Molecular Theory Of Solutions General Concepts For Structure And Dynamics

Multicomponent solutions with solvents, cosolvents, solutes and ions reveal a plethora of interesting effects. In recent years, the underlying molecular mechanisms have received much attention because they can significantly influence the dynamic and structural properties of solutions on large time and length scales. A deeper understanding of these mechanisms is therefore of fundamental importance for the tailor-made use of liquid formulations. Molecular Theory of Solutions presents basic concepts from modern molecular theories of solutions in order to rationalize the underlying structural and dynamic effects. After a general introduction into the properties of solutions and solvation mechanisms, basic concepts from thermodynamics, statistical mechanics and molecular theories of solutions are reviewed alongside important experimental observations. The book then goes on to discuss basic principles of hydrodynamics and transport theory, with the corresponding outcomes used to highlight various concepts for the theoretical study of effective charge transport, electrokinetic flows and hydrodynamic interactions. The influence of external electric fields in terms of electrokinetic transport, as well as ion correlations, are also highlighted. Basic methods and models for particle-based computer simulation approaches at various length and time scales are then introduced, providing insight into how molecular theories of solutions and simulations can be combined to produce more accurate theories and a more reliable description of solution effects. Drawing on the knowledge of its expert author, Molecular Theory of Solutions is a useful guide to the structural and dynamic properties of solutions for all those working directly or indirectly with soft matter theory, multicomponent and electrolyte solutions, molecular theories of solution, solvation science, dynamic and structural correlations, and the use of computer simulations for the study of these effects. Collates discussion of both dynamic and structural effects in a single volume Highlights contemporary computational approaches and discusses the benefits and drawbacks of novel research tools Provides foundational guidance on solution and solvation science

This book presents new and updated developments in the molecular theory of mixtures and solutions. It is based on the theory of Kirkwood and Buff which was published more than fifty years ago. This theory has been dormant for almost two decades. It has recently become a very powerful and general tool to analyze, study and understand any type of mixtures from the molecular, or the microscopic point of view. The traditional approach to mixture has been, for many years, based on the study of excess thermodynamic quantities. This provides a kind of global information on the system. The new approach provides information on the local properties of the same system. Thus, the new approach supplements and enriches our information on mixtures and solutions.

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.

The rivers run into the sea, yet the sea is not full Ecclesiastes What is quantum chemistry? The straightforward answer is that it is what quan tum chemists do. But it must be admitted, that in contrast to physicists and chemists, "quantum chemists" seem to be a rather ill-defined category of scientists. Quantum chemists are more or less physicists (basically theoreticians), more or less chemists, and by and large, computationists. But first and foremost, we, quantum chemists, are conscious beings. We may safely guess that quantum chemistry was one of the first areas in the natural sciences to lie on the boundaries of many disciplines. We may certainly claim that quantum chemists were the first to use computers for really large scale calculations. The scope of the problems which quantum chemistry wishes to answer and which, by its unique nature, only quantum chemistry can answer is growing daily. Retrospectively we may guess that many of those problems meet a daily need, or are say, technical in some sense. The rest are fundamental or conceptual. The daily life of most quantum chemists is usually filled with grasping the more or less technical problems. But it is at least as important to devote some time to the other kind of problems whose solution will open up new perspectives for both quantum chemistry itself and for the natural sciences in general.

The second edition of Spencer's Chemistry: Structure and Dynamics has been the most successful reform project published for the General Chemistry course. The authors have revised the text, by building on the recommendations of the ACS's Task Force on the General Chemistry Curriculum and suggestions from the adopters of the first edition. This innovative text provides a fifteen-chapter introduction to the fundamental concepts of Chemistry. A collection of additional topics at the end of each chapter allow instructors to supplement and tailor their courses according to individual need. Three major themes link the content of the book: the process of science, the relationship between molecular structure and physical/chemical properties, and the relationship between the microscopic and macroscopic levels.

A concise description of models and quantitative parameters in structural chemistry and their interrelations, with 280 tables and >3000 references giving the most up-to-date experimental data on energy characteristics of atoms, molecules and crystals (ionisation potentials, electron affinities, bond energies, heats of phase transitions, band and lattice energies), optical properties (refractive index, polarisability), spectroscopic characteristics and geometrical parameters (bond distances and angles, coordination numbers) of substances in gaseous, liquid and solid states, in glasses and melts, for various thermodynamic conditions. Systems of metallic, covalent, ionic and van der Waals radii, effective atomic charges and other empirical and semi-empirical models are critically revised. Special attention is given to new and growing areas: structural studies of solids under high pressures and van der Waals molecules in gases. The book is addressed to researchers, academics, postgraduates and advanced-course students in crystallography, materials science, physical chemistry of solids.

This book is for engineers and students to solve issues concerning the fluidized bed systems. It presents an analysis that focuses directly on the problem of predicting the fluid dynamic behavior which empirical data is limited or unavailable. The second objective is to provide a treatment of computational fluidization dynamics that is readily accessible to the non-specialist. The approach adopted in this book, starting with the formulation of predictive expressions for the basic conservation equations for mass and momentum using kinetic theory of granular flow. The analyses presented in this book represent a body of simulations and experiments research that has appeared in numerous publications over the last 20 years. This material helps to form the basis for university course modules in engineering and applied science at undergraduate and graduate level, as well as focused, post-experienced courses for the process, and allied industries.

In a living body, a variety of molecules are working in a concerted manner to maintain its life, and to carry forward the genetic information from generation to generation. A key word to understand such processes is "water," which plays an essential role in life phenomena. This book sheds light on life phenomena, which are woven by biomolecules as warp and water as weft, by means of statistical mechanics of molecular liquids, the RISM and 3D-RISM theories, both in equilibrium and non-equilibrium. A considerable number of pages are devoted to basics of mathematics and physics, so that students who have not majored in physics may be able to study the book by themselves. The book will also be helpful to those scientists seeking better tools for the computer-aided-drug-discovery. Explains basics of the statistical mechanics of molecular liquids, or RISM and 3D-RISM theories, and its application to water. Provides outline of the generalized Langevin theory and the linear response theory, and its application to dynamics of water. Applies the theories to functions of biomolecular systems. Applies the theories to the computer aided drug design. Provides a perspective for future development of the method.