Download or read book Controlling Chemical Reactivities Beyond Existing Paradigms written by Xinyang Li and published by . This book was released on 2022 with total page 136 pages. Available in PDF, EPUB and Kindle. Book excerpt: "Traditionally, there are two well-known ways to control chemical reactions, namely, thermodynamic control and kinetic control. However, recent experimental progress has demonstrated that there could be many other paradigms beyond these two textbook examples. For example, new experiments have demonstrated the quantum tunneling control for the reactivities, as well as the vibrational strong coupling (VSC) regime in polariton chemistry by coupling molecular vibrations with the quantized radiation mode inside an optical cavity. Nuclear quantum effects (NQEs), including quantum mechanical tunneling and the zero-point energy (ZPE), can play a vital role in certain chemical reactions. Although the quantum tunnel through a barrier has a well-known effect, the ability to use quantum tunneling to control the direction of a chemical reaction has only been recognized recently. A product that is neither favored kinetically nor thermodynamically can be formed through intrinsic quantum tunneling, without using any additional catalyst. This new strategy is referred to as tunneling control. Thus, it is essential to incorporate the NQEs in the study of tunneling-controlled chemical reactions. Polariton chemistry is an exciting emerging field on manipulating chemical reactivities using intrinsic quantum light-matter interactions. When an ensemble of molecules are put into an optical cavity (which is formed by having two reflecting mirrors), a set of new light-matter entangled states, so-called polaritons. The polariton states can be generated from the strong coupling between molecular vibrational excitations and photonic excitations, under the so-called VSC regime. It has been experimentally demonstrated that the cavity can modify the ground state reactivities under the VSC regime and change the selectivities among competing reaction pathways. This effect can potentially open up new possibilities for synthetic chemistry. However, a clear theoretical understanding of the fundamental mechanism remains elusive. To investigate the fundamental reactive mechanism behind these new paradigms, we use theoretical approaches and dynamics simulations to directly investigate these processes. The reaction rate constant can directly reflect the relative contribution of the quantum mechanical tunneling effects and capture dynamical effects that otherwise will not be included in the transition state theory (TST) rate constant. With the reaction rate theory, one can accurately calculate the chemical reaction rate constant through the molecular dynamics (MD) simulations and, therefore, provide new theoretical insights into tunneling controlled reactions and VSC polariton chemistry, both of which can potentially lead to new chemical reactivities. In this thesis, we have studied a tunneling-controlled reaction and the rate suppression originated from the light-matter interaction inside an optical cavity, through MD simulations and the Grote-Hynes (GH) theory. We have theoretically demonstrated that it is possible for tunneling to control the reaction directions and it is feasible as well to simulate tunneling-controlled reactions ab initio with NQEs included. For the VSC regime in polariton chemistry, we show that the resonant effects can arise from the non-Markovian nature of the cavity radiation mode, where the photons act like a solvent trapping the reactive molecules in the barrier region, hence slowing down the reaction rate"--Pages x-xi.
Download or read book Chemical Theory Beyond The Born oppenheimer Paradigm Nonadiabatic Electronic And Nuclear Dynamics In Chemical Reactions written by Kazuo Takatsuka and published by World Scientific. This book was released on 2014-12-09 with total page 446 pages. Available in PDF, EPUB and Kindle. Book excerpt: This unique volume offers a clear perspective of the relevant methodology relating to the chemical theory of the next generation beyond the Born-Oppenheimer paradigm. It bridges the gap between cutting-edge technology of attosecond laser science and the theory of chemical reactivity. The essence of this book lies in the method of nonadiabatic electron wavepacket dynamic, which will set a new foundation for theoretical chemistry.In light of the great progress of molecular electronic structure theory (quantum chemistry), the authors show a new direction towards nonadiabatic electron dynamics, in which quantum wavepackets have been theoretically and experimentally revealed to bifurcate into pieces due to the strong kinematic interactions between electrons and nuclei.The applications range from nonadiabatic chemical reactions in photochemical dynamics to chemistry in densely quasi-degenerated electronic states that largely fluctuate through their mutual nonadiabatic couplings. The latter is termed as “chemistry without the potential energy surfaces” and thereby virtually no theoretical approach has been made yet.Restarting from such a novel foundation of theoretical chemistry, the authors cast new light even on the traditional chemical notions such as the Pauling resonance theory, proton transfer, singlet biradical reactions, and so on.
