Download or read book Excursions in Chemical Dynamics written by Shervin Fatehi and published by . This book was released on 2010 with total page 240 pages. Available in PDF, EPUB and Kindle. Book excerpt: As early as 1929, Dirac was sufficiently confident in the new quantum theory to assert that the physical laws underlying all chemistry were known; what remained, then, was to find tractable approximations within which to apply them. The most famous of these approximations, due to Born and Oppenheimer, partitions chemistry as formulated quantum mechanically into separate electronic and nuclear problems. While treatments of electronic structure within this framework are now routine among chemists, nuclei are still often treated classically. It is impossible, however, to be certain as to whether nuclear quantum effects will contribute to the physics of any given system. The present work addresses these effects at varying levels of approximation and in the context both of concrete systems (aqueous solutions and isolated molecules) and general methodology. After a brief introduction in Chapter 1, we proceed in Chapter 2 to discuss recent X-ray photoelectron spectra on aqueous hydroxide solutions, which were seen to exhibit the off-site Auger decay process known as intercoulombic decay (ICD). Arguments were made regarding the necessary conditions for ICD to occur -- specifically, that it would take place selectively along a hydrogen bond donated by the hydroxide ion. This mechanistic claim ties in with an ongoing controversy over the solvation structure of hydroxide and would constitute decisive evidence for the hypercoordinated model (which allows transient hydrogen bond donation by hydroxide) over the proton-hole model (which does not). We have performed X-ray absorption calculations using the eXcited electron and Core Hole (XCH) method that indicate that hydrogen-bond donation is not a prerequisite for ICD in this system. Additional calculations suggest that X-ray absorption techniques are also unlikely to be able to distinguish between the two solvation models. In reaching these conclusions, we stress that there are general theoretical criteria for the occurrence of ICD and suggest that they may be used predictively. We further propose that our criteria can be combined with the XCH method to aid in the rational design of a new type of chemo-/radio-therapy protocol for cancer treatment. In particular, we are preparing a proof-of-principle experiment on a model biological solution of bismuth, citrate, and urea. In Chapter 3, we address nuclear motion explicitly. Several models of the X-ray absorption spectrum of nitrogen gas (N2) are studied in the context of the standard Born-Oppenheimer approximation and XCH. Systematic improvements are made to an initially classical model that includes nuclear motion exactly, beginning with the substitution of the quantum mechanical nuclear density in the bond length R for its classical counterpart, followed by the addition of zero-point energy and other level-shifting effects, and finally the inclusion of explicit rovibrational quantization of both the ground and excited states. The quantization is determined exactly using the Colbert-Miller discrete variable representation (DVR), with further details provided in a pair of appendices. It is shown that the spectrum can be predicted semiquantitatively within this simple framework and that it compares respectably well with the prediction obtained using more accurate potentials. With respect to nuclear dynamics, the key lesson is that quantization of nuclear motion is absolutely essential if one wishes to capture fine structure in the spectrum; simpler approaches will, at best, properly reproduce a sharp absorption edge. In Chapter 4, we examine a method for the approximate inclusion of true dynamical effects associated with moment-to-moment nuclear motion. In particular, we study ring polymer molecular dynamics (RPMD), which (though developed recently) has already proven to be a useful theory for the calculation of a wide variety of properties of chemical systems. It is founded, however, on a heuristic extension of the rigorously-derived method of path integral molecular dynamics (PIMD). We attempt to derive the method by way of judicious approximations to exact expressions for the correlation function and, that failing, by "reverse engineering." These attempts do not succeed, in general, but may eventually provide a means of obtaining the method in the case of a harmonic oscillator, for which it is exact. At the very least, the expressions obtained offer further evidence that RPMD is a reasonable extension of rigorous methods.
Download or read book Physical Chemistry for Engineers written by James E. Patterson and published by . This book was released on 2018-08-17 with total page 502 pages. Available in PDF, EPUB and Kindle. Book excerpt: Physical Chemistry for Engineers: A Guided Tour provides students with a comprehensive exploration of the entire field of physical chemistry, with particular emphasis on molecular behavior. The book helps students develop a clear understanding of the modern, molecular view of the physical world, along with an appreciation of the use of molecular models in describing physical systems. Section I of the text provides students with an introduction to physical chemistry
Download or read book Chemical Dynamics in Freshwater Ecosystems written by Frank A.P.C. Gobas and published by CRC Press. This book was released on 2018-01-18 with total page 260 pages. Available in PDF, EPUB and Kindle. Book excerpt: Chemical Dynamics in Freshwater Ecosystems reviews the processes that control the distribution and impacts of chemical substances discharged into freshwater aquatic environments. The book focuses on the relationships between chemical emissions and the resulting ambient concentration in water, sediments, fish, benthos, plants, and other components of real aquatic ecosystems. Hydrodynamics, sediment dynamics, chemical fate processes, bioaccumulation, and food-chain transfer are major topics discussed in the book. Case studies and models are used to illustrate how quantitative predictions of chemical dynamics and behavior in the aquatic environment can be made. Chemical Dynamics in Freshwater Ecosystems is an excellent reference for aquatic toxicologists, wildlife toxicologists, wildlife biologists, environmental chemists, governmental regulators, environmental modelers, consultants, and students studying the effects of chemicals on aquatic environments.
