international conferences and academic, industrial, and governmental institutions in 25 countries.

Name: Fluctuation Theory of Solutions: Applications in Chemistry, Chemical Engineering, and Biophysics (Hardback)CRC Press 
Description: Edited by Paul E. Smith, Enrico Matteoli, John P. O' Connell. 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...
Categories: Biophysics, Physical Chemistry, Biochemistry