Download or read book Effects of Confinement on the Thermodynamics of Supercooled Water written by and published by . This book was released on 2012 with total page 328 pages. Available in PDF, EPUB and Kindle. Book excerpt: Abstract: The main focus of this thesis is to understand how confinement alters the phase diagram of supercooled liquid water by employing methods of statistical mechanics and numerical simulations.Water is very complex and anomalous when compared to simple liquids. For example, experimental data for liquid water reveals the presence of a temperature of maximum density (TMD) below which the density decreases under isobaric cooling. Another anomaly is the hypothesized liquid-liquid phase transition (LLPT) between two types of liquid water with different densities. In this thesis we study how confinement affects such anomalies as TMD and LLPT in supercooled liquid water.This thesis is separated into three parts: (i) Monte Carlo simulations of a 2D coarse-grained model of a water layer confined in a fixed disordered matrix of hydrophobic nanoparticles, (ii) molecular dynamics simulations of a Jagla ramp model of liquid confined in fixed ordered and disordered matrices of hydrophobic nanoparticles, and (iii) all-atom simulations of trehalose and maltose in aqueous solution of lysozyme.In Part (i), we perform Monte Carlo simulations and find that a nanoparticle concentration as small as 2.4% is enough to destroy the LLPT for pressure P > 0.14 GPa. Moreover, we find a substantial (more than 90%) decrease of compressibility, thermal expansion coefficient and specific heat at high P and low temperature T upon increase of nanoparticle concentration from 0% to 25%.In Part (ii), we ask how, for single component systems interacting via a soft-core isotropic potential with two characteristic length scales, the geometry of hydrophobic confinement affects the phase diagram. We use molecular dynamics simulations to study particles interacting through a ramp potential and a shoulder potential, each confined in a fixed matrix of nanoscopic particles with a fixed volume fraction. We find a substantial weakening of the LLPT and the disappearance of TMD upon the increase of disorder in the confining geometry.In Part (iii), we study aqueous systems with all-atom simulations. We are currently investigating the mechanism of water-trehalose-protein and water-maltose-protein interaction upon supercooling for its relevance to bioprotection.
Download or read book Properties of Water from Numerical and Experimental Perspectives written by Fausto Martelli and published by CRC Press. This book was released on 2022-10-20 with total page 211 pages. Available in PDF, EPUB and Kindle. Book excerpt: As the most important liquid in our life and one of the most abundant molecules in the universe, water is the least understood substance with a very rich phase diagram (at least 18 crystalline forms and two liquids) and more that 60 dynamical/thermodynamic anomalies whose origins are still under debate. Properties of Water from Numerical and Experimental Perspectives gathers together leading scientists and experts in the field of water. By merging the theoretical/computational point of view with experimental approaches, it presents a state-of-the-art description of the properties of water, enlightening the source of the anomalies of water and describing how such anomalies actively affect the functioning of biological substances.
Download or read book Modern Problems of Molecular Physics written by Leonid A. Bulavin and published by Springer. This book was released on 2017-12-21 with total page 379 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book presents a collection of selected lectures discussing current problems in molecular physics and reviews the main cutting-edge advances in condensed and soft matter physics. It offers deep insights and a powerful basis for scientists and engineers to study complicated problems in physics, chemistry, biology, and medicine. The unification of experimental, theoretical, and computational methods allows milestone results to be achieved in areas such as ionic and ionic-electronic liquids, magnetic liquid systems, liquid systems with nanoparticles, structural phase transitions and critical phenomena, and small-angle neutron and X-ray scattering in liquids and liquid systems. The lectures selected for this book were held at the 7th International Conference “Physics of Liquid Matter: Modern Problems” (PLMMP-2016), 27–31 May in Kiev, Ukraine.
Download or read book Bij het veertigjarig regeringsjubileum van H M Koningin Wilhelmina 1898 1938 written by and published by . This book was released on 1938 with total page 12 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Download or read book Thermodynamic Properties of Bulk and Occluded Supercooled Water and Ionic Solutions written by C. A. Angell and published by . This book was released on 1976 with total page 26 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Download or read book 3rd International Workshop on Dynamics in Confinement written by Michael Koza and published by . This book was released on 2007 with total page 324 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Download or read book Dynamic Mechanical Analysis of Supercooled Water in Nanoporous Confinement written by and published by . This book was released on 2016 with total page pages. Available in PDF, EPUB and Kindle. Book excerpt:
Download or read book A Survey of Thermodynamic Properties of Supercooled Water written by May E. Kim and published by . This book was released on 2009 with total page pages. Available in PDF, EPUB and Kindle. Book excerpt:
Download or read book Nanoscale Thermodynamics written by Signe Kjelstrup and published by MDPI. This book was released on 2021-09-01 with total page 168 pages. Available in PDF, EPUB and Kindle. Book excerpt: This Special Issue concerns the development of a theory for energy conversion on the nanoscale, namely, nanothermodynamics. The theory has been applied to porous media, small surfaces, clusters or fluids under confinement. The number of unsolved issues in these contexts is numerous and the present efforts are only painting part of the broader picture. We attempt to answer the following: How far down in scale does the Gibbs equation apply? Which theory can replace it beyond the thermodynamic limit? It is well known that confinement changes the equation of state of a fluid, but how does confinement change the equilibrium conditions themselves? This Special Issue explores some of the roads that were opened up for us by Hill with the idea of nanothermodynamics. The experimental progress in nanotechnology is advancing rapidly. It is our ambition with this book to inspire an increased effort in the development of suitable theoretical tools and methods to help further progress in nanoscience. All ten contributions to this Special Issue can be seen as efforts to support, enhance and validate the theoretical foundation of Hill.