Download or read book Physical Chemistry for Engineers A Guided Tour written by James E. Patterson and published by . This book was released on 2018-08-17 with total page 502 pages. Available in PDF, EPUB and Kindle. Book excerpt: Physical Chemistry for Engineers: A Guided Tour provides students with a comprehensive exploration of the entire field of physical chemistry, with particular emphasis on molecular behavior. The book helps students develop a clear understanding of the modern, molecular view of the physical world, along with an appreciation of the use of molecular models in describing physical systems. Section I of the text provides students with an introduction to physical chemistry and the Ideal Gas Law, then establishes the foundation of statistical mechanics, including probability and the Boltzmann distribution, all leading to kinetic molecular theory. Section II covers chemical kinetics, including chapters dedicated to collision theory, rate laws, reaction mechanisms, and surface reactions. Section III covers the fundamentals of quantum mechanics and spectroscopy. Section IV explores statistical mechanics to a greater degree, and shows students how to apply knowledge of microscopic behavior to predict bulk properties. Section V covers the fundamentals of chemical thermodynamics and introduces students to the Laws of Thermodynamics, Gibbs Energy, and more. The final section discusses transition state theory and the philosophy of physical chemistry. Physical Chemistry for Engineers is particularly well suited for chemical engineering programs, but could also be used in other engineering disciplines and materials science. By presenting students with foundational information that prepares them for more advanced courses in their respective disciplines, the text is ideal for one- or two-semester undergraduate courses in physical chemistry. James E. Patterson earned his Ph.D. in physical chemistry from the University of Illinois at Urbana-Champaign and his B.S. and M.S. degrees in chemistry from Brigham Young University. He is an associate professor of chemistry and biochemistry at Brigham Young University. Dr. Patterson's current research involves developing a molecular-level understanding of the response of materials to mechanical, chemical, and thermal stress. He has applied for multiple patents, and his work has been included in reputable journals such as Physical Review Letters, Journal of Physical Chemistry, Vibrational Spectroscopy, and Analytical Chemistry, to name a few.
Download or read book Frontiers of Chemical Dynamics written by E. Yurtsever and published by Springer Science & Business Media. This book was released on 2012-12-06 with total page 414 pages. Available in PDF, EPUB and Kindle. Book excerpt: This volume contains the lectures presented at the NATO Advanced Study Institute (ASI) on " Frontiers of Chemical Dynamics ", held in the Club AIda, Kerner, Turkey, from 5th September to 16th September 1994. The Kerner area, famous for its pristine beaches and craggy mountains provided an excellent atmosphere for an intellectually and socially active meeting. The first class facilities of Club AIda allowed the participants to concentrate on the scientific activities without any outside interferences and disturbances. The main objective of the meeting was to bring experts of chemical dynamics to discuss problems from both experimental and theoretical points of view. The organizing committee has helped a great deal to collect an impressive list of lecturers, although there were quite a number of other scientists whom we would have liked to invite. Unfortunately, the number of lecturers is limited and we had to leave out some of them. The selection of the lecturers from a very long list was a difficult process and those who are approached in our very first attempt were all known for giving very good lectures. The purpose of the ASI's are mainly educational even though they may be at a very high level and it is essential to keep in mind the pedagogical aspects of the meeting without sacrificing the scientific quality. This point was underlined several times in our communications with lecturers.
Download or read book Chemical Dynamics in Condensed Phases written by Abraham Nitzan and published by Oxford University Press. This book was released on 2006-04-06 with total page 743 pages. Available in PDF, EPUB and Kindle. Book excerpt: Graduate level textbook presenting some of the most fundamental processes that underlie physical, chemical and biological phenomena in complex condensed phase systems. Includes in-depth descriptions of relevant methodologies, and provides ample introductory material for readers of different backgrounds.