Download or read book Silent Spring written by Rachel Carson and published by Houghton Mifflin Harcourt. This book was released on 2002 with total page 404 pages. Available in PDF, EPUB and Kindle. Book excerpt: The essential, cornerstone book of modern environmentalism is now offered in a handsome 40th anniversary edition which features a new Introduction by activist Terry Tempest Williams and a new Afterword by Carson biographer Linda Lear.
Download or read book Advanced Control of Chemical Processes 1994 written by D. Bonvin and published by Elsevier. This book was released on 2014-05-23 with total page 561 pages. Available in PDF, EPUB and Kindle. Book excerpt: This publication brings together the latest research findings in the key area of chemical process control; including dynamic modelling and simulation - modelling and model validation for application in linear and nonlinear model-based control: nonlinear model-based predictive control and optimization - to facilitate constrained real-time optimization of chemical processes; statistical control techniques - major developments in the statistical interpretation of measured data to guide future research; knowledge-based v model-based control - the integration of theoretical aspects of control and optimization theory with more recent developments in artificial intelligence and computer science.
Download or read book International Conference on Advances in Pattern Recognition written by Sameer Singh and published by Springer Science & Business Media. This book was released on 2012-12-06 with total page 474 pages. Available in PDF, EPUB and Kindle. Book excerpt: International Conference on Advances in Pattern Recognition (ICAPR 98) at Plymouth represents an important meeting for advanced research in pattern recognition. There is considerable interest in the areas of image processing, medical imaging, speech recognition, document analysis and character recognition, fuzzy data analysis and neural networks. ICAPR 98 is aimed at providing an international platform for invited research in this multi-disciplinary area. It is expected that the conference will grow in future years to include more research contributions that detail state-of the-art research in pattern recognition. ICAPR 98 attracted contributions from different countries of the highest quality. I should like to thank the programme and organising committee for doing an excellent job in organising this conference. The peer reviewed nature of the conference ensured high quality publications in these proceedings. My personal thanks to Mrs. Barbara Davies who served as conference secretary and worked tirelessly in organising the conference. I thank the organising chair for the local arrangements and our should also key-note, plenary and tutorial speakers for their valuable contributions to the conference. I also thank Springer-Verlag for publishing these proceedings that will be a valuable source of research reference for the readers. Finally, I thank all participants who made this conference successful.
Download or read book Beyond the Molecular Frontier written by National Research Council and published by National Academies Press. This book was released on 2003-03-19 with total page 238 pages. Available in PDF, EPUB and Kindle. Book excerpt: Chemistry and chemical engineering have changed significantly in the last decade. They have broadened their scopeâ€"into biology, nanotechnology, materials science, computation, and advanced methods of process systems engineering and controlâ€"so much that the programs in most chemistry and chemical engineering departments now barely resemble the classical notion of chemistry. Beyond the Molecular Frontier brings together research, discovery, and invention across the entire spectrum of the chemical sciencesâ€"from fundamental, molecular-level chemistry to large-scale chemical processing technology. This reflects the way the field has evolved, the synergy at universities between research and education in chemistry and chemical engineering, and the way chemists and chemical engineers work together in industry. The astonishing developments in science and engineering during the 20th century have made it possible to dream of new goals that might previously have been considered unthinkable. This book identifies the key opportunities and challenges for the chemical sciences, from basic research to societal needs and from terrorism defense to environmental protection, and it looks at the ways in which chemists and chemical engineers can work together to contribute to an improved future.
Download or read book Multiscale Molecular Methods in Applied Chemistry written by Barbara Kirchner and published by Springer Science & Business Media. This book was released on 2012-01-25 with total page 333 pages. Available in PDF, EPUB and Kindle. Book excerpt: First-Principles-Based Multiscale, Multiparadigm Molecular Mechanics and Dynamics Methods for Describing Complex Chemical Processes, by A. Jaramillo-Botero, R. Nielsen, R. Abrol, J. Su, T. Pascal, J. Mueller and W. A. Goddard.- Dynamic QM/MM: A Hybrid Approach to Simulating Gas–Liquid Interactions, by S. Yockel and G. C. Schatz.- Multiscale Modelling in Computational Heterogeneous Catalysis, by F. J. Keil.- Real-World Predictions from Ab Initio Molecular Dynamics Simulations, by B. Kirchner, P. J. di Dio and J. Hutter.- Nanoscale Wetting Under Electric Field from Molecular Simulations, by C. D. Daub, D. Bratko and A. Luzar.- Molecular Simulations of Retention in Chromatographic Systems: Use of Biased Monte Carlo Techniques to Access Multiple Time and Length Scales, by J. L. Rafferty, J. I. Siepmann, M. R. Schure.- Thermodynamic Properties for Applications in Chemical Industry via Classical Force Fields, by G. Guevara-Carrion, H. Hasse and J. Vrabec.- Multiscale Approaches and Perspectives to Modeling Aqueous Electrolytes and Polyelectrolytes, by L. Delle Site, C. Holm and N. F. A. van der Vegt.- Coarse-Grained Modeling for Macromolecular Chemistry, by H. A. Karimi-Varzaneh and F. Müller-Plathe.-
Download or read book Advanced Control of Chemical Processes written by and published by . This book was released on 1991 with total page 572 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Download or read book Beyond Boundaries written by Rudra Sil and published by State University of New York Press. This book was released on 2000-06-08 with total page 282 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book represents a critical yet constructive reappraisal of the role, and the limits, of the boundaries that define and separate disciplines and subfields in the social sciences, as well as the boundaries that divide distinct research traditions or paradigms in the analysis of international life. It provides an integrative and eclectic examination of the virtues of a more flexible division of labor, a division that facilitates more meaningful communication among scholars of different methodological persuasions investigating similar problems in international life. Part One addresses concrete issues in international studies ranging from international bargaining and interdependence to conceptions of collective identity. The essays therein serve as creative models for integrating concepts and analytic logics from different theoretical frameworks rooted in different disciplines. Part Two shifts the focus to more wide-ranging questions in the philosophy of the social sciences and the organization of social science research in order to shed new light on the value and validity of boundaries currently drawn between different schools, sects, disciplines, and subfields. Contributors include Tadashi Anno, Jean-Marc F. Blanchard, Anne L. Clunan, Eileen M. Doherty, Wade L. Huntley, Timothy W. Luke, Norrin M. Ripsman, and Rudra Sil.
Download or read book Sketches of Physics written by Roberta Citro and published by Springer Nature. This book was released on 2023-10-16 with total page 284 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book is a journey through the wonders of physics, the special thousandth volume of the renowned Lecture Notes in Physics book series. From quantum physics to solar physics, this volume showcases the beauty of physics in various fields. Written by series editors and colleagues, these essays are accessible to non-specialists and graduate-level students alike, making for an intriguing read for anyone interested in learning about physics beyond their own field of study. Explore the historical development of the series with two insightful forewords. List of essays: A New Era of Quantum Materials Mastery and Quantum Simulators In and Out of Equilibrium Evaluation and Utility of Wilsonian Naturalness The Geometric Phase: Consequences in Classical and Quantum Physics The Coming Decades of Quantum Simulation Insights into Complex Functions Exploring the Hottest Atmosphere with the Parker Solar Probe A Primer on the Riemann Hypothesis
Download or read book Available to Be Poisoned written by Dipali Mathur and published by Rowman & Littlefield. This book was released on 2022-09-23 with total page 221 pages. Available in PDF, EPUB and Kindle. Book excerpt: In Available to Be Poisoned: Toxicity as a Form of Life, Dipali Mathur contends that the saturation of the planet with toxic chemicals marks a deliberate and violent relationship with the Earth and its "others," born of colonialism and capitalism’s entwined histories. Mathur offers the concept of "toxicity as a form of life" to signpost the normalization of toxic exposure and analyzes how states use toxicity to control populations on the fringes of our global political economy by making them available to be poisoned.
