Modeling of Chemical Reactions

Modeling of Chemical Reactions
Author: R.W. Carr
Publsiher: Elsevier
Total Pages: 316
Release: 2007-09-04
ISBN: 9780080546179
Category: Science
Language: EN, FR, DE, ES & NL

Modeling of Chemical Reactions Book Excerpt:

Modeling of Chemical Reactions covers detailed chemical kinetics models for chemical reactions. Including a comprehensive treatment of pressure dependent reactions, which are frequently not incorporated into detailed chemical kinetic models, and the use of modern computational quantum chemistry, which has recently become an extraordinarily useful component of the reaction kinetics toolkit. It is intended both for those who need to model complex chemical reaction processes but have little background in the area, and those who are already have experience and would benefit from having a wide range of useful material gathered in one volume. The range of subject matter is wider than that found in many previous treatments of this subject. The technical level of the material is also quite wide, so that non-experts can gain a grasp of fundamentals, and experts also can find the book useful. A solid introduction to kinetics Material on computational quantum chemistry, an important new area for kinetics Contains a chapter on construction of mechanisms, an approach only found in this book

Mathematical Models of Chemical Reactions

Mathematical Models of Chemical Reactions
Author: Péter Érdi,János Tóth
Publsiher: Manchester University Press
Total Pages: 296
Release: 1989
ISBN: 9780719022081
Category: Chemical reactions
Language: EN, FR, DE, ES & NL

Mathematical Models of Chemical Reactions Book Excerpt:

Modelling of Chemical Reaction Systems

Modelling of Chemical Reaction Systems
Author: K.H. Ebert,P. Deuflhard,W. Jäger
Publsiher: Springer Science & Business Media
Total Pages: 390
Release: 2012-12-06
ISBN: 3642682200
Category: Science
Language: EN, FR, DE, ES & NL

Modelling of Chemical Reaction Systems Book Excerpt:

For rather a long time numerical results in chemical kinetics could only be obtained for very simple chemical reactions, most of which were of minor practi ca 1 importance. The avail abil ity of fast computers has provi ded new opportunities for developments in chemical kinetics. Chemical systems of practical interest are usually very complicated. They consi st of a great number of different el ementary chemi cal reacti ons, mostly with rate constants differi ng by many orders of magni tude, frequently with surface reacti on steps and often wi th transport processes. The deri vati on of a 'true' chemical mechani sm can be extremely cumbersome. Mostly this work is done by setting up 'reaction models' which are im proved step by step in comparison with precise experimental data. At this early stage mathematics is involved, which may al ready be rather complicated. Mathematical methods such as pertubation theory, graph theory, sensitivity analysis or numerical integration are necessary for the derivation and application of optimal chemical reaction models. Most theoretical work aimed at improving the mathematical methods was done on chemical reactions which mostly were of little practical im portance. Chemi cal engi neers, who evi dently k now well how important the chemical model s and their dynamics are for reactor desi gn, have al so to be convinced not only on the theoretical work but also on its practical applic abil ity.

Theory of Chemical Reaction Dynamics

Theory of Chemical Reaction Dynamics
Author: Antonio Laganà,György Lendvay
Publsiher: Springer Science & Business Media
Total Pages: 504
Release: 2006-03-28
ISBN: 1402021658
Category: Science
Language: EN, FR, DE, ES & NL

Theory of Chemical Reaction Dynamics Book Excerpt:

Proceedings of the NATO Advanced Research Workshop, held in Balatonföldvár, Hungary, 8-12 June 2003

Advanced Data Analysis and Modelling in Chemical Engineering

Advanced Data Analysis and Modelling in Chemical Engineering
Author: Denis Constales,Gregory S. Yablonsky,Dagmar R. D'hooge,Joris W. Thybaut,Guy B. Marin
Publsiher: Elsevier
Total Pages: 414
Release: 2016-08-23
ISBN: 0444594841
Category: Technology & Engineering
Language: EN, FR, DE, ES & NL

Advanced Data Analysis and Modelling in Chemical Engineering Book Excerpt:

