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Chemical kinetics and reaction dynamics
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ISBN: 1280852100 9786610852109 1402045476 1402045468 9048171466 Year: 2006 Publisher: New York : Springer,

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Chemical Kinetics and Reaction Dynamics Santosh K. Upadhyay Chemical Kinetics and Reaction Dynamics brings together the major facts and theories relating to the rates with which chemical reactions occur from both the macroscopic and microscopic point of view. This book helps the reader achieve a thorough understanding of the principles of chemical kinetics and includes: Detailed stereochemical discussions of reaction steps Classical theory based calculations of state-to-state rate constants A collection of matters on kinetics of various special reactions such as micellar catalysis, phase transfer catalysis, inhibition processes, oscillatory reactions, solid-state reactions, and polymerization reactions at a single source. The growth of the chemical industry greatly depends on the application of chemical kinetics, catalysts and catalytic processes. This volume is therefore an invaluable resource for all academics, industrial researchers and students interested in kinetics, molecular reaction dynamics, and the mechanisms of chemical reactions.

Kinetics of Catalytic Reactions
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ISBN: 0387259724 0387246495 1441937587 Year: 2005 Publisher: New York, NY : Springer US : Imprint: Springer,

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This textbook contains all the information needed for graduate students or industrial researchers to design kinetic experiments involving heterogeneous catalysts, to characterize these catalysts, to acquire valid rate data, to verify the absence of mass (and heat) transfer limitations, to propose reaction models, to derive rate expressions based on these models and, finally, to assess the consistency of these rate equations. Langmuir, Freundlich, and Temkin isotherms are derived and the former are used in Langmuir-Hinshelwood (and Hougen-Watson) models, as well as reaction sequences without a rate-determining step, to obtain rate expressions on uniform surfaces. In addition, rate equations based on non-uniform (Temkin-type) surfaces are examined as an alternative approach. The most recent technique to calculate heats of adsorption and activation barriers on metal surfaces, the BOC-MP approach, is discussed in detail. Methods to measure metal surface areas and crystallite sizes using x-ray diffraction, transmission electron microscopy and various chemisorption techniques are discussed. Different experimental techniques to determine the influence of mass transfer limitations, especially within the pores of a catalyst, are reviewed in detail, with a particular emphasis on liquid-phase reactions. Many illustrations of these and other topics are provided along with numerous problems and a Solutions Manual for instructors. This book will be applicable to any graduate course in chemical engineering, chemistry or materials science that involves kinetics of catalytic reactions, including those catalyzed by enzymes.


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Solutions manual for Kinetics of catalytic reactions
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ISBN: 038728690X 0387259732 Year: 2005 Publisher: New York : Springer,

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This textbook contains all the information needed for graduate students or industrial researchers to design kinetic experiments involving heterogeneous catalysts, to characterize these catalysts, to acquire valid rate data, to verify the absence of mass (and heat) transfer limitations, to propose reaction models, to derive rate expressions based on these models and, finally, to assess the consistency of these rate equations. Langmuir, Freundlich, and Temkin isotherms are derived and the former are used in Langmuir-Hinshelwood (and Hougen-Watson) models, as well as reaction sequences without a rate-determining step, to obtain rate expressions on uniform surfaces. In addition, rate equations based on non-uniform (Temkin-type) surfaces are examined as an alternative approach. The most recent technique to calculate heats of adsorption and activation barriers on metal surfaces, the BOC-MP approach, is discussed in detail. Methods to measure metal surface areas and crystallite sizes using x-ray diffraction, transmission electron microscopy and various chemisorption techniques are discussed. Different experimental techniques to determine the influence of mass transfer limitations, especially within the pores of a catalyst, are reviewed in detail, with a particular emphasis on liquid-phase reactions. Many illustrations of these and other topics are provided along with numerous problems and a Solutions Manual for instructors. This book will be applicable to any graduate course in chemical engineering, chemistry or materials science that involves kinetics of catalytic reactions, including those catalyzed by enzymes.