Download or read book Nanomaterials Design and Simulation written by Perla Balbuena and published by Elsevier. This book was released on 2006-11-02 with total page 329 pages. Available in PDF, EPUB and Kindle. Book excerpt: Over the past few decades, several approaches have been developed for designing nano-structured or molecularly-structured materials. These advances have revolutionized practically all fields of science and engineering, providing an additional design variable, the feature size of the nano-structures, which can be tailored to provide new materials with very special characteristics. Nanomaterials: Design and Simulation explores the role that such advances have made toward a rational design of nanostructures and covers a variety of methods from ab initio electronic structure techniques, ab initio molecular dynamics, to classical molecular dynamics, also being complemented by coarse-graining and continuum methods. Also included is an overview of how the development of these computational tools has enabled the possibility of exploring nanoscopic details and using such information for the prediction of physical and chemical properties that are not always possible to be obtained experimentally. * Provides an overview of approaches that have been developed for designing nano-structured or molecularly-structured materials.* This volume covers several aspects of the simulation and design of nanomaterials analyzed by a selected group of active researchers in the field. * Looks at how the advancement of computational tools have enabled nanoscopic prediction of physical and chemical properties
Download or read book Water in Biological and Chemical Processes written by Biman Bagchi and published by Cambridge University Press. This book was released on 2013-11-14 with total page 383 pages. Available in PDF, EPUB and Kindle. Book excerpt: A unified overview of the dynamical properties of water and its unique and diverse role in biological and chemical processes.
Download or read book Dissertation Abstracts International written by and published by . This book was released on 2002 with total page 896 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Download or read book Quantum Effects in the Dynamics of Deeply Supercooled Water written by and published by . This book was released on 2015 with total page pages. Available in PDF, EPUB and Kindle. Book excerpt: In spite of its simple chemical structure, water remains one of the most puzzling liquids with many anomalies at low temperatures. Combining neutron scattering and dielectric relaxation spectroscopy, we show that quantum fluctuations are not negligible in deeply supercooled water. Our dielectric measurements reveal the anomalously weak temperature dependence of structural relaxation in vapor-deposited water close to the glass transition temperature Tg~136K. We demonstrate that this anomalous behavior can be explained well by quantum effects. In conclusion, these results have significant implications for our understanding of water dynamics.
Download or read book Effects of Confinement on Water Structure and Dynamics and on Proton Transport written by Pussana Hirunsit and published by . This book was released on 2010 with total page pages. Available in PDF, EPUB and Kindle. Book excerpt: Classical molecular dynamics (MD) simulations are performed to study structural and dynamic properties of water confined within graphite surfaces. The surfaces are separated at distances varying between 7 and 14.5 Å and the water density is held constant at 1g/cc. Results at 298 K show the formation of a well-ordered structure constituted by water layers parallel to the graphite surfaces. The water molecules in the layers in contact with the surface have a tendency to orient their dipole parallel to the surface. Such ice-like structures may have different structural and dynamic properties than those of ice. The calculated mean square displacement reveals that the mobilities of the confined water at a separation of 8 Å become similar to that of low-temperature water (213 K) at the same density, although the structures of water are very different. The temperature at which the mobility of water confined at the separation of 7 Å would become similar to that of bulk low-temperature water was found to be 373K. With respect to the dynamics of confined water, a significant blue shift is observed in the intermolecular vibrational modes associated with the O···O···O bending and O···O stretching of molecules linked by hydrogen bonds. The analysis of the geometry of water clusters confined between two graphite surfaces has been performed using ab initio methods. The ab initio calculations yield two preferential orientations of water molecules which are; 1) one O-H bond points to the surface and the other is parallel; 2) both O-H bonds are parallel to the surface. These orientations agree with those found in our MD simulation results. The calculated energy barriers for proton transfer of the confined H3O-(H2O) complexes between two graphite model surfaces suggest that the confinement enhances the proton transfer at the separation 6-14.5 Å. When the confinement is high, at a separation of 4 Å, the barrier energies are extremely large. The confinement does not enhance proton transfer when the H3O-(H2O) complexes are located further from the surfaces by more than 8 Å. As a result, the barrier energies start to increase at the separation of 20 Å.
Download or read book The Structure and Properties of Water written by D Eisenberg and published by Oxford University Press, USA. This book was released on 2005-10-20 with total page 315 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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 relatingthe 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.
Download or read book Applied Thermodynamics of Fluids written by A. R. H. Goodwin and published by Royal Society of Chemistry. This book was released on 2010 with total page 535 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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.
Download or read book Solvation Thermodynamics written by Arieh Y. Ben-Naim and published by Springer Science & Business Media. This book was released on 2013-03-09 with total page 253 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book deals with a subject that has been studied since the beginning of physical chemistry. Despite the thousands of articles and scores of books devoted to solvation thermodynamics, I feel that some fundamen tal and well-established concepts underlying the traditional approach to this subject are not satisfactory and need revision. The main reason for this need is that solvation thermodynamics has traditionally been treated in the context of classical (macroscopic) ther modynamics alone. However, solvation is inherently a molecular pro cess, dependent upon local rather than macroscopic properties of the system. Therefore, the starting point should be based on statistical mechanical methods. For many years it has been believed that certain thermodynamic quantities, such as the standard free energy (or enthalpy or entropy) of solution, may be used as measures of the corresponding functions of solvation of a given solute in a given solvent. I first challenged this notion in a paper published in 1978 based on analysis at the molecular level. During the past ten years, I have introduced several new quantities which, in my opinion, should replace the conventional measures of solvation thermodynamics. To avoid confusing the new quantities with those referred to conventionally in the literature as standard quantities of solvation, I called these "nonconventional," "generalized," and "local" standard quantities and attempted to point out the advantages of these new quantities over the conventional ones.