Advanced Data Analysis and Modeling in Chemical Engineering provides the mathematical foundations of different areas of chemical engineering and describes typical applications. The book presents the key areas of chemical engineering, their mathematical foundations, and corresponding modeling techniques. Modern industrial production is based on solid scientific methods, many of which are part of chemical engineering. To produce new substances or materials, engineers must devise special reactors and procedures, while also observing stringent safety requirements and striving to optimize the efficiency jointly in economic and ecological terms. In chemical engineering, mathematical methods are considered to be driving forces of many innovations in material design and process development. Presents the main mathematical problems and models of chemical engineering and provides the reader with contemporary methods and tools to solve them Summarizes in a clear and straightforward way, the contemporary trends in the interaction between mathematics and chemical engineering vital to chemical engineers in their daily work Includes classical analytical methods, computational methods, and methods of symbolic computation Covers the latest cutting edge computational methods, like symbolic computational methods

Shock Compression and Chemical Reaction of Multifunctional Energetic Structural Materials

Shock Compression and Chemical Reaction of Multifunctional Energetic Structural Materials
Author: Xianfeng Zhang,Wei Xiong
Publsiher: Elsevier
Total Pages: 256
Release: 2022-09-15
ISBN: 012819684X
Category: Science
Language: EN, FR, DE, ES & NL

Shock Compression and Chemical Reaction of Multifunctional Energetic Structural Materials Book Excerpt:

Shock Compression and Chemical Reaction of Multifunctional Energetic Structural Materials provides an exhaustive overview of the mechanics, kinetics and physio-chemical behavior caused by shock-induced reaction and shock compression on multifunctional energetic structural materials (MESMs). The book covers foundational knowledge on shock waves and Equation of State (EOS), shock parameters, reaction kinetics, impedance matching, and more. In addition, it looks at more advanced subjects such as experimental analysis methods, numerical modeling techniques (from quasi-static to high-strain rates, including void collapse models), how EOS changes when reaction and detonation are involved, and more. Final chapters cover how to obtain EOS curves from experiments and various testing methods and numerical models for non-reactive porous solids and particulate composites, including 1-D reactive flow models. Flyer plate impact experiments are also discussed, as are the applications of hydrocodes and Lagrangian-framework-based methods. Provides an ideal balance of modeling concepts and experimental techniques Looks at mechanical testing processes of MESMs Outlines sample preparation, testing of samples, obtaining EOS from the testing, and using EOS for simulation Covers modeling for pore collapse, constituent material, and at a granular level

Combustion

Combustion
Author: J. Warnatz,Ulrich Maas,Robert W. Dibble
Publsiher: Springer Science & Business Media
Total Pages: 389
Release: 2006-08-18
ISBN: 3540259929
Category: Technology & Engineering
Language: EN, FR, DE, ES & NL

Combustion Book Excerpt:

This book provides a rigorous treatment of the coupling of chemical reactions and fluid flow. Combustion-specific topics of chemistry and fluid mechanics are considered and tools described for the simulation of combustion processes. This edition is completely restructured. Mathematical Formulae and derivations as well as the space-consuming reaction mechanisms have been replaced from the text to appendix. A new chapter discusses the impact of combustion processes on the atmosphere, the chapter on auto-ignition is extended to combustion in Otto- and Diesel-engines, and the chapters on heterogeneous combustion and on soot formation are heavily revised.

Kinetics of Model Chemical Reactions

Kinetics of Model Chemical Reactions
Author: Dina Gutkowicz-Krusin
Publsiher: Unknown
Total Pages: 310
Release: 1977
ISBN: 1928374650XXX
Category: Chemical kinetics
Language: EN, FR, DE, ES & NL

Kinetics of Model Chemical Reactions Book Excerpt:

Mesoscale Modeling in Chemical Engineering Part I

Mesoscale Modeling in Chemical Engineering Part I
Author: Anonim
Publsiher: Academic Press
Total Pages: 0
Release: 2015-12-02
ISBN: 9780128012475
Category: Technology & Engineering
Language: EN, FR, DE, ES & NL

Mesoscale Modeling in Chemical Engineering Part I Book Excerpt:

Focusing Mesoscales of Multiscale Problems in Chemical Engineering, a volume in the Advances in Chemical Engineering series provides readers with the personal views of recognized authorities who present assessments of the state-of-the-art in the field and help readers develop an understanding of its further evolution. Subjects covered in the book are not limited to the classical chemical engineering disciplines. Contributions connecting chemical engineering to related scientific fields, either providing a fundamental basis or introducing new concepts and tools, are encouraged. This volume aims to create a balance between well developed areas such as process industry, transformation of materials, energy, and environmental issues, and areas where applications of chemical engineering are more recent or emerging.