Download or read book Advances in Chemical Reaction Dynamics written by Peter M. Rentzepis and published by Springer Science & Business Media. This book was released on 2012-12-06 with total page 608 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book contains the formal lectures and contributed papers presented at the NATO Advanced Study Institute on. the Advances in Chemical Reaction Dynamics. The meeting convened at the city of Iraklion, Crete, Greece on 25 August 1985 and continued to 7 September 1985. The material presented describes the fundamental and recent advances in experimental and theoretical aspects of, reaction dynamics. A large section is devoted to electronically excited states, ionic species, and free radicals, relevant to chemical sys tems. In addition recent advances in gas phase polymerization, formation of clusters, and energy release processes in energetic materials were presented. Selected papers deal with topics such as the dynamics of electric field effects in low polar solutions, high electric field perturbations and relaxation of dipole equilibria, correlation in picosecond/laser pulse scattering, and applications to fast reaction dynamics. Picosecond transient Raman spectroscopy which has been used for the elucidation of reaction dynamics and structural changes occurring during the course of ultrafast chemical reactions; propagation of turbulent flames and detonations in gaseous· energetic systems are also discussed in some detail. In addition a large portion of the program was devoted to current experimental and theoretical studies of the structure of the transition state as inferred from product state distributions; translational energy release in the photodissociation of aromatic molecules; intramolecu lar and intraionic dynamic processes.
Download or read book An Introduction to Nonlinear Chemical Dynamics written by Irving R. Epstein and published by Oxford University Press. This book was released on 1998-10-22 with total page 407 pages. Available in PDF, EPUB and Kindle. Book excerpt: Assuming no more than an undergraduate knowledge of chemistry, the authors take the reader through the necessary mathematical and theoretical background of oscillating reactions, chaos and chemical waves to advanced topics of current research interest in chemical systems.
Download or read book Molecular Dynamics Simulations of Disordered Materials written by Carlo Massobrio and published by Springer. This book was released on 2015-04-22 with total page 540 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book is a unique reference work in the area of atomic-scale simulation of glasses. For the first time, a highly selected panel of about 20 researchers provides, in a single book, their views, methodologies and applications on the use of molecular dynamics as a tool to describe glassy materials. The book covers a wide range of systems covering "traditional" network glasses, such as chalcogenides and oxides, as well as glasses for applications in the area of phase change materials. The novelty of this work is the interplay between molecular dynamics methods (both at the classical and first-principles level) and the structure of materials for which, quite often, direct experimental structural information is rather scarce or absent. The book features specific examples of how quite subtle features of the structure of glasses can be unraveled by relying on the predictive power of molecular dynamics, used in connection with a realistic description of forces.
Download or read book Chemical Dynamics written by National Academy of Sciences, United States. National Research Council. Committee for the Survey of Chemistry. Panel on Chemical Dynamics and published by . This book was released on 1966 with total page 73 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Download or read book Metal water Reactions written by E. Janssen and published by . This book was released on 1958 with total page 102 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Download or read book Excursions in Stochastic Dynamics of Complex Biological Systems written by Serguei Georgievich Plyasunov and published by . This book was released on 2005 with total page 344 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Download or read book Molecular Dynamics Simulation written by Giovanni Ciccotti and published by MDPI. This book was released on 2018-10-08 with total page 627 pages. Available in PDF, EPUB and Kindle. Book excerpt: Printed Edition of the Special Issue Published in Entropy
Download or read book Nonlinear Dynamics written by Todd Evans and published by BoD – Books on Demand. This book was released on 2010-01-01 with total page 378 pages. Available in PDF, EPUB and Kindle. Book excerpt: This volume covers a diverse collection of topics dealing with some of the fundamental concepts and applications embodied in the study of nonlinear dynamics. Each of the 15 chapters contained in this compendium generally fit into one of five topical areas: physics applications, nonlinear oscillators, electrical and mechanical systems, biological and behavioral applications or random processes. The authors of these chapters have contributed a stimulating cross section of new results, which provide a fertile spectrum of ideas that will inspire both seasoned researches and students.
Download or read book Chemical Kinetics written by and published by Krishna Prakashan Media. This book was released on with total page 344 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Download or read book Spatial Inhomogeneities and Transient Behaviour in Chemical Kinetics written by Peter Gray and published by Manchester University Press. This book was released on 1990 with total page 802 pages. Available in PDF, EPUB and Kindle. Book excerpt: The results of an International Conference on [title] held in Brussels, Belgium, Aug./Sept. 1987, these papers deal with self-organization and nonlinear dynamics in chemistry, giving the results of recent experiments and bringing new emphasis on spatial inhomogeneities and dynamical phenomena in con"
Download or read book Advances in Chemical Physics Volume 115 written by Ilya Prigogine and published by John Wiley & Sons. This book was released on 2009-09-09 with total page 458 pages. Available in PDF, EPUB and Kindle. Book excerpt: The Advances in Chemical Physics series provides the chemical physics and physical chemistry fields with a forum for critical, authoritative evaluations of advances in every area of the discipline. Filled with cutting-edge research reported in a cohesive manner not found elsewhere in the literature, each volume of the Advances in Chemical Physics series serves as the perfect supplement to any advanced graduate class devoted to the study of chemical physics.
