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Prepared by the IUPAC Physical Chemistry Division this definitive manual, now in its third edition, is designed to improve the exchange of scientific information among the readers in different disciplines and across different nations. This book has been systematically brought up to date and new sections added to reflect the increasing volume of scientific literature and terminology and expressions being used. The Third Edition reflects the experience of the contributors with the previous editions and the comments and feedback have been integrated into this essential resource. This edition has been compiled in machine-readable form and will be available online.
Macroscopic properties of real materials, such as conductivity, magneticproperties, crystal structure parameters, etc. are closely related or evendetermined by the configuration of their electrons, characterized by electronicstructure. By changing the conditions, e.g, pressure, temperature, magnetic/electric field, chemical doping, etc. one can modify the electronic structure ofsolids and therefore induce a phase transition(s) between different electronic andmagnetic states. One famous example is a Mott metal-to-insulator phase transition,at which a material undergoes a significant, often many orders of magnitude, changeof conductivity caused by the interplay between itineracy and localization of thecarriers. Electronic topological transitions (ETT) involvechanges in the topology of a metal's Fermi surface. This thesis investigates theeffect of such electronic transitions in various materials, ranging from pureelements to complex compounds. To describe the interplay between electronic transitionsand properties of real materials,different state-of-the-art computational methods are used. The densityfunctional theory(DFT), as well as the DFT + U method, is used to calculatestructural properties. The validity of recently introduced exchange-correlationfunctionals, such as the strongly constrained and appropriately normed (SCAN)functional, is also assessed for magnetic elements. In order toinclude dynamical effects of electron interactions we use the DFT + dynamical meanfield theory (DFT + DMFT) method. Experiments in hcp-Os have reported peculiarities in the ratio betweenlattice parameters at high pressure. Previous calculations have suggested these transitions maybe related to ETTs and even crossings of core levels at ultra high pressure. Inthis thesis it is shownthat the crossing of core levels is a general feature of heavy transitionmetals. Experiments have therefore been performed to look for indications ofthis transition in Ir using X-ray absorption spectroscopy. In NiO, strongrepulsion between electrons leads to a Mott insulating state at ambientconditions. It has long been predicted that high pressure will lead to aninsulator-to-metal transition. This has been suggested to be accompanied by aloss of magnetic order, and a structural phase transition. In collaboration withexperimentalists we look for thistransition by investigating the X-ray absorption spectra as well as themagnetic hyperfine field. We find no evidence of a Mott transition up to 280GPa. In the Mott insulator TiPO4, application of external pressure has beensuggested to lead to a spin-Peierls transition at room temperature. Weinvestigate the dimerisation and the magnetic structure of TiPO4 at high pressure.As pressure is increased further, TiPO4 goes through a metal to insulatortransition before an eventual crystallographic phase transition. Remarkably, thenew high pressure phases are found to be insulators; the Mott insulating stateis restored. MAX phases are layered materials that combinemetallic and ceramic properties and feature layers of M-metal and X-C or N atomsinterconnected by A-group atoms. Magnetic MAX-phases with their low dimensionalmagnetism are promising candidates for applications in e.g., spintronics.The validity of various theoretical approaches are discussed in connection tothe magnetic MAX-phase Mn2GaC. Using DFT and DFT + DMFT we consider the hightemperature paramagnetic state, and whether the magnetic moments are formed bylocalized or itinerant electrons. Ett materials makroskopiska egenskaper, såsom ledningsförmåga, magnetiska egenskaper, kristallstrukturparametrar, etc. är relaterade till, eller till och med bestämda av elektronernas konfiguration, vilken karakteriseras av elektronstrukturen. Genom att ändra förhållandena, till exempel via tryck, temperatur, magnetiska och/eller elektriska fält, dopning, etc. är det möjligt att modifiera elektronstrukturen hos ett material, och därigenom inducera fasövergångar mellan olika magnetiska och elektron-tillstånd. Mott metall-till-isolator övergången är ett berömt exempel på en fasövergång, då ett material genomgår en omfattande, ofta flera tiopotenser, förändring i ledningsförmåga, orsakad av samspelet mellan ambulerande och lokaliserade laddningsbärare. Vid en elektronisk-topologisk övergång (eng. electronic topological transition, ETT) sker förändringar i elektronernas energifördelning vilket modifierar materialets Fermi-yta. I den här avhandlingen undersöks dylika övergångar i olika material, från rena grundämnen till komplicerade föreningar. Flera olika toppmoderna beräkningsmetoder används för att redogöra för samspelet mellan elektroniska fasövergångar och egenskaper hos riktiga material. Täthetsfunktionalterori (eng. density functional theory, DFT), samt DFT + U, har används för att beräkna strukturella egenskaper. Lämplighetsgraden i att använda nyligen publicerade exchangecorrelation- funktionaler, såsom SCAN (eng. strongly constrained and appropriately normed), för att beskriva magnetiska grundämnen undersöks även. För att inkludera dynamiska elektronkorrelationer använder vi metoden DFT + dynamisk medelfältteori (eng. dynamical mean field theory, DMFT). Experiment utförda på hcp-Os vid högt tryck visar underliga hopp i kvoten mellan gitterparametrar. Tidigare beräkningar har indikerat att dessa övergångar kan vara relaterade till elektronisk-topologiska övergångar och korsande av kärntillstånd. I den här avhandlingen visas också att korsning av kärntillstånden är en generell egenskap hos tunga övergångsmetaller. Därför utförs röntgenabsorptionsexperiment på Ir för att leta efter tecken på denna typ av övergång. Övergångsmetalloxiden NiO har sedan länge förutspåtts genomgå en isolator till metall Mott-övergång. Det har föreslagits att denna övergång sker vid höga tryck i samband med att materialets magnetiska ordning försvinner och en strukturell övergång sker. I samarbete med experimentalister letar vi efter denna övergång genom att studera röntgenabsorptionsspektra och det magnetiska hyperfina fältet. Vi ser inga indikationer på en Mott-övegång, upp till ett tryck på 280 GPa. Det har föreslagits att Mott-isolatorn TiPO4 genomgår en så kallad spin-Peierls-övergång, vid rumstemperatur, när tryck appliceras. Vi undersöker dimeriseringen och den magnetiska strukturen i TiPO4 som funktion av tryck. Vid höga tryck genomgår TiPO4 ytterligare övergångar, från en isolerande till en metallisk fas för att slutligen genomgå en strukturell övergång. De nya högtrycksfaserna visar sig anmärkningsvärt vara Mott-isolatorer. MAX-faser är en grupp material med specifik kristallstruktur, som kombinerar egenskaper från keramiska material och metaller. En MAX-fas består av lager av M –metall-atomer – och X – kol- eller kväveatomer – vilka sammanbinds av atomer från grupp A. Magnetiska MAX-faser som visar magnetiska egenskaper, liknande de för lågdimensionella material, är lovande kandidater för applikation inom exempelvis spinntronik. Den här avhandlingen undersöker lämplighetsgraden i att använda diverse teoretiska metoder för att beskriva magnetiska MAX-faser. Med hjälp av DFT och DFT + DMFT undersöker vi den paramagnetiska högtemperaturfasen och huruvida de magnetiska momenten bildas av lokaliserade eller ambulerande elektroner.
This work was begun quite some time ago at the University of Oxford during the tenure of an Overseas Scholarship of the Royal Commission for the Exhibition of 1851 and was completed at Banga lore when the author was being supported by a maintenance allowance from the CSIR Pool for unemployed scientists. It is hoped that significant developments taking place as late as the beginning of 1965 have been incorporated. The initial impetus and inspiration for the work came from Dr. K. Mendelssohn. To him and to Drs. R. W. Hill and N. E. Phillips, who went through the whole of the text, the author is obliged in more ways than one. For permission to use figures and other materials, grateful thanks are tendered to the concerned workers and institutions. The author is not so sanguine as to imagine that all technical and literary flaws have been weeded out. If others come across them, they may be charitably brought to the author's notice as proof that physics has become too vast to be comprehended by a single onlooker. E. S. RAJA GoPAL Department of Physics Indian Institute of Science Bangalore 12, India November 1965 v Contents Introduction ................................................................. .
This book provides an introduction to this exciting and relativelynew subject with chapters covering natural and synthetic polymers,colloids, surfactants and liquid crystals highlighting the many andvaried applications of these materials. Written by an expert in thefield, this book will be an essential reference for people workingin both industry and academia and will aid in understanding of thisincreasingly popular topic. Contains a new chapter on biological soft matter Newly edited and updated chapters including updated coverageof recent aspects of polymer science. Contain problems at the end of each chapter to facilitateunderstanding
One of the key aspects of this volume is to cut across the traditional taxonomy of disciplines in the study of alloys. Hence there has been a deliberate attempt to integrate the different approaches taken towards alloys as a class of materials in different fields, ranging from geology to metallurgical engineering. The emphasis of this book is to highlight commonalities between different fields with respect to how alloys are studied. The topics in this book fall into several themes, which suggest a number of different classification schemes. We have chosen a scheme that classifies the papers in the volume into the categories Microstructural Considerations, Ordering, Kinetics and Diffusion, Magnetic Considerations and Elastic Considerations. The book has juxtaposed apparently disparate approaches to similar physical processes, in the hope of revealing a more dynamic character of the processes under consideration. This monograph will invigorate new kinds of discussion and reveal challenges and new avenues to the description and prediction of properties of materials in the solid state and the conditions that produce them.
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Presents recent challenges related to new forms of pollution from industries and discusses adequate state-of-the-art technologies capable to remediate such forms of pollution. Over the past few decades the boom in the industrial sector has contributed to the release in the environment of pollutants that have no regulatory status and which may have significant impact on the health of humans and animals. These pollutants also referred to as "emerging pollutants", are mostly aromatic compounds which derive from excretion of pharmaceutical, industrial effluents and municipal discharge. It is recurrent these days to find water treatment plants which no longer produce water that fits the purpose of domestic consumption based on newly established guidelines. This situation has prompted water authorities and researchers to develop tools for proper prediction and control of the dispersion of pollutants in the environment to ensure that appropriate measures are taken to prevent the occurrence of outbreaks due to sudden load of these pollutants in the water system. The chapters in this book cover a wide range of nano and bio-based techniques that have been designed for the real time detection of emerging contaminants in environmental water sources, geochemical models that are continuously improved for the prediction of inorganic contaminants migration from the mine solid wastes into ground and surface waters. Remediation strategies are also discussed and include effective techniques based on nanotechnology, advanced membrane filtration, oxidative and bio-degradation processes using various types of nanocatalysts, biocatalysts or supporting polymer matrices which are under advanced investigations for their implementation at large scale for the removal of recalcitrant pollutants from polluted water. Nano and Bio-Based Technologies for Wastewater Treatment: Prediction and Control Tools for the Dispersion of Pollutants in the Environment is divided is two sections. The first section covers the occurrence of emerging pollutants in environmental water while the second section covers state-of-the-art research on the removal of emerging pollutants from water using sustainable technologies. A total of 13 chapters addressing various topics related to the two sections are essentially based on recent developments in the respective field which could have a significant impact on the enhancement of the performance of wastewater treatment plants around the world, and especially in developing countries where access to clean and safe water remains a daily challenge.
Topology and Physics of Circular DNA presents comprehensive coverage of the physical properties of circular DNA. The author examines how topological constraints arising from cyclization of DNA lead to distinctive properties that make closed molecules radically different from linear DNA. The phenomenon of supercoiling, its geometric and topological analysis, and the formation of noncanonical structures in circular DNA under the influence of supercoiling are emphasized. The combination of consistent theoretical analysis and detailed treatment of major experimental approaches make Topology and Physics of Circular DNA an important reference volume for biophysicists, biochemists, molecular biologists, and researchers and students who want to expand their understanding of circular DNA.
The 3rd edition of this successful textbook continues to build on the strengths that were recognized by a 2008 Textbook Excellence Award from the Text and Academic Authors Association (TAA). Materials Chemistry addresses inorganic-, organic-, and nano-based materials from a structure vs. property treatment, providing a suitable breadth and depth coverage of the rapidly evolving materials field — in a concise format. The 3rd edition offers significant updates throughout, with expanded sections on sustainability, energy storage, metal-organic frameworks, solid electrolytes, solvothermal/microwave syntheses, integrated circuits, and nanotoxicity. Most appropriate for Junior/Senior undergraduate students, as well as first-year graduate students in chemistry, physics, or engineering fields, Materials Chemistry may also serve as a valuable reference to industrial researchers. Each chapter concludes with a section that describes important materials applications, and an updated list of thought-provoking questions.