Modeling of Complex Chemical Reactions and Macromolecular Orientation Phenomena in Confined Geometries

Modeling of Complex Chemical Reactions and Macromolecular Orientation Phenomena in Confined Geometries
Author: Rodrigo Maghdissian Cordeiro
Publsiher: Unknown
Total Pages: 139
Release: 2007
ISBN: 1928374650XXX
Category: Electronic Book
Language: EN, FR, DE, ES & NL

Modeling of Complex Chemical Reactions and Macromolecular Orientation Phenomena in Confined Geometries Book Excerpt:

Chemical Reaction Networks

Chemical Reaction Networks
Author: Oleg N. Temkin,Andrew V. Zeigarnik,D.G. Bonchev
Publsiher: CRC Press
Total Pages: 237
Release: 2020-07-24
ISBN: 1000141160
Category: Science
Language: EN, FR, DE, ES & NL

Chemical Reaction Networks Book Excerpt:

Over the last decade, increased attention to reaction dynamics, combined with the intensive application of computers in chemical studies, mathematical modeling of chemical processes, and mechanistic studies has brought graph theory to the forefront of research. It offers an advanced and powerful formalism for the description of chemical reactions and their intrinsic reaction mechanisms. Chemical Reaction Networks: A Graph-Theoretical Approach elegantly reviews and expands upon graph theory as applied to mechanistic theory, chemical kinetics, and catalysis. The authors explore various graph-theoretical approaches to canonical representation, numbering, and coding of elementary steps and chemical reaction mechanisms, the analysis of their topological structure, the complexity estimation, and classification of reaction mechanisms. They discuss topologically distinctive features of multiroute catalytic and noncatalytic and chain reactions involving metal complexes. With it's careful balance of clear language and mathematical rigor, the presentation of the authors' significant original work, and emphasis on practical applications and examples, Chemical Reaction Networks: A Graph Theoretical Approach is both an outstanding reference and valuable tool for chemical research.

Simultaneous Mass Transfer and Chemical Reactions in Engineering Science

Simultaneous Mass Transfer and Chemical Reactions in Engineering Science
Author: Bertram K.C. Chan
Publsiher: Elsevier
Total Pages: 342
Release: 2020-01-16
ISBN: 0128191937
Category: Technology & Engineering
Language: EN, FR, DE, ES & NL

Simultaneous Mass Transfer and Chemical Reactions in Engineering Science Book Excerpt:

Simultaneous Mass Transfer and Chemical Reactions in Engineering Science: Solution Methods and Chemical Engineering Applications illustrates how mathematical analyses, statistics, numerical analysis and computer programming can summarize simultaneous mass transfer and chemical reactions in engineering science for use in solving problems in quantitative Chemical and Biochemical Engineering design and analysis. The book provides statistical methodologies and R recipes for advective and diffusive problems in various geometrical configurations. The R-package ReacTran is used to showcase transport models in aquatic systems (rivers, lakes, oceans), porous media (floc aggregates, sediments, ...) and even idealized organisms (spherical cells, cylindrical worms, ...). Presents the basic science of diffusional process and mass transfer, along with simultaneous biochemical and chemical reactions Provides a current working knowledge of simultaneous mass transfer and reactions Describes useful mathematical models on the quantitative assessment of simultaneous mass transfer and reactions Focuses on the analysis of systems of simultaneous mass transfer and reactions, discussing the existence and uniqueness of solutions to well-known theoretical models

Computational Models for Turbulent Reacting Flows

Computational Models for Turbulent Reacting Flows
Author: Rodney O. Fox
Publsiher: Cambridge University Press
Total Pages: 156
Release: 2003-10-30
ISBN: 9780521659079
Category: Science
Language: EN, FR, DE, ES & NL

