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Author : Florian Figge
Publisher :
ISBN 13 : 9780438339859
Total Pages : 111 pages
Book Rating : 4.3/5 (398 download)
Download or read book Orientational Dynamics of Water at Hydrophobic Interfaces written by Florian Figge and published by . This book was released on 2018 with total page 111 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Author : Sucheol Shin
Publisher :
ISBN 13 :
Total Pages : 106 pages
Book Rating : 4.:/5 (15 download)
Download or read book Orientational Fluctuations of Liquid Water at Hydrophobic and Hydrophilic Interfaces written by Sucheol Shin and published by . This book was released on 2018 with total page 106 pages. Available in PDF, EPUB and Kindle. Book excerpt: Being ubiquitous in nature, liquid water interfaces host many important physical and chemical processes. Most of these processes are affected by the properties of water interfaces which depend on molecular details of the interfacial environments. It is thus fundamental to understand microscopic features of a water interface for studying the interfacial phenomena. In this work, we explore structural characteristics of various water interfaces using the methods of molecular simulations and statistical mechanics. Specifically, we describe the intrinsic molecular structure of a water interface in terms of the anisotropic, depth-dependent distribution of water’s molecular orientation. We also analyze the collective hydrogen bond network at the interface which determines the orientational fluctuations of interfacial water molecules. This dissertation consists of three separate studies on related but distinct subtopics. First, we focus on the molecular structure and dielectric properties of the liquid water–vapor interface. We present a statistical mechanical model of interfacial hydrogen bonding which is capable of predicting the orientational distribution at the interface. Using this model along with the atomistic simulations, we reveal that the hydrogen bonding interactions of non-ideal geometries are responsible for the characteristics of the interfacial dielectric properties. Then, we introduce a general computational framework that can characterize the interfacial properties of a hydrated solute from its atomistic simulation. This method utilizes the orientational structure of interfacial water molecules which reflects the microscopic informations about the solute’s surface. We demonstrate that our method is applicable with both temporal and spatial resolutions to a chemically heterogenous surface as well as an irregular surface. Therefore, it is useful especially for probing the local hydration dynamics of a protein which is correlated with the conformational fluctuations. Finally, we study the effects of surface–water interactions on water’s interfacial hydrogen bonding structure using a disordered model hydrophilic surface with tunable polarity. We investigate the relationship between the surface polarity and interfacial molecular structure using the characterization method previously introduced. Based on a mean-field model of interfacial hydrogen bonding, we also quantify the energetic component of surface–water interactions that specifically contribute to modifying the interfacial hydrogen bond network. We identify this specific energetic component as a new measure for hydrophilicity.
Author : Biman Bagchi
Publisher : Cambridge University Press
ISBN 13 : 1107037298
Total Pages : 383 pages
Book Rating : 4.1/5 (7 download)
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.
Author : Fujie Tang
Publisher : Springer
ISBN 13 : 9811389659
Total Pages : 93 pages
Book Rating : 4.8/5 (113 download)
Download or read book Structures and Dynamics of Interfacial Water written by Fujie Tang and published by Springer. This book was released on 2019-06-20 with total page 93 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book focuses on the study of the interfacial water using molecular dynamics simulation and experimental sum frequency generation spectroscopy. It proposes a new definition of the free O-H groups at water-air interface and presents research on the structure and dynamics of these groups. Furthermore, it discusses the exponential decay nature of the orientation distribution of the free O-H groups of interfacial water and ascribes the origin of the down pointing free O-H groups to the presence of capillary waves on the surface. It also describes how, based on this new definition, a maximum surface H-bond density of around 200 K at ice surface was found, as the maximum results from two competing effects. Lastly, the book discusses the absorption of water molecules at the water–TiO2 interface. Providing insights into the combination of molecular dynamics simulation and experimental sum frequency generation spectroscopy, it is a valuable resource for researchers in the field.
Author : Selemon Bekele
Publisher :
ISBN 13 :
Total Pages : 0 pages
Book Rating : 4.:/5 (137 download)
Download or read book Structural and Dynamical Properties of Water and Polymers at Surfaces and Interfaces written by Selemon Bekele and published by . This book was released on 2018 with total page 0 pages. Available in PDF, EPUB and Kindle. Book excerpt: All-atom molecular dynamics simulations have been carried out to study the wetting of model atactic polystyrene thin films by water droplets as a function of surface polarity, the structure and dynamics at the surface of polymer films, the properties of interfacial water molecules in contact with atactic polystyrene surfaces of varying polarity, and the spreading dynamics of water droplets of varying sizes on a completely wetting surface. The simulated contact angle of a water droplet on atactic polystyrene thin films is found to decrease monotonically with increasing degree of surface oxidation which is used as a measure of surface polarity. The number of hydrogen bonds between water molecules and the polystyrene at the interface is found to monotonically increase with polarity. The contribution of the non-dispersion interactions to the interfacial energy at the polystyrene/water interface has been determined as a function of surface polarity. The roughness of the polystyrene surface and the orientational ordering of the surface phenyl rings are found to be independent of surface polarity when the polystyrene is exposed to vacuum. Surface roughness appears to increase and orientational ordering of surface rings appears to decrease slightly with polarity when the polystyrene is in contact with water. Density profiles of polymer films as a function of distance relative to an instantaneous surface exhibit a structure indicative of a layering at the polymer/vapor interface similar to the typical layered structure observed at the polymer/substrate interface. Interfacial molecules at the polymer/vapor interface have a higher mobility compared to that in the bulk while the mobility of the molecules is lower at the polymer/substrate interface. Time correlation of the instantaneous polymer/vapor interface shows that surface fluctuations are strongly temperature dependent and are directly related to the mobility of polymer chains near the interface. Interfacial water molecules on a bare atactic polystyrene surface and those which do not make hydrogen bonds with the oxidized surfaces are found to have a faster dynamics and appear to have a universal water-water hydrogen bond relaxation time of about 5 ps. Diffusion coefficients and the relaxation times of the water molecules involved in hydrogen bonding with the surface show strong dependence on surface polarity with a hydrophobic to hydrophilic transition regime with contact angle in the range 40-50°. The spreading of water droplets on completely wetting surface is characterized by a bulk part of normal density sliding over a monolayer of high density water. The monolayer has a molecular dimension and moves ahead of the bulk part of the droplet. The monolayer motion exhibits two spreading regimes, each following a power law in time. The bulk part of the droplet initially spreads over the monolayer with increasing radius until a characteristic time t* where the monolayer changes from one power law behavior to another. For times after t* ~ 0.1- 0.5 ns, it shrinks while maintaining what appears to be a constant contact angle until it disappears altogether and only a monolayer of water remains on the substrate.
Author : Fujie Tang
Publisher :
ISBN 13 : 9789811389665
Total Pages : pages
Book Rating : 4.3/5 (896 download)
Download or read book Structures and Dynamics of Interfacial Water written by Fujie Tang and published by . This book was released on 2019 with total page pages. Available in PDF, EPUB and Kindle. Book excerpt: This book focuses on the study of the interfacial water using molecular dynamics simulation and experimental sum frequency generation spectroscopy. It proposes a new definition of the free O-H groups at water-air interface and presents research on the structure and dynamics of these groups. Furthermore, it discusses the exponential decay nature of the orientation distribution of the free O-H groups of interfacial water and ascribes the origin of the down pointing free O-H groups to the presence of capillary waves on the surface. It also describes how, based on this new definition, a maximum surface H-bond density of around 200 K at ice surface was found, as the maximum results from two competing effects. Lastly, the book discusses the absorption of water molecules at the water-TiO2 interface. Providing insights into the combination of molecular dynamics simulation and experimental sum frequency generation spectroscopy, it is a valuable resource for researchers in the field.
Author : Emily Elizabeth Fenn
Publisher :
ISBN 13 :
Total Pages : pages
Book Rating : 4.:/5 (757 download)
Download or read book New Methods for Extracting Ultrafast Water Dynamics at Interfaces written by Emily Elizabeth Fenn and published by . This book was released on 2012 with total page pages. Available in PDF, EPUB and Kindle. Book excerpt: Water dynamics near interfaces and in confined systems, as manifested by vibrational relaxation, orientational relaxation, and spectral diffusion of the water hydroxyl stretch (5% HOD in H2O), are measured via infrared (IR) pump-probe and 2D IR vibrational echo techniques. It is shown that a two component model for population and orientational relaxation accurately describes the dynamics for systems comprised of two types of hydrogen bonding ensembles: waters that are hydrogen bonded to other waters and waters at an interfacial region. Through a combination of spectroscopic and data analysis techniques, the dynamics of these two environments become separable. This two component model is successfully applied to binary mixtures of water and tetraethylene glycol dimethyl ether. The effects of confinement on water dynamics are studied by examining water inside of reverse micelles made with the surfactant Aerosol-OT (AOT), which contains charged head groups. Large reverse micelles (diameter [greater than or equal to] 4.6 nm) can be decomposed into two separate environments: a bulk water core and an interfacial water shell. Each region has distinct dynamics that can be resolved experimentally using the two component model. The core follows bulk water dynamics while interfacial water shows slower dynamics that are independent of size for large reverse micelles. To explore how the chemical composition of the interface influences dynamics, the dynamics of water in AOT reverse micelles are compared to water dynamics in reverse micelles made from the neutral surfactant Igepal CO-520. It is found that the presence of an interface plays the major role in determining interfacial water dynamics and not the chemical composition. A two component model is also developed for spectral diffusion. The two component model for spectral diffusion is an extended version of the center line slope (CLS) analysis procedure, originally developed for single ensemble systems. The modified two component CLS procedure allows the CLS behavior of water at the interface to be back-calculated from known parameters. From the interfacial CLS, the interfacial frequency-frequency correlation function, which describes spectral diffusion, can be determined. It is found that, similar to orientational relaxation behavior in large AOT reverse micelles, the interfacial FFCF does not vary with increasing reverse micelle size.
Author : Werner Kunz
Publisher : World Scientific
ISBN 13 : 9814271586
Total Pages : 347 pages
Book Rating : 4.8/5 (142 download)
Download or read book Specific Ion Effects written by Werner Kunz and published by World Scientific. This book was released on 2010 with total page 347 pages. Available in PDF, EPUB and Kindle. Book excerpt: Specific ion effects are important in numerous fields of science and technology. This book summarizes the main ideas that came up over the years. It presents the efforts of theoreticians and supports it by the experimental results stemming from various techniques.
Author : Jordi Fraxedas
Publisher : CRC Press
ISBN 13 : 1439861056
Total Pages : 253 pages
Book Rating : 4.4/5 (398 download)
Download or read book Water at Interfaces written by Jordi Fraxedas and published by CRC Press. This book was released on 2014-04-15 with total page 253 pages. Available in PDF, EPUB and Kindle. Book excerpt: Water, with its simple molecular structure, reveals a complex nature upon interaction with other molecules and surfaces. Water at Interfaces: A Molecular Approach provides a broad, multidisciplinary introduction to water at interfaces, focusing on its molecular characteristics. The book considers interfaces at different length scales from single wa
Author : Duanyun Cao
Publisher : Springer Nature
ISBN 13 : 9811969213
Total Pages : 149 pages
Book Rating : 4.8/5 (119 download)
Download or read book Structures and Dynamics of Interfacial Water written by Duanyun Cao and published by Springer Nature. This book was released on 2023-03-14 with total page 149 pages. Available in PDF, EPUB and Kindle. Book excerpt: This thesis highlights the study into the structures and dynamics of interfacial water, which is a cutting edge issue in condensed matter physics. Using the first principles calculation, classical molecular dynamics simulation and the simulation of atomic force microscopy (AFM), combined with the experimental results of AFM, the book systematically studies interfacial water at the atomic scale, especially the structure and growth mechanism of two-dimensional ice on hydrophobic Au (111) surface, the structure and the interconversion of the Eigen/Zundel hydrated proton on the Au(111) and Pt(111) surfaces, the microstructure and the hydration effect of the diffusion of ion hydrates on NaCl surface. This book displays the atomic scale information about the interaction between water and surface, and achieves many innovative results. Furthermore, the research methods included in this book can be further extended to study the more complex interfacial systems.
Download or read book Structure And Dynamics Of Constrained Water written by and published by . This book was released on 2002 with total page pages. Available in PDF, EPUB and Kindle. Book excerpt: The thesis, which contains nine chapters, reports extensive large scale atomistic molecular dynamics (MD) simulation studies of water structure and dynamics at the surface of an anionic micelle, hydration layer of two proteins, and in the grooves of a 38-base pairs long DNA. Understanding the structure and dynamics of water molecules at the surfaces of self-organized assemblies and complex biological macromolecules has become a subject of intense research in recent times. Chapter 1 contains a brief overview of the biomolecular hydration dynamics. Relevant experimental, computational, and theoretical studies of biomolecular hydration and the time scales associated with the water dynamics are discussed. In Chapters 2 and 3, the structure, environment, energetics, and dynamics of constrained water molecules in the aqueous anionic micelle of cesium perfluorooctanoate (CsPFO) have been studied using large scale atomistic molecular dynamics simulations. Based on the number of hydrogen bond (HB) that interfacial water molecule makes with the polar head group (PHG) oxygen of the micelle, we find the existence of three kinds of water at the interface. We introduce a nomenclature to identify the species as IBW2 (form two HBs with two different PHG), IBW1 (form one HB with PHG), and IFW (no HB with PHG). Despite of possessing two strong w-PHG bonds, the concentration of the IBW2 species is rather low due to entropic effect. The ion solvation dynamics study at the interface shows the presence of a slow component, with a relaxation time 1-2 order of magnitude slower than that in the corresponding bulk solvent in agreement with the experimental results. Both the translational and orientational dynamics of the water molecules near the micellar surface is found to be much slower than those in the bulk. The HB between the PHG of the micelle and the water molecule has almost ~13 times longer life time than that in the bulk between two tagged water molecules. In Chapter 4, we present.
Author : K. L. Mittal
Publisher : John Wiley & Sons
ISBN 13 : 1394238215
Total Pages : 407 pages
Book Rating : 4.3/5 (942 download)
Download or read book Progress in Adhesion and Adhesives, Volume 8 written by K. L. Mittal and published by John Wiley & Sons. This book was released on 2024-08-23 with total page 407 pages. Available in PDF, EPUB and Kindle. Book excerpt: Keep up-to-date with the latest on adhesion and adhesives from an expert group of worldwide authors. The book series “Progress in Adhesion and Adhesives” was conceived as an annual publication and the premier volume made its debut in 2015. The series has been well-received as it is unique and provides substantive and curated review chapters on subjects that touch many disciplines. The current book contains nine chapters on topics that include multi-component theories in surface thermodynamics and adhesion science; plasma-deposited polymer layers as adhesion promotors; functional interlayers to control interfacial adhesion in reinforced polymer composites; hydrophobic materials, and coatings from natural sources; mechanics of ice adhesion; epoxy adhesives technology: latest developments and trends; hot-melt adhesives for automobile assembly; lifetime estimation of thermostat adhesives by physical and chemical aging processes; and nondestructive evaluation and condition monitoring of adhesive joints. Audience The volume will appeal to adhesionists, adhesive technologists, polymer scientists, materials scientists, and those involved/interested in adhesive bonding, plasma polymerization, adhesion in polymer composites, durability and testing of adhesive joints, materials from natural sources, and ice adhesion and mitigation.
Author : Barbara J. Finlayson-Pitts
Publisher : Elsevier
ISBN 13 : 0080529070
Total Pages : 993 pages
Book Rating : 4.0/5 (85 download)
Download or read book Chemistry of the Upper and Lower Atmosphere written by Barbara J. Finlayson-Pitts and published by Elsevier. This book was released on 1999-11-17 with total page 993 pages. Available in PDF, EPUB and Kindle. Book excerpt: Here is the most comprehensive and up-to-date treatment of one of the hottest areas of chemical research. The treatment of fundamental kinetics and photochemistry will be highly useful to chemistry students and their instructors at the graduate level, as well as postdoctoral fellows entering this new, exciting, and well-funded field with a Ph.D. in a related discipline (e.g., analytical, organic, or physical chemistry, chemical physics, etc.). Chemistry of the Upper and Lower Atmosphere provides postgraduate researchers and teachers with a uniquely detailed, comprehensive, and authoritative resource. The text bridges the "gap" between the fundamental chemistry of the earth's atmosphere and "real world" examples of its application to the development of sound scientific risk assessments and associated risk management control strategies for both tropospheric and stratospheric pollutants. Serves as a graduate textbook and "must have" reference for all atmospheric scientists Provides more than 5000 references to the literature through the end of 1998 Presents tables of new actinic flux data for the troposphere and stratospher (0-40km) Summarizes kinetic and photochemical date for the troposphere and stratosphere Features problems at the end of most chapters to enhance the book's use in teaching Includes applications of the OZIPR box model with comprehensive chemistry for student use
Author : Yves-Laurent Ariel Rezuş
Publisher :
ISBN 13 : 9789077209189
Total Pages : 157 pages
Book Rating : 4.2/5 (91 download)
Download or read book Snapshots of Water written by Yves-Laurent Ariel Rezuş and published by . This book was released on 2008 with total page 157 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Author : Mahamud Subir
Publisher : American Chemical Society
ISBN 13 : 0841299277
Total Pages : 339 pages
Book Rating : 4.8/5 (412 download)
Download or read book Environmental Interfacial Spectroscopy written by Mahamud Subir and published by American Chemical Society. This book was released on 2022-04-14 with total page 339 pages. Available in PDF, EPUB and Kindle. Book excerpt: Clarifying chemical processes in the environment is tantamount to creating a better and a safer planet. The chemistry that takes place within the natural world occurs not only in the bulk gaseous, liquid, and solid phases, but also in the region where two phases meet. This molecularly thin region between phases, also known as an interface, plays a significant role in various chemical processes because interfaces are ubiquitous in nature. Despite the significance of interfacial processes in environmental chemistry, investigating environmental interfaces experimentally has always been a challenge. Recent advances in nonlinear spectroscopy (NLS) have demonstrated that techniques such as sum frequency generation (SFG) and second harmonic generation (SHG) are unique in their ability to probe buried chemical interfaces. The theoretical and practical aspect of these techniques in probing environmental interfaces is the primary focus of this e-book. This e-book is geared toward curious and inquisitive minds eager to learn how molecules behave at the thin layers of chemical interfaces. A beautiful world, rich in unique insights into the interfacial environmental processes, awaits.
Author : Michael D. Fayer
Publisher : CRC Press
ISBN 13 : 1466510137
Total Pages : 491 pages
Book Rating : 4.4/5 (665 download)
Download or read book Ultrafast Infrared Vibrational Spectroscopy written by Michael D. Fayer and published by CRC Press. This book was released on 2013-03-04 with total page 491 pages. Available in PDF, EPUB and Kindle. Book excerpt: The advent of laser-based sources of ultrafast infrared pulses has extended the study of very fast molecular dynamics to the observation of processes manifested through their effects on the vibrations of molecules. In addition, non-linear infrared spectroscopic techniques make it possible to examine intra- and intermolecular interactions and how such interactions evolve on very fast time scales, but also in some instances on very slow time scales. Ultrafast Infrared Vibrational Spectroscopy is an advanced overview of the field of ultrafast infrared vibrational spectroscopy based on the scientific research of the leading figures in the field. The book discusses experimental and theoretical topics reflecting the latest accomplishments and understanding of ultrafast infrared vibrational spectroscopy. Each chapter provides background, details of methods, and explication of a topic of current research interest. Experimental and theoretical studies cover topics as diverse as the dynamics of water and the dynamics and structure of biological molecules. Methods covered include vibrational echo chemical exchange spectroscopy, IR-Raman spectroscopy, time resolved sum frequency generation, and 2D IR spectroscopy. Edited by a recognized leader in the field and with contributions from top researchers, including experimentalists and theoreticians, this book presents the latest research methods and results. It will serve as an excellent resource for those new to the field, experts in the field, and individuals who want to gain an understanding of particular methods and research topics.
Author :
Publisher : Elsevier
ISBN 13 : 0128098945
Total Pages : 5276 pages
Book Rating : 4.1/5 (28 download)
Download or read book Encyclopedia of Interfacial Chemistry written by and published by Elsevier. This book was released on 2018-03-29 with total page 5276 pages. Available in PDF, EPUB and Kindle. Book excerpt: Encyclopedia of Interfacial Chemistry: Surface Science and Electrochemistry, Seven Volume Set summarizes current, fundamental knowledge of interfacial chemistry, bringing readers the latest developments in the field. As the chemical and physical properties and processes at solid and liquid interfaces are the scientific basis of so many technologies which enhance our lives and create new opportunities, its important to highlight how these technologies enable the design and optimization of functional materials for heterogeneous and electro-catalysts in food production, pollution control, energy conversion and storage, medical applications requiring biocompatibility, drug delivery, and more. This book provides an interdisciplinary view that lies at the intersection of these fields. Presents fundamental knowledge of interfacial chemistry, surface science and electrochemistry and provides cutting-edge research from academics and practitioners across various fields and global regions
