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Development Of A Reaxff Reactive Force Field For Silicon Oxygen Hydrogen Fluorine Interactions And Applications To Hydroxylation And Friction
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Book Synopsis Development of a ReaxFF Reactive Force Field for Silicon/oxygen/hydrogen/fluorine Interactions and Applications to Hydroxylation and Friction by : Jejoon Yeon
Download or read book Development of a ReaxFF Reactive Force Field for Silicon/oxygen/hydrogen/fluorine Interactions and Applications to Hydroxylation and Friction written by Jejoon Yeon and published by . This book was released on 2016 with total page pages. Available in PDF, EPUB and Kindle. Book excerpt: Molecular dynamics (MD) simulations with the ReaxFF reactive force field were carried out to find the atomistic mechanisms for tribo-chemical reactions occurring at the sliding interface of fully-hydroxylated amorphous silica and oxidized silicon as a function of interfacial water amount. The ReaxFF-MD simulations showed a significant amount of mass transfer across the interface occurs during the sliding. In the absence of water molecules, the interfacial mixing was initiated by dehydroxylation followed by the Si-O-Si bond formation bridging two solid surfaces. In the presence of sub-monolayer thick water, the dissociation of water molecules can provide additional reaction pathways to form the Si-O-Si bridge bonds and mass transfers across the interface. However, when the amount of interfacial water molecules was large enough to form full monolayer, the degree of mass transfer was substantially reduced since the silicon atoms at the sliding interface were terminated with hydroxyl groups rather than forming interfacial Si-O-Si bridge bonds. The ReaxFF-MD simulations clearly showed the role of water molecules in atomic scale mechano-chemical processes during the sliding and provided physical insights into tribochemical wear processes of silicon oxide surfaces observed experimentally. In addition to this, we performed reactive force field molecular dynamics simulation to observe the hydrolysis reactions between water molecules and locally strained SiO2 geometries. We improved the Si/O/H force field from Fogarty et al.1, to more accurately describe the hydroxylation reaction barrier for strained and non-strained Si-O structures, which are about 20 kcal/mol and 30 kcal/mol, respectively. After optimization, energy barrier for the hydroxylation shows a good agreement with DFT data. The observation of silanol formation at the high-strain region of a silica nano-rod also supports the concept that the adsorption of water molecule: hydroxyl formation favors the geometry with higher strain energy. In addition, we found three distinct hydroxylation paths -- H3O+ formation reaction from the adsorbed water, proton donation from H3O+, and the direct dissociation of the adsorbed water molecule. Because water molecules and their hydrogen bond network behave differently with respect to temperature ranges, silanol formation is also affected by temperature. The formation of surface hydroxyl in an amorphous silica double slit displays a similar tendency: SiOH formation prefers high-strain sites. Silanol formation related with H3O+ formation and dissociation is observed in hydroxylation of amorphous SiO2, similar with the results from silica nano wire simulation. These results are particularly relevant to the tribological characteristics of surfaces, enabling the prediction of the attachment site of the lubrication film on silica surfaces with a locally strained geometry.