Computational Models for Turbulent Reacting Flows Book Excerpt:

Table of contents

Chemical Reaction and Reactor Engineering

Chemical Reaction and Reactor Engineering
Author: James John Carberry
Publsiher: CRC Press
Total Pages: 1086
Release: 2020-08-26
ISBN: 1000103331
Category: Science
Language: EN, FR, DE, ES & NL

Chemical Reaction and Reactor Engineering Book Excerpt:

This book presents an authoritative progress report that will remain germane to the topic and prove to be a substantial inspiration to further progress. It is valuable to academic and industrial practitioners of the art and science of chemical reaction and reactor engineering.

Stochastic Modelling of Reaction Diffusion Processes

Stochastic Modelling of Reaction Diffusion Processes
Author: Radek Erban,S. Jonathan Chapman
Publsiher: Cambridge University Press
Total Pages: 321
Release: 2020-01-30
ISBN: 1108498124
Category: Mathematics
Language: EN, FR, DE, ES & NL

Stochastic Modelling of Reaction Diffusion Processes Book Excerpt:

Practical introduction for advanced undergraduate or beginning graduate students of applied mathematics, developed at the University of Oxford.

Chemical and Catalytic Reactor Modeling

Chemical and Catalytic Reactor Modeling
Author: American Chemical Society. Meeting
Publsiher: Amer Chemical Society
Total Pages: 448
Release: 1984
ISBN: 1928374650XXX
Category: SCIENCE
Language: EN, FR, DE, ES & NL

Chemical and Catalytic Reactor Modeling Book Excerpt:

Chemical Reaction Engineering

Chemical Reaction Engineering
Author: L.K. Doraiswamy,Deniz Uner
Publsiher: CRC Press
Total Pages: 571
Release: 2013-07-15
ISBN: 143983122X
Category: Science
Language: EN, FR, DE, ES & NL

Chemical Reaction Engineering Book Excerpt:

Filling a longstanding gap for graduate courses in the field, Chemical Reaction Engineering: Beyond the Fundamentals covers basic concepts as well as complexities of chemical reaction engineering, including novel techniques for process intensification. The book is divided into three parts: Fundamentals Revisited, Building on Fundamentals, and Beyond the Fundamentals. Part I: Fundamentals Revisited reviews the salient features of an undergraduate course, introducing concepts essential to reactor design, such as mixing, unsteady-state operations, multiple steady states, and complex reactions. Part II: Building on Fundamentals is devoted to "skill building," particularly in the area of catalysis and catalytic reactions. It covers chemical thermodynamics, emphasizing the thermodynamics of adsorption and complex reactions; the fundamentals of chemical kinetics, with special emphasis on microkinetic analysis; and heat and mass transfer effects in catalysis, including transport between phases, transfer across interfaces, and effects of external heat and mass transfer. It also contains a chapter that provides readers with tools for making accurate kinetic measurements and analyzing the data obtained. Part III: Beyond the Fundamentals presents material not commonly covered in textbooks, addressing aspects of reactors involving more than one phase. It discusses solid catalyzed fluid-phase reactions in fixed-bed and fluidized-bed reactors, gas–solid noncatalytic reactions, reactions involving at least one liquid phase (gas–liquid and liquid–liquid), and multiphase reactions. This section also describes membrane-assisted reactor engineering, combo reactors, homogeneous catalysis, and phase-transfer catalysis. The final chapter provides a perspective on future trends in reaction engineering.

Chemical Reactions

Chemical Reactions
Author: Antonio Laganà,Gregory A. Parker
Publsiher: Springer
Total Pages: 208
Release: 2018-01-17
ISBN: 3319623567
Category: Science
Language: EN, FR, DE, ES & NL

Chemical Reactions Book Excerpt:

This graduate textbook, written by experienced lecturers, features the study and computation of efficient reactive processes. The text begins with the problem of determining the chemical reaction properties by first decomposing complex processes into their elementary components. Next, the problem of two colliding mass points is investigated and relationships between initial conditions and collision outcomes are discussed. The failure of classical approaches to match experimental information is discussed and a quantum formulation of the calculation of the properties of two colliding bodies is provided. The authors go onