Understanding And Modelling Hydrogen Bonding In Liquid Water
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Understanding And Modelling Hydrogen Bonding In Liquid Water
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Author : Revati Kumar
language : en
Publisher:
Release Date : 2007
Understanding And Modelling Hydrogen Bonding In Liquid Water written by Revati Kumar and has been published by this book supported file pdf, txt, epub, kindle and other format this book has been release on 2007 with categories.
Snow Ice And Other Wonders Of Water
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Author : Ivar Olovsson
language : en
Publisher: World Scientific
Release Date : 2016
Snow Ice And Other Wonders Of Water written by Ivar Olovsson and has been published by World Scientific this book supported file pdf, txt, epub, kindle and other format this book has been release on 2016 with Science categories.
The book illustrates the fascinating world of the different forms of water - from ice and snow to liquid water. The water molecule, H2O, is the second most common molecule in the Universe (behind hydrogen, H2) and ice is the most abundant solid material. Snow and ice appear in a countless large number of different shapes and with properties which can be quite different. Detailed knowledge of the properties of snow is of great importance for the Sami people involved in reindeer herding and several hundred names are used to characterize the different types. The properties of ice and liquid water are very special and unique in several respects. In contrast to most other substances, the density of ice is lower than that of liquid water, which has many very important consequences in our daily life. Water plays a unique role in chemistry and although tremendous research has been spent on this seemingly simple substance, there are still many unsolved questions about the structure of liquid water. The special properties of water are due to hydrogen bonding between the H2O molecules, and this book may be seen as a tribute to the hydrogen bond. The general properties of the hydrogen bond are treated in three separate papers. The hydrogen bond is of fundamental importance in biological systems since all living matter has evolved from and exists in an aqueous environment and hydrogen bonds are involved in most biological processes. There is a hundred times more water molecules in our bodies than the sum of all the other molecules put together. -- Provided by publisher.
Molecular Theory Of Water And Aqueous Solutions Part 1 Understanding Water
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Author : Arieh Ben-naim
language : en
Publisher: World Scientific
Release Date : 2009-07-17
Molecular Theory Of Water And Aqueous Solutions Part 1 Understanding Water written by Arieh Ben-naim and has been published by World Scientific this book supported file pdf, txt, epub, kindle and other format this book has been release on 2009-07-17 with Science categories.
The aim of this book is to explain the unusual properties of both pure liquid water and simple aqueous solutions, in terms of the properties of single molecules and interactions among small numbers of water molecules. It is mostly the result of the author's own research spanning over 40 years in the field of aqueous solutions. An understanding of the properties of liquid water is a prelude to the understanding of the role of water in biological systems and for the evolvement of life.The book is targeted at anyone who is interested in the outstanding properties of water and its role in biological systems. It is addressed to both students and researchers in chemistry, physics and biology.
The Structure And Properties Of Water
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Author : D Eisenberg
language : en
Publisher: OUP Oxford
Release Date : 2005-10-20
The Structure And Properties Of Water written by D Eisenberg and has been published by OUP Oxford this book supported file pdf, txt, epub, kindle and other format this book has been release on 2005-10-20 with Science categories.
The authors have correlated many experimental observations and theoretical discussions from the scientific literature on water. Topics covered include the water molecule and forces between water molecules; the thermodynamic properties of steam; the structures of the ices; the thermodynamic, electrical, spectroscopic, and transport properties of the ices and of liquid water; hydrogen bonding in ice and water; and models for liquid water. The main emphasis of the book is on relating the properties of ice and water to their structures. Some background material in physical chemistry has been included in order to ensure that the material is accessible to readers in fields such as biology, biochemistry, and geology, as well as to chemists and physicists.
Hydrogen Bonded Liquids
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Author : J.C. Dore
language : en
Publisher: Springer Science & Business Media
Release Date : 2012-12-06
Hydrogen Bonded Liquids written by J.C. Dore and has been published by Springer Science & Business Media this book supported file pdf, txt, epub, kindle and other format this book has been release on 2012-12-06 with Science categories.
The study of liquids covers a wide range of scientific disciplines, primarily in physics and chemistry. As a result of this disparate activity the links between new developments in remote fields are seldom co-ordinated into a single conference. The objective of the present meeting was to gather together people with different forms of expertise. Previous ASI meetings on the liquid state have been held over an extended period and have occurred on a three-yearly basis. The first meeting in this series was on 'Structure and Dynamics of Liquids' in 1980 and was held on the island of Corsica. The next meeting on 'Molecular liquids: Dynamics and Interactions' was held in Florence in 1983 and was followed by 'Aqueous Solutions' at the Institut d'Etudes Scientifiques de Cargese in 1986. It therefore seemed a natural choice to select Cargese for the next meeting in 1989 and to choose a topic which emphasised a particular area of liquid state studies. Due to our own involvement in collaborative research we considered that 'Hydrogen-bonded liquids' would be an appropriate topic. One of its attractions, was that there was much new material coming from widely disparate investigations and it would be a convenient time to draw together the different strands. The particular interest in water was clearly central to this topic but it was thought desirable to set this development in the wider context of other systems in which hydrogen-bonding plays a significant role.
Spectroscopy And Computation Of Hydrogen Bonded Systems
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Author : Marek J. Wójcik
language : en
Publisher: John Wiley & Sons
Release Date : 2022-12-13
Spectroscopy And Computation Of Hydrogen Bonded Systems written by Marek J. Wójcik and has been published by John Wiley & Sons this book supported file pdf, txt, epub, kindle and other format this book has been release on 2022-12-13 with Science categories.
Spectroscopy and Computation of Hydrogen-Bonded Systems Comprehensive spectroscopic view of the state-of the-art in theoretical and experimental hydrogen bonding research Spectroscopy and Computation of Hydrogen-Bonded Systems includes diverse research efforts spanning the frontiers of hydrogen bonding as revealed through state-of-the-art spectroscopic and computational methods, covering a broad range of experimental and theoretical methodologies used to investigate and understand hydrogen bonding. The work explores the key quantitative relationships between fundamental vibrational frequencies and hydrogen-bond length/strength and provides an extensive reference for the advancement of scientific knowledge on hydrogen-bonded systems. Theoretical models of vibrational landscapes in hydrogen-bonded systems, as well as kindred studies designed to interpret intricate spectral features in gaseous complexes, liquids, crystals, ices, polymers, and nanocomposites, serve to elucidate the provenance of spectroscopic findings. Results of experimental and theoretical studies on multidimensional proton transfer are also presented. Edited by two highly qualified researchers in the field, sample topics covered in Spectroscopy and Computation of Hydrogen-Bonded Systems include: Quantum-mechanical treatments of tunneling-mediated pathways and molecular-dynamics simulations of structure and dynamics in hydrogen-bonded systems Mechanisms of multiple proton-transfer pathways in hydrogen-bonded clusters and modern spectroscopic tools with synergistic quantum-chemical analyses Mechanistic investigations of deuterium kinetic isotope effects, ab initio path integral methods, and molecular-dynamics simulations Key relationships that exist between fundamental vibrational frequencies and hydrogen-bond length/strength Analogous spectroscopic and semi-empirical computational techniques examining larger hydrogen-bonded systems Reflecting the polymorphic nature of hydrogen bonding and bringing together the latest experimental and computational work in the field, Spectroscopy and Computation of Hydrogen-Bonded Systems is an essential resource for chemists and other scientists involved in projects or research that intersects with the topics covered within.
Theoretical Treatments Of Hydrogen Bonding
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Author : Dušan Hadži
language : en
Publisher: John Wiley & Sons
Release Date : 1997-12-29
Theoretical Treatments Of Hydrogen Bonding written by Dušan Hadži and has been published by John Wiley & Sons this book supported file pdf, txt, epub, kindle and other format this book has been release on 1997-12-29 with Science categories.
Hydrogen bonding is crucial in many chemical and biochemical reactions, as well as in determining material properties. A good insight into the theoretical methods of treating hydrogen bonding is essential for those wishing to model its effects computationally in a wide range of fields involving hydrogen bonding, as well as those wishing to extract the maximal amount of information from experimental data. Theoretical Treatments of Hydrogen Bonding presents the reader with the state of the art of the key theoretical approaches to hydrogen bonding and considers the hydrogen bond from the various aspects. The first five chapters are devoted to the methods used for treating the electronic basis of hydrogen bonding, including a consideration of the electrostatic model, density functional theory and molecular orbital methods. Later chapters consider the dynamics of hydrogen bonds with particular attention to the treatment of proton transfer; manifestations of dynamics as reflected in infrared spectra and nuclear magnetic relaxation are also considered. Hydrogen bonding in liquids and solids such as ferroelectrics are included. The book concludes with an epilogue which discusses the likely development of hydrogen bond computations in very large chemical systems. Theoretical Treatments of Hydrogen Bonding offers the reader a comprehensive view of the current theoretical approaches to hydrogen bonding. It is a valuable presentation of theoretical tools useful to those looking for the most appropriate approach for treating a particular problem involving hydrogen bonding.
Investigating The Molecular Origin Of The Hydrophobic Effect With A Model Of Molecular Connectivity
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Author : Jennifer Mary Kashmirian
language : en
Publisher:
Release Date : 2013
Investigating The Molecular Origin Of The Hydrophobic Effect With A Model Of Molecular Connectivity written by Jennifer Mary Kashmirian and has been published by this book supported file pdf, txt, epub, kindle and other format this book has been release on 2013 with categories.
Molecular technologies offer the prospect of creating new materials and new organisms by the process of molecular manipulation. For commercial viability we must harness the power of molecular self-assembly which, in turn, demands that we must first understand it. Molecular systems are complex systems that can be understood as networks of interactions between molecules. However, in molecular systems all molecules can potentially interact in different ways simultaneously. The challenge is then to understand the process of molecular self-assembly by determining which aspects of these interactions are important to the outcome.Arguably, the major contributor to molecular self-assembly in aqueous systems is the spontaneous aggregation of lipids (non-polar molecules), commonly termed the hydrophobic effect. The hydrophobic effect is responsible for many molecular self-assembly phenomena including membrane assembly, protein folding and bubble or foam formation. Despite decades of investigation, the molecular origins of this effect are still being debated. It is known that water molecules drive the hydrophobic effect, and that the tetrahedral arrangement, of the fluctuating hydrogen-bond network formed by water molecules, is responsible for many of liquid water's anomalous properties. Debate continues whether the hydrophobic effect is a result of the hydrogen bonds formed between water molecules (connectivity theory) or simply a result of the relatively small size of water molecules (small-size theory). What appears clear is that the properties of the hydrogen bond network could be important not only to liquid water, but also to understanding the hydrophobic effect. Additionally, if the network properties are important, as network theory suggests, connectivity preference could be important.Molecular dynamics is a deterministic computer simulation technique commonly used to investigate chemical system dynamics. This modelling technique assumes a "uniformist" approach, where all molecules interact via the same potential energy function, and where coordination constraints are imposed implicitly. This approach, precludes modelling a system in terms of a network, where the rules of connectivity, and maximum coordination, are explicit properties of the model. Therefore, the first step in determining whether network properties are important to the liquid water, and the hydrophobic effect, is to investigate a new chemical modelling technique that can explicitly model a network.This thesis proposes the Fluctuating Network algorithm (FN) as an extension of the well-known 3D Molecular Dynamics Algorithm (MD) as a means of explicitly modelling a chemical network. The FN algorithm focuses on the interactions and the aspects of each interaction important to network connectivity. It therefore distinguishes bonded (strong hydrogen bond) from non-bonded (weak hydrogen bond) interactions, explicitly enforces maximum coordination for bonded interactions and, detects conditions under which interactions can viably change from bonded to non-bonded and vice versa. This is achieved by extending the MD algorithm to allow hydrogen-bond interactions to have two states - bonded