Author :Mohammad H. Tamdgidi Publisher :Ahead Publishing House (imprint: Okcir Press) ISBN 13 :164098013X Total Pages :1000 pages Book Rating :4.6/5 (49 download)
Book Synopsis Liberating Sociology: From Newtonian Toward Quantum Imaginations: Volume 1: Unriddling the Quantum Enigma by : Mohammad H. Tamdgidi
Download or read book Liberating Sociology: From Newtonian Toward Quantum Imaginations: Volume 1: Unriddling the Quantum Enigma written by Mohammad H. Tamdgidi and published by Ahead Publishing House (imprint: Okcir Press). This book was released on 2020-01-20 with total page 1000 pages. Available in PDF, EPUB and Kindle. Book excerpt: In this major new study in the sociology of scientific knowledge, social theorist Mohammad H. Tamdgidi reports having unriddled the so-called ‘quantum enigma.’ This book opens the lid of the Schrödinger’s Cat box of the ‘quantum enigma’ after decades and finds something both odd and familiar: Not only the cat is both alive and dead, it has morphed into an elephant in the room in whose interpretation Einstein, Bohr, Bohm, and others were each both right and wrong because the enigma has acquired both localized and spread-out features whose unriddling requires both physics and sociology amid both transdisciplinary and transcultural contexts. The book offers, in a transdisciplinary and transcultural sociology of self-knowledge framework, a relativistic interpretation to advance a liberating quantum sociology. Deeper methodological grounding to further advance the sociological imagination requires investigating whether and how relativistic and quantum scientific revolutions can induce a liberating reinvention of sociology in favor of creative research and a just global society. This, however, necessarily leads us to confront an elephant in the room, the ‘quantum enigma.’ In Unriddling the Quantum Enigma, the first volume of the series commonly titled Liberating Sociology: From Newtonian toward Quantum Imaginations, sociologist Mohammad H. Tamdgidi argues that unriddling the ‘quantum enigma’ depends on whether and how we succeed in dehabituating ourselves in favor of unified relativistic and quantum visions from the historically and ideologically inherited, classical Newtonian modes of imagining reality that have subconsciously persisted in the ways we have gone about posing and interpreting (or not) the enigma itself for more than a century. Once this veil is lifted and the enigma unriddled, he argues, it becomes possible to reinterpret the relativistic and quantum ways of imagining reality (including social reality) in terms of a unified, nonreductive, creative dialectic of part and whole that fosters quantum sociological imaginations, methods, theories, and practices favoring liberating and just social outcomes. The essays in this volume develop a set of relativistic interpretive solutions to the quantum enigma. Following a survey of relevant studies, and an introduction to the transdisciplinary and transcultural sociology of self-knowledge framing the study, overviews of Newtonianism, relativity and quantum scientific revolutions, the quantum enigma, and its main interpretations to date are offered. They are followed by a study of the notion of the “wave-particle duality of light” and the various experiments associated with the quantum enigma in order to arrive at a relativistic interpretation of the enigma, one that is shown to be capable of critically cohering other offered interpretations. The book concludes with a heuristic presentation of the ontology, epistemology, and methodology of what Tamdgidi calls the creative dialectics of reality. The volume essays involve critical, comparative/integrative reflections on the relevant works of founding and contemporary scientists and scholars in the field. This study is the first in the monograph series “Tayyebeh Series in East-West Research and Translation” of Human Architecture: Journal of the Sociology of Self-Knowledge (XIII, 2020), published by OKCIR: Omar Khayyam Center for Integrative Research in Utopia, Mysticism, and Science (Utopystics). OKCIR is dedicated to exploring, in a simultaneously world-historical and self-reflective framework, the human search for a just global society. It aims to develop new conceptual (methodological, theoretical, historical), practical, pedagogical, inspirational and disseminative structures of knowledge whereby the individual can radically understand and determine how world-history and her/his selves constitute one another. Reviews “Mohammad H. Tamdgidi’s Liberating Sociology: From Newtonian Toward Quantum Imaginations, Volume 1, Unriddling the Quantum Enigma hits the proverbial nail on the head of an ongoing problem not only in sociology but also much social science—namely, many practitioners’ allegiance, consciously or otherwise, to persisting conceptions of ‘science’ that get in the way of scientific and other forms of theoretical advancement. Newtonianism has achieved the status of an idol and its methodology a fetish, the consequence of which is an ongoing failure to think through important problems of uncertainty, indeterminacy, multivariation, multidisciplinarity, and false dilemmas of individual agency versus structure, among many others. Tamdgidi has done great service to social thought by bringing to the fore this problem of disciplinary decadence and offering, in effect, a call for its teleological suspension—thinking beyond disciplinarity—through drawing upon and communicating with the resources of quantum theory not as a fetish but instead as an opening for other possibilities of social, including human, understanding. The implications are far-reaching as they offer, as the main title attests, liberating sociology from persistent epistemic shackles and thus many disciplines and fields connected to things ‘social.’ This is exciting work. A triumph! The reader is left with enthusiasm for the second volume and theorists of many kinds with proverbial work to be done.” — Professor Lewis R. Gordon, Honorary President of the Global Center for Advanced Studies and author of Disciplinary Decadence: Living Thought in Trying Times (Routledge/Paradigm, 2006), and Freedom, Justice, and Decolonization (Routledge, forthcoming 2020) "Social sciences are still using metatheoretical models of science based on 19th century newtonian concepts of "time and space". Mohammad H. Tamdgidi has produced a 'tour de force' in social theory leaving behind the old newtonian worldview that still informs the social sciences towards a 21st century non-dualistic, non-reductionist, transcultural, transdisciplinary, post-Einsteinian quantum concept of TimeSpace. Tamdgidi goes beyond previous efforts done by titans of social theory such as Immanuel Wallerstein and Kyriakos Kontopoulos. This book is a quantum leap in the social sciences at large. Tamdgidi decolonizes the social sciences away from its Eurocentric colonial foundations bringing it closer not only to contemporary natural sciences but also to its convergence with the old Eastern philosophical and mystical worldviews. This book is a masterpiece in social theory for a 21st century decolonial social science. A must read!" — Professor Ramon Grosfoguel, University of California at Berkeley "Tamdgidi’s Liberating Sociology succeeds in adding physical structures to the breadth of the world-changing vision of C. Wright Mills, the man who mentored me at Columbia. Relativity theory and quantum mechanics can help us to understand the human universe no less than the physical universe. Just as my Creating Life Before Death challenges bureaucracy’s conformist orientation, so does Liberating Sociology“liberate the infinite possibilities inherent in us.” Given our isolation in the Coronavirus era, we have time to follow Tamdgidi in his journey into the depth of inner space, where few men have gone before. It is there that we can gain emotional strength, just as Churchill, Roosevelt and Mandela empowered themselves. That personal development was needed to address not only their own personal problems, but also the mammoth problems of their societies. We must learn to do the same." — Bernard Phillips, Emeritus Sociology Professor, Boston University
Book Synopsis Polymeric and Self Assembled Hydrogels by : Xian Jun Loh
Download or read book Polymeric and Self Assembled Hydrogels written by Xian Jun Loh and published by Royal Society of Chemistry. This book was released on 2013 with total page 275 pages. Available in PDF, EPUB and Kindle. Book excerpt: The only book to give a complete picture of current hydrogel research, covering all the major applications as well as the fundamental principles behind them.
Book Synopsis Zeolites and Metal-organic Frameworks by : Vincent Blay
Download or read book Zeolites and Metal-organic Frameworks written by Vincent Blay and published by . This book was released on 2018 with total page 0 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book examines Zeolites and Metal-Organic Frameworks. It explains the different synthetic routes available to prepare these materials, and examines how they are used by science and industry.
Book Synopsis Oxide Materials at the Two-Dimensional Limit by : Falko P. Netzer
Download or read book Oxide Materials at the Two-Dimensional Limit written by Falko P. Netzer and published by Springer. This book was released on 2016-04-01 with total page 403 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book summarizes the current knowledge of two-dimensional oxide materials. The fundamental properties of 2-D oxide systems are explored in terms of atomic structure, electronic behavior and surface chemistry. The concept of polarity in determining the stability of 2-D oxide layers is examined, charge transfer effects in ultrathin oxide films are reviewed as well as the role of defects in 2-D oxide films. The novel structure concepts that apply in oxide systems of low dimensionality are addressed, and a chapter giving an overview of state-of-the-art theoretical methods for electronic structure determination of nanostructured oxides is included. Special emphasis is given to a balanced view from the experimental and the theoretical side. Two-dimensional materials, and 2-D oxides in particular, have outstanding behavior due to dimensionality and proximity effects. Several chapters treat prototypical model systems as illustrative examples to discuss the peculiar physical and chemical properties of 2-D oxide systems. The chapters are written by renowned experts in the field.
Book Synopsis Electronic Structure Methods for Complex Materials by : Wai-Yim Ching
Download or read book Electronic Structure Methods for Complex Materials written by Wai-Yim Ching and published by OUP Oxford. This book was released on 2012-05-17 with total page 328 pages. Available in PDF, EPUB and Kindle. Book excerpt: Density functional theory (DFT) has blossomed in the past few decades into a powerful tool that is used by experimentalists and theoreticians alike. This book highlights the extensive contributions that the DFT-based OLCAO method has made to progress in this field, and it demonstrates its competitiveness for performing ab initio calculations on large and complex models of practical systems. A brief historical account and introduction to the elements of the theory set the stage for discussions on semiconductors, insulators, crystalline metals and alloys, complex crystals, non-crystalline solids and liquids, microstructure containing systems and those containing impurities, defects, and surfaces, biomolecular systems, and the technique of ab initio core level spectroscopy calculation.
Book Synopsis Introduction to Structural Chemistry by : Stepan S. Batsanov
Download or read book Introduction to Structural Chemistry written by Stepan S. Batsanov and published by Springer Science & Business Media. This book was released on 2012-11-29 with total page 548 pages. Available in PDF, EPUB and Kindle. Book excerpt: A concise description of models and quantitative parameters in structural chemistry and their interrelations, with 280 tables and >3000 references giving the most up-to-date experimental data on energy characteristics of atoms, molecules and crystals (ionisation potentials, electron affinities, bond energies, heats of phase transitions, band and lattice energies), optical properties (refractive index, polarisability), spectroscopic characteristics and geometrical parameters (bond distances and angles, coordination numbers) of substances in gaseous, liquid and solid states, in glasses and melts, for various thermodynamic conditions. Systems of metallic, covalent, ionic and van der Waals radii, effective atomic charges and other empirical and semi-empirical models are critically revised. Special attention is given to new and growing areas: structural studies of solids under high pressures and van der Waals molecules in gases. The book is addressed to researchers, academics, postgraduates and advanced-course students in crystallography, materials science, physical chemistry of solids.
Book Synopsis Comprehensive Handbook of Chemical Bond Energies by : Yu-Ran Luo
Download or read book Comprehensive Handbook of Chemical Bond Energies written by Yu-Ran Luo and published by CRC Press. This book was released on 2007-03-09 with total page 1685 pages. Available in PDF, EPUB and Kindle. Book excerpt: Understanding the energy it takes to build or break chemical bonds is essential for scientists and engineers in a wide range of innovative fields, including catalysis, nanomaterials, bioengineering, environmental chemistry, and space science. Reflecting the frequent additions and updates of bond dissociation energy (BDE) data throughout the literat
Book Synopsis Fundamentals of Sum-Frequency Spectroscopy by : Y. R. Shen
Download or read book Fundamentals of Sum-Frequency Spectroscopy written by Y. R. Shen and published by Cambridge University Press. This book was released on 2016-02-18 with total page 570 pages. Available in PDF, EPUB and Kindle. Book excerpt: The first book on the topic, and written by the founder of the technique, this comprehensive resource provides a detailed overview of sum-frequency spectroscopy, its fundamental principles, and the wide range of applications for surfaces, interfaces, and bulk. Beginning with an overview of the historical context, and introductions to the basic theory of nonlinear optics and surface sum-frequency generation, topics covered include discussion of different experimental arrangements adopted by researchers, notes on proper data analysis, an up-to-date survey commenting on the wide range of successful applications of the tool, and a valuable insight into current unsolved problems and potential areas to be explored in the future. With the addition of chapter appendices that offer the opportunity for more in-depth theoretical discussion, this is an essential resource that integrates all aspects of the subject and is ideal for anyone using, or interested in using, sum-frequency spectroscopy.
Download or read book COSMO-RS written by Andreas Klamt and published by Elsevier. This book was released on 2005-07-26 with total page 247 pages. Available in PDF, EPUB and Kindle. Book excerpt: The COSMO-RS technique is a novel method for predicting the thermodynamic properties of pure and mixed fluids which are important in many areas, ranging from chemical engineering to drug design. COSMO-RS, From Quantum Chemistry to Fluid Phase Thermodynamics and Drug Design is about this novel technology, which has recently proven to be the most reliable and efficient tool for the prediction of vapour-liquid equilibria. In contrast to group contribution methods, which depend on an extremely large number of experimental data, COSMO-RS calculates the thermodynamic data from molecular surface polarity distributions, resulting from quantum chemical calculations of the individual compounds in the mixture. In this book, the author cleverly combines a vivid overview of the partly demanding theoretical steps with a deeper analysis of their scientific background and justification. Aimed at theoretical chemists, computational chemists, physical chemists, chemical engineers, thermodynamicists as well as students,academic and industrial experts, COSMO-RS, From Quantum Chemistry to Fluid Phase Thermodynamics and Drug Design provides a novel viewpoint to anyone looking to gain more insight into the theory and potential of the unique method, COSMO-RS. - The only book currently available on COSMO-RS technique - Provides a novel viewpoint for the scientific understanding and for the practical quantitative treatment of fluid phase thermodynamics - Includes illustrative examples of the COSMOtherm program
Book Synopsis The Chemistry of Membranes Used in Fuel Cells by : Shulamith Schlick
Download or read book The Chemistry of Membranes Used in Fuel Cells written by Shulamith Schlick and published by John Wiley & Sons. This book was released on 2018-02-13 with total page 300 pages. Available in PDF, EPUB and Kindle. Book excerpt: Examines the important topic of fuel cell science by way of combining membrane design, chemical degradation mechanisms, and stabilization strategies This book describes the mechanism of membrane degradation and stabilization, as well as the search for stable membranes that can be used in alkaline fuel cells. Arranged in ten chapters, the book presents detailed studies that can help readers understand the attack and degradation mechanisms of polymer membranes and mitigation strategies. Coverage starts from fundamentals and moves to different fuel cell membrane types and methods to profile and analyze them. The Chemistry of Membranes Used in Fuel Cells: Degradation and Stabilization features chapters on: Fuel Cell Fundamentals: The Evolution of Fuel Cells and their Components; Degradation Mechanism of Perfluorinated Membranes; Ranking the Stability of Perfluorinated Membranes Used in Fuel Cells to Attack by Hydroxyl Radicals; Stabilization Mechanism of Perfluorinated Membranes by Ce(III) and Mn(II); Hydrocarbon Proton Exchange Membranes; Stabilization of Perfluorinated Membranes Using Nanoparticle Additives; Degradation Mechanism in Aquivion Perfluorinated Membranes and Stabilization Strategies; Anion Exchange Membrane Fuel Cells: Synthesis and Stability; In-depth Profiling of Degradation Processes in Nafion Due to Pt Dissolution and Migration into the Membrane; and Quantum Mechanical Calculations of the Degradation Mechanism in Perfluorinated Membranes. Brings together aspects of membrane design, chemical degradation mechanisms and stabilization strategies Emphasizes chemistry of fuel cells, which is underemphasized in other books Includes discussion of fuel cell performance and behavior, analytical profiling methods, and quantum mechanical calculations The Chemistry of Membranes Used in Fuel Cells is an ideal book for polymer scientists, chemists, chemical engineers, electrochemists, material scientists, energy and electrical engineers, and physicists. It is also important for grad students studying advanced polymers and applications.
Book Synopsis Corrosion of Glass by : David E. Clark
Download or read book Corrosion of Glass written by David E. Clark and published by . This book was released on 1979-01-01 with total page 75 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Book Synopsis Nanomaterials for Sustainable Energy by : Quan Li
Download or read book Nanomaterials for Sustainable Energy written by Quan Li and published by Springer. This book was released on 2016-05-12 with total page 602 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book presents the unique mechanical, electrical, and optical properties of nanomaterials, which play an important role in the recent advances of energy-related applications. Different nanomaterials have been employed in energy saving, generation, harvest, conversion, storage, and transport processes very effectively and efficiently. Recent progress in the preparation, characterization and usage of 1D, 2D nanomaterials and hybrid architectures for energy-related applications and relevant technologies and devices, such as solar cells, thermoelectronics, piezoelectronics, solar water splitting, hydrogen production/storage, fuel cells, batteries, and supercapacitors is covered. Moreover, the book also highlights novel approaches in nanomaterials design and synthesis and evaluating materials sustainability issues. Contributions from active and leading experts regarding important aspects like the synthesis, assembly, and properties of nanomaterials for energy-related applications are compiled into a reference book. As evident from the diverse topics, the book will be very valuable to researchers working in the intersection of physics, chemistry, biology, materials science and engineering. It may set the standard and stimulates future developments in this rapidly emerging fertile frontier of nanomaterials for energy.
Book Synopsis Catalysis and Zeolites by : Jens Weitkamp
Download or read book Catalysis and Zeolites written by Jens Weitkamp and published by Springer Science & Business Media. This book was released on 2013-04-17 with total page 582 pages. Available in PDF, EPUB and Kindle. Book excerpt: Zeolites occur in nature and have been known for almost 250 years as alumino silicate minerals. Examples are clinoptilolite, mordenite, offretite, ferrierite, erionite and chabazite. Today, most of these and many other zeolites are of great interest in heterogeneous catalysis, yet their naturally occurring forms are of limited value as catalysts because nature has not optimized their properties for catalytic applications and the naturally occurring zeolites almost always contain undesired impurity phases. It was only with the advent of synthetic zeolites in the period from about 1948 to 1959 (thanks to the pioneering work of R. M. Barrer and R. M. Milton) that this class of porous materials began to playa role in catalysis. A landmark event was the introduction of synthetic faujasites (zeolite X at first, zeolite Y slightly later) as catalysts in fluid catalytic cracking (FCC) of heavy petroleum distillates in 1962, one of the most important chemical processes with a worldwide capacity of the order of 500 million t/a. Compared to the previously used amorphous silica-alumina catalysts, the zeolites were not only orders of magnitude more active, which enabled drastic process engineering improvements to be made, but they also brought about a significant increase in the yield of the target product, viz. motor gasoline. With the huge FCC capacity worldwide, the added value of this yield enhancement is of the order of 10 billion US $ per year.
Book Synopsis Alumina Ceramics by : Andrew J. Ruys
Download or read book Alumina Ceramics written by Andrew J. Ruys and published by Woodhead Publishing. This book was released on 2018-10-20 with total page 582 pages. Available in PDF, EPUB and Kindle. Book excerpt: Alumina Ceramics: Biomedical and Clinical Applications examines the extraordinary material, Alumina, and its use in biomedicine and industry. Sections discuss the fundamentals of Alumina Ceramics, look at the various industrial applications, and examine a variety of medical applications. Readers will find this to be an invaluable and unique resource for researchers, clinical professionals, engineers, and advanced level students. Alumina ceramics are a leading biomaterial used for specialist medical applications, such as bionic implants and tissue engineering, and the only biomaterial commercially viable for use as bearings for orthopedic hip replacements. As such, this book is a timely resource on the topics discussed. - Provides a unique and thorough review of Alumina ceramics - Written by one of the world's leading experts in bioceramics and advanced industrial ceramics, especially alumina - Targeted to researchers in the materials, clinical and dental fields - Enables the non-expert with an overview of the underlying alumina technology, major challenges, major successes and future directions
Download or read book Superlubricity written by Ali Erdemir and published by Elsevier. This book was released on 2007-03-30 with total page 525 pages. Available in PDF, EPUB and Kindle. Book excerpt: Superlubricity is defined as a sliding regime in which friction or resistance to sliding vanishes. It has been shown that energy can be conserved by further reducing/removing friction in moving mechanical systems and this book includes contributions from world-renowned scientists who address some of the most fundamental research issues in overcoming friction. Superlubricity reviews the latest methods and materials in this area of research that are aimed at removing friction in nano-to-micro scale machines and large scale engineering components. Insight is also given into the atomic-scale origins of friction in general and superlubricity while other chapters focus on experimental and practical aspects or impacts of superlubricity that will be very useful for broader industrial community.* Reviews the latest fundamental research in superlubricity today* Presents 'state-of-the-art' methods, materials, and experimental techniques* Latest developments in tribomaterials, coatings, and lubricants providing superlubricity
Author :University of North Carolina Chapel Hill Publisher :Elsevier Health Sciences ISBN 13 :8131258572 Total Pages :11 pages Book Rating :4.1/5 (312 download)
Book Synopsis Head and Neck - Face by : University of North Carolina Chapel Hill
Download or read book Head and Neck - Face written by University of North Carolina Chapel Hill and published by Elsevier Health Sciences. This book was released on 2019-08-31 with total page 11 pages. Available in PDF, EPUB and Kindle. Book excerpt: Head and Neck - Face
