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.

Density Functional Theory (DFT) is a powerful technique for calculating and comprehending the molecular and electrical structure of atoms, molecules, clusters, and solids. Its use is based not only on the capacity to calculate the molecular characteristics of the species of interest but also on the provision of interesting concepts that aid in a better understanding of the chemical reactivity of the systems under study. This book presents examples of recent advances, new perspectives, and applications of DFT for the understanding of chemical reactivity through descriptors forming the basis of Conceptual DFT as well as the application of the theory and its related computational procedures in the determination of the molecular properties of different systems of academic, social, and industrial interest.

This book covers the theory and applications of continuum solvation models. The main focus is on the quantum-mechanical version of these models, but classical approaches and combined or hybrid techniques are also discussed. Devoted to solvation models in which reviews of the theory, the computational implementation Solvation continuum models are treated using the different points of view from experts belonging to different research fields Can be read at two levels: one, more introductive, and the other, more detailed (and more technical), on specific physical and numerical aspects involved in each issue and/or application Possible limitations or incompleteness of models is pointed out with, if possible, indications of future developments Four-colour representation of the computational modeling throughout.

Published under the asspices of both IUPAC and its affiliated body, the International Association of Chemical Thermodynamics (IACT), this book will serve as a guide to scientists or technicians who use equations of state for fluids. Concentrating on the application of theory, the practical use of each type of equation is discussed and the strengths and weaknesses of each are addressed. It includes material on the equations of state for chemically reacting and non-equilibrium fluids which have undergone significant developments and brings up to date the equations of state for fluids and fluid mixtures. Applied Thermodynamics of Fluids addresses the need of practitioners within academia, government and industry by assembling an international team of distinguished experts to provide each chapter. The topics presented in the book are important to the energy business, particularly the hydroncarbon economy and the development of new power sources and are also significant for the application of liquid crystals and ionic liquids to commericial products. This reference will be useful for post graduate researchers in the fields of chemical engineering, mechanical engineering, chemistry and physics.

Computer simulation is an essential tool in studying the chemistry and physics of liquids. Simulations allow us to develop models and to test them against experimental data. This book is an introduction and practical guide to the molecular dynamics and Monte Carlo methods.