Protein folding kinetics : biophysical methods
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ISBN: 1280312939 9786610312931 354027278X 3540272771 3642066046 Year: 2006 Publisher: Berlin ; New York : Springer,

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The book gives a deep insight into the principles and concepts of the kinetic and structural resolution of fast chemical and biophysical reactions of proteins with emphasis on protein-folding reactions. The study of fast protein-folding reactions and the understanding of the folding paradox have significantly advanced due to the recent development of new biophysical methods which allow not only kinetic resolution in the sub-millisecond time scale but also structural resolution with unprecedented precision. Pathways and structures of early and late folding events and the transition state structures of fast- and ultrafast-folding proteins can now be studied in far more detail. Important techniques include biophysical, chemical, molecular biological and mathematical methods, in particular protein engineering, Phi-value analysis, time-resolved circular dichroism, optical triggers and pulsed infrared LASER methods, pressure and temperature jump, ultrafast mixing, stopped flow and quenched flow, dielectric relaxation and electric-field-jump, acoustic relaxation, fluorescence- and isotope-labeling, H/D exchange methods, NMR line broadening and stopped-flow NMR, transition state theory, solutions of rate equations, and evolutionary computer programming. Protein Folding Kinetics - Biophysical Methods is written for students and researchers in biochemistry, biophysics, and related fields. Special features in the second edition: • Includes detailed information and 12 color figures on the high resolution of folding transition states. • Discusses structural determinants of the rate of protein folding on a timescale from microseconds to seconds. • Provides information on self-evolving computer programs for protein-folding simulations and protein-structure predictions.

Cellular automata modeling of chemical systems : a textbook and laboratory manual
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ISBN: 1280461365 9786610461363 1402036906 1402036574 940079634X Year: 2005 Publisher: Dordrecht : Springer,

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Molecular Modeling using Cellular Automata provides a practical introduction to an exciting modeling paradigm for complex systems. The book first discusses the nature of scientific inquiry using models and simulations, and then describes the nature of cellular automata models. It then gives detailed descriptions, with examples and exercises, of how cellular automata models can be used in the study of a wide variety chemical, physical, and biochemical phenomena. Topics covered include models of water itself, solution phenomena, solution interactions with stationary systems, first- and second-order kinetic phenomena, enzyme kinetics, vapor-liquid equilibrium, and atomic and molecular excited-state kinetics. The student experiences these systems through hands-on examples and guided studies. This book is the first of its kind: a textbook and a laboratory manual about cellular automata modeling of common systems in chemistry. The book is designed to be used as a text in undergraduate courses dealing with complex systems and/or as a computational supplement to laboratory courses taught at the undergraduate level. The book includes: - Compact descriptions of a large variety of physical and chemical phenomena - Illustrative examples of simulations, with exercises for further study - An instructor's manual for use of the program The book will be of great value in undergraduate courses in chemistry, physics, biology, applied mathematics, and bioinformatics, and as a supplement for laboratory courses in introductory chemistry, organic chemistry, physical chemistry, medicinal chemistry, chemical engineering and other courses dealing with statistical and dynamic systems. It allows the exploration of a wide range of dynamic phenomena, many of which are not normally accessible within conventional laboratory settings due to limitations of time, cost, and experimental equipment. The book is both a textbook on applied Cellular Automata and a lab manual for chemistry (physics, engineering) courses with lab activity. It would supplement other lab work and be an additonal book the students would use in the course. The authors have assessed the emerging need for this kind of activity in science labs because of the cost of the practical activitites and the frequent failure of some exercises leading to lost didactic value of some experiments. This book is pioneering an alternative that will grow in use. There are no course directors who would use Cellular Automata exclusively. The authors see an emerging interest in this kind of work in courses that contain lab exercises. One such course is the graduate course that Lemont Kier gives in Life Sciences about complexity. He uses many examples and studies from Cellular Automata in the latter part of this course.