Download or read book Managing Hazardous Reactions and Compounds in Process Chemistry written by Jaan A. Pesti and published by ACS Symposium. This book was released on 2015-07-31 with total page 0 pages. Available in PDF, EPUB and Kindle. Book excerpt: There is always potential for hazards during chemical reactions that can lead to accidents resulting in loss of time, equipment, products and harm to people. The hazards may result from uncontrolled exothermic reactions or secondary exothermic reactions such as decomposition of a reactant, reagent or product. Hazards may also occur from impurities or metal residues that can catalyze undesired exothermic reactions or decompositions. Many organic reactants, reagents, products as well as solvents have varying degrees of toxic effects and/or fire hazard if not handled properly. Improperly treated waste may also be a source of many hazards. Managing all these hazards effectively is very important for carrying out reactions safely, particularly on large scale. To achieve this goal, chemists and engineers need a clear understanding of the thermal characteristics of chemical reactions derived from accurate quantitative measurements and clear scientific knowledge of reaction mechanisms. They also need to build an expertise on handling toxic and flammable materials and proper procedures to waste treatment and disposal. To address these objectives, this book covers many topics on management of potential hazards in the chemical and pharmaceutical industries. The topics range from classical batch reactions to the latest innovative applications of continuous processes and flow chemistry. The applications range in scale from bench to manufacturing. The book contains 16 chapters on different aspects of managing chemical reaction hazards contributed by a group of internationally renowned leading chemical safety and hazard management experts. Their contributions make this book a valuable addition to the scientific literature
Download or read book Exploring Natural Product Chemistry written by A Bryan Hanley and published by Royal Society of Chemistry. This book was released on 2024-08-19 with total page 174 pages. Available in PDF, EPUB and Kindle. Book excerpt: Global warming and, even more recently, the COVID pandemic have brought into public focus our dependence on science and the lens with which it considers the world. Science is providing opportunities for new ways of thinking and has always opened new avenues for creative thought and advances. This book examines and summarises the developments and changes in approaches to organic and natural product chemistry as seen through the published works of the author and seeks to place them in a philosophical and societal context. Demonstrating and explaining how scientists and, more particularly, chemists arrive at a world view, it will show how this is predicated not just by scientific advances but also by societal influences. The author uses personal experience to detail progress through science. Techniques used in such investigations are alluded to but not described in detail since the interested reader can access the full published papers if required. Interesting both to the general, scientifically literate reader and to the specialist wanting information on natural product chemistry, the book does not create a rulebook for carrying out natural product chemistry but rather examines the processes that lie beneath the development of natural product chemistry and how this enables chemists to examine and interpret the world. Students of chemistry (whatever their age or stage of career) may also be interested in reading how peer reviewed and published material relates to the wider society view.
Download or read book The Philosophy of Chemistry written by Jean-Pierre Llored and published by Cambridge Scholars Publishing. This book was released on 2014-09-26 with total page 780 pages. Available in PDF, EPUB and Kindle. Book excerpt: This volume connects chemistry and philosophy in order to face questions raised by chemistry in our present world. The idea is first to develop a kind of philosophy of chemistry which is deeply rooted in the exploration of chemical activities. We thus work in close contact with chemists (technicians, engineers, researchers, and teachers). Following this line of reasoning, the first part of the book encourages current chemists to describe their workaday practices while insisting on the importance of attending to methodological, metrological, philosophical, and epistemological questions related to their activities. It deals with sustainable chemistry, chemical metrology, nanochemistry, and biochemistry, among other crucial topics. In doing so, those chemists invite historians and philosophers to provide ideas for future developments. In a nutshell, this part is a call for forthcoming collaborations focused on instruments and methods, that is on ways of doing chemistry. The second part of the book illustrates the multifarious ways to study chemistry and even proposes new approaches to doing so. Each approach is interesting and incomplete but the emergent whole is richer than any of its components. Analytical work needs socio-historical expertise as well as many other approaches in order to keep on investigating chemistry to greater and greater depth. This heterogeneity provides a wide set of methodological perspectives not only about current chemical practices but also about the ways to explore them philosophically. Each approach is a resource to study chemistry and to reflect upon what doing philosophy of science can mean. In the last part of the volume, philosophers and chemists propose new concepts or reshape older ones in order to think about chemistry. The act of conceptualization itself is queried as well as the relationships between concepts and chemical activities. Prefaced by Nobel Laureate in Chemistry, Roald Hoffmann, and by the President of the International Society for the Philosophy of Chemistry, Rom Harré, this volume is a plea for the emergence of a collective cleverness and aims to foster inventiveness.
Download or read book The Chaos Paradigm Developments and Applications in Engineering and Science written by Richard Alan Katz and published by American Institute of Physics. This book was released on 1994 with total page 328 pages. Available in PDF, EPUB and Kindle. Book excerpt: This text focuses on the promotion and accelerated application of nonlinear dynamics, chaotic and other advanced signal processing techniques in engineering and the sciences. Topics covered include nonlinear time series analysis and the processing and synthesis of chaotic signals.
Download or read book Condensed Matter and Materials Physics written by National Research Council and published by National Academies Press. This book was released on 2008-01-21 with total page 285 pages. Available in PDF, EPUB and Kindle. Book excerpt: The development of transistors, the integrated circuit, liquid-crystal displays, and even DVD players can be traced back to fundamental research pioneered in the field of condensed-matter and materials physics (CMPP). The United States has been a leader in the field, but that status is now in jeopardy. Condensed-Matter and Materials Physics, part of the Physics 2010 decadal survey project, assesses the present state of the field in the United States, examines possible directions for the 21st century, offers a set of scientific challenges for American researchers to tackle, and makes recommendations for effective spending of federal funds. This book maintains that the field of CMPP is certain to be principle to both scientific and economic advances over the next decade and the lack of an achievable plan would leave the United States behind. This book's discussion of the intellectual and technological challenges of the coming decade centers around six grand challenges concerning energy demand, the physics of life, information technology, nanotechnology, complex phenomena, and behavior far from equilibrium. Policy makers, university administrators, industry research and development executives dependent upon developments in CMPP, and scientists working in the field will find this book of interest.
Download or read book CONTROL SYSTEMS ROBOTICS AND AUTOMATION Volume XIII written by Heinz D. Unbehauen and published by EOLSS Publications. This book was released on 2009-10-11 with total page 516 pages. Available in PDF, EPUB and Kindle. Book excerpt: This Encyclopedia of Control Systems, Robotics, and Automation is a component of the global Encyclopedia of Life Support Systems EOLSS, which is an integrated compendium of twenty one Encyclopedias. This 22-volume set contains 240 chapters, each of size 5000-30000 words, with perspectives, applications and extensive illustrations. It is the only publication of its kind carrying state-of-the-art knowledge in the fields of Control Systems, Robotics, and Automation and is aimed, by virtue of the several applications, at the following five major target audiences: University and College Students, Educators, Professional Practitioners, Research Personnel and Policy Analysts, Managers, and Decision Makers and NGOs.
