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Hydration and Intermolecular Interaction: Infrared Investigations with Polyelectrolyte Membranes focuses on the intriguing possibilities of ion-exchange resins. This book explains that water-containing ionized resins are unique models of electrolyte solutions that enable the study of water behavior in the solvation sphere without interference from the bulk of solvent. The topics discussed include assignment of the IR bands, free water molecule, electron structure of the anions in the salts, and removal of antisymmetric stretching vibration. The measurements on polystyrenesulfonic acid as a function of degree of hydration, preparation of membranes for IR spectroscopy, and IR investigations at low temperatures are also deliberated. This publication is beneficial to chemists, electrochemists, and spectroscopists.
The interaction of water at organic surfaces or interfaces is of fundamental and technological interest and importance in chemistry, physics and biology. Progress towards an in-depth, molecular interpretation of the structure and dynamics of interfacial water needs a range of novel experimental and simulation techniques. We are now reaching the stage at which we understand, at the molecular level, the mutual perturbation at a macromolecule/water interface. The aims of this book are to provide with a comprehensive background to the properties of bulk water at the microscopic level and with a substantial account of the theoretical and experimental contributions which have been done to understand the role of water in various systems from some model systems to the more complex ones such as the biological systems.
Hydration of anions, particularly halide ions, presents a particularly challenging problem where due to strong intermolecular interactions the ion can significantly alter the hydrogen bonding network of water. The extent to which varies greatly depending on the nature of ion-water interactions. An accurate description of the interplay between ion-water and water-water interactions is necessary to achieve a molecular level understanding of ion hydration. In this work, we present a bottom-up analysis of the structure, energetics, vibrational spectroscopy and hydrogen bond arrangement of small halide-water clusters (X-(H2O)n, X- = F-, Cl-, Br-, I-) using state-of-the-art computational chemistry tools. We begin by developing ab initio based many-body potential energy functions PEFs, called MB-nrg, for describing halide-water intermolecular interactions that include many-body effects for all system sizes by taking into account explicitly the two-body and three-body interactions, and all higher order interactions implicitly through a mean field approximation. To directly probe the strength of halide-water intermolecular interactions, full dimensional vibrational spectra are calculated for both X-(H2O) and X-(D2O) dimers at the quantum-mechanical level. Followed by an analysis of the structure, hydrogen bond arrangement and temperature dependent dynamics of the I-(H2O)2 and I-(D2O)2 through quantum path integral molecular dynamics simulations. Tunneling pathways leading hydrogen bond rearrangement were identified and the corresponding tunneling splitting patterns were calculated using the ring polymer instanton method. Finally, we studied the structural, thermodynamic and spectroscopic properties of small X-(H2O)n clusters where X- = F-, Cl-, Br-, I-), n=3-6, using replica exchange molecular dynamics simulations. Across all sizes, fluoride-water clusters exhibit qualitatively different structures and properties compared to the chloride-, bromide- and iodide-water clusters which, on the other hand, are found to be similar to each other. This is a direct consequence of the exceptionally strong fluoride-water intermolecular interactions, which significantly affect the water-water hydrogen bonding strength and arrangement in the vicinity. Through extensive comparisons between the MB-nrg PEFs and classical polarizable force fields and approximate ab initio methods like density functional theory and MP2, our results emphasize the importance of an accurate description of the quantum mechanical many-body intermolecular interactions for a robust molecular level understanding of halide ion hydration. Follow-up studies of larger cluster sizes will focus on the evolution of the hydration shells in a systematic way.
Technological and computational advances in the past decade have meant a vast increase in the study of crystalline matter in both organic, inorganic and organometallic molecules. These studies revealed information about the conformation of molecules and their coordination geometry as well as the role of intermolecular interactions in molecular packing especially in the presence of different intermolecular interactions in solids. This resulting knowledge plays a significant role in the design of improved medicinal, mechanical, and electronic properties of single and multi-component solids in their crystalline state. Understanding Intermolecular Interactions in the Solid State explores the different techniques used to investigate the interactions, including hydrogen and halogen bonds, lone pair–pi, and pi–pi interactions, and their role in crystal formation. From experimental to computational approaches, the book covers the latest techniques in crystallography, ranging from high pressure and in situ crystallization to crystal structure prediction and charge density analysis. Thus this book provides a strong introductory platform to those new to this field and an overview for those already working in the area. A useful resource for higher level undergraduates, postgraduates and researchers across crystal engineering, crystallography, physical chemistry, solid-state chemistry, supramolecular chemistry and materials science.
The workshop on "The structure of small molecules and ions" was held at the Neve-Han guest house, near Jerusalem, Israel on December 13 to 18 in mem ory of the late Professor Itzhak Plesser. Professor Plesser played a central role in the research done both at the Weizmann Institute and at Argonne National Laboratories on the "Coulomb explosion" method. His friends honored his memory by organizing a meeting in which subjects related to Plesser's interests would be discussed. Just a week be fore the conference started we were struck by another tragedy -the death of our graduate student Ms. Hana Kovner, who participated in many of the Coulomb explosion experiments at the Weizmann Institute. We would like to dedicate these proceedings to her memory as well. The goal of the workshop was to bring together chemists and physicists working on different aspects of the structural problems of small molecular en tities. The time seemed appropriate for discussing experimental and theoretical concepts, since in recent years new methods have been introduced, and a large amount of information has been accumulated on systems not studied before, like unstable molecules, ions, van der Waals molecules and clusters. The program of the workshop reflects, we believe, these new developments. The meeting was characterized by intensive discussions in which the weak nesses and strengths of new and of well established concepts were revealed. We hope that it measured up to the high standards Itzhak Plesser maintained all through his scientific life.
Written by leading experts in the field, this book gives a wide-ranging and coherent treatment of water in confining geometries. It compiles and relates interdisciplinary work on this hot topic of research important in many areas of science and technology.