Keywords

Cellular automata. --- Chemical kinetics. --- Chemical reaction, Kinetics of --- Chemical reaction, Rate of --- Chemical reaction, Velocity of --- Chemical reaction rate --- Chemical reaction velocity --- Kinetics, Chemical --- Rate of chemical reaction --- Reaction rate (Chemistry) --- Velocity of chemical reaction --- Chemical affinity --- Reactivity (Chemistry) --- Computers, Iterative circuit --- Iterative circuit computers --- Structures, Tessellation (Automata) --- Tessellation structures (Automata) --- Parallel processing (Electronic computers) --- Pattern recognition systems --- Sequential machine theory --- Chemistry. --- Chemistry --- Chemistry, Physical organic. --- Computer simulation. --- Computer Applications in Chemistry. --- Math. Applications in Chemistry. --- Physical Chemistry. --- Theoretical and Computational Chemistry. --- Simulation and Modeling. --- Mathematics. --- Physical sciences --- Computer modeling --- Computer models --- Modeling, Computer --- Models, Computer --- Simulation, Computer --- Electromechanical analogies --- Mathematical models --- Simulation methods --- Model-integrated computing --- Chemistry, Physical organic --- Chemistry, Organic --- Chemistry, Physical and theoretical --- Chemoinformatics. --- Chemometrics. --- Physical chemistry. --- Chemistry, Physical and theoretical. --- Chemistry, Theoretical --- Physical chemistry --- Theoretical chemistry --- Chemistry, Analytic --- Analytical chemistry --- Chemical informatics --- Chemiinformatics --- Chemoinformatics --- Chemistry informatics --- Information science --- Computational chemistry --- Mathematics --- Measurement --- Statistical methods --- Data processing

Allosteric regulatory enzymes
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ISBN: 1281067334 9786611067335 0387728910 0387728880 1441944532 Year: 2008 Publisher: New York : Springer,

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All enzymes are remarkable since they have the ability to increase the rate of a chemical reaction, often by more than a billion-fold. Allosteric enzymes are even more amazing because the have the additional ability to change their rate in response to cellular activators or inhibitors. This enables them to control the pathway in which they are the regulatory enzyme. Since the effector molecules represent the current status of the cell for a given metabolic pathway, this results in very responsive and balanced metabolic states, and makes it possible for cells and organisms to be appropriately dynamic, and responsive, in a changing environment. This book provides a logical introduction to the limits for enzyme function as dictated by the factors that are limits for life. This book presents a complete description of all the mechanisms used for changing enzyme acticity. Eight enzymes are used as model systems after extensive study of their mechanisms. Wherever possible, the human form of the enzyme is used to illustrate the regulatory features. While authors often emphasize the few enzymes that have the most remarkable catalytic rates, this survey of enzymes has led to the author's appreciation of some important, general conclusions: 1. Most enzymes are not exceptionally fast; they are always good enough for their specific catalytic step. 2. Although enzymes could always be much faster if they changed so as to bind their substrates more weakly, actual enzymes must be able to discriminate in favor of their special substrate, and therefore they have sacrificed speed to obtain better binding. This means that specific control of individual metabolic steps is more important than overall speed. 3. Results for many hundreds of enzymes establish that a lower limit for a normal catalytic activity is 1 s-1. Most enzymes have a catalytic rate between 10 and 300 s-1. 4. Allosteric regulation always results in a chance in the enzymes's affinity for its substrate. Even V-type enzymes (named for their large chance in catalytic velocity) always have a corresponding change in affinity for their substrate. Thomas Traut has a PhD in molecular biology and has studied enzymes since 1974. As a professor at the University of North Carolina at Chapel Hill, he has focused on enzyme regulation and taught advanced enzymology to graduate students. Important findings from his research helped to define the mechanism of allosteric control for dissociating enzymes. .


Book
Inorganic radiochemistry of heavy elements : methods for studying gaseous compounds
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ISBN: 1281205427 9786611205423 1402066023 1402066015 9048176794 Year: 2008 Publisher: [Berlin] : Springer,

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The aim of this book is to facilitate the wider use of advantageous gas phase techniques towards heavy elements. Studies of the transactinoid elements (polyvalent metals) stimulated application of their volatile halides, oxides, and oxyhalides to fast radiochemical separations. Selected results are presented here. Primarily, this book features the physico-chemical basis of experimental methods and techniques. It focuses on evaluation of the desorption energy from data of a single gas-solid chromatography experiment through calculation of desorption entropy. Heterogeneity of the column surface and its chemical modification are taken into account. Several approaches to the estimation of bulk properties of the compounds from experiments with only a few atoms are also discussed. The accuracy of the derived quantities is then analyzed using the Bayesian statistical approach. The book is aimed at newcomers to the field as well as experts actively engaged in this area of research.

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