and non-bonded - with each state employing a distinct potential energy function. Exchange between bonded and non-bonded states is facilitated through a network reorganisation procedure which is performed each time-step after molecule positions are updated. This procedure allows the network connections to reflect changing molecular positions and maximise energetically favourable interactions. A model employing the FN algorithm was then developed and verified to model water molecules. Simulations of FN-water, with simple potential functions, successfully reproduced many of the properties of liquid water and compared favourably to more complex models like TIP4P. FN-water/lipid mixtures all reproduced the hydrophobic effect; however, it was found that Lorentz rule deviations (excluded-volume effects) were a better predictor of solute hydration or aggregation than solute size. It was found that excluded-volume effects dominate liquid water; however, the structuring produced by hydrogen bonding would allow connectivity preference to play a significant role under certain conditions.This thesis is inherently multidisciplinary. It makes contributions to both chemistry and computer science. Its contributions to chemistry are as follows:1. This thesis proposes the fluctuating network algorithm (FN Algorithm). This algorithm demonstrates how increased algorithmic complexity can facilitate simulation of complex interactions in a molecular context (like charge-transfer interactions), while reducing the complexity of the potential functions used to approximate the interactions and therefore potentially decreasing computational expense for molecular simulations with these interactions.2. This thesis demonstrates that a network model of water can reproduce many of the structural and dynamic properties of liquid water.3. This thesis demonstrates that this network model of water combined with hard-sphere solute models can reproduce the hydrophobic effect. 4. The experimental approach taken by this thesis reveals that in dilute solute concentrations solute aggregation and hydration is highly sensitive to deviations from the Lorentz rule (excluded volume effects), and only slightly sensitive to solute size. As solute concentration increases, the sensitivity to solute size increases, whilst the sensitivity to deviations from the Lorentz rule decreased.5. This thesis proposes a preliminary theory on the mechanism of the hydrophobic effect - distinct from the small-size theory and the connectivity theory - which takes into account the Lorentz rule findings. This theory explains the solubility of small and large hydrophobic molecules, and the effect of hydrogen bonding groups, whilst addressing why deviations from the Lorentz rule drives solute aggregation and hydration.The computer science contributions are as follows:1. This thesis demonstrates the potential of connection preference rules, in 3D dynamic network environments, to drive mixing or de-mixing.2. This thesis demonstrates that self-assembling systems, which rely on weak interaction forces, have a critical density threshold for simulation.This thesis demonstrates successful application of computer science concepts to solve interdisciplinary problems in chemistry.
Hydrogen Bonding New Insights
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Author : Slawomir Grabowski
language : en
Publisher: Springer Science & Business Media
Release Date : 2006-10-07
Hydrogen Bonding New Insights written by Slawomir Grabowski and has been published by Springer Science & Business Media this book supported file pdf, txt, epub, kindle and other format this book has been release on 2006-10-07 with Science categories.
This book uses examples from experimental studies to illustrate theoretical investigations, allowing greater understanding of hydrogen bonding phenomena. The most important topics in recent studies are covered. This volume is an invaluable resource that will be of particular interest to physical and theoretical chemists, spectroscopists, crystallographers and those involved with chemical physics.
Hydrogen Bond Networks
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Author : M.C. Bellissent-Funel
language : en
Publisher: Springer Science & Business Media
Release Date : 2013-04-17
Hydrogen Bond Networks written by M.C. Bellissent-Funel and has been published by Springer Science & Business Media this book supported file pdf, txt, epub, kindle and other format this book has been release on 2013-04-17 with Science categories.
The almost universal presence of water in our everyday lives and the very `common' nature of its presence and properties possibly deflects attention from the fact that it has a number of very unusual characteristics which, furthermore, are found to be extremely sensitive to physical parameters, chemical environment and other influences. Hydrogen-bonding effects, too, are not restricted to water, so it is necessary to investigate other systems as well, in order to understand the characteristics in a wider context. Hydrogen Bond Networks reflects the diversity and relevance of water in subjects ranging from the fundamentals of condensed matter physics, through aspects of chemical reactivity to structure and function in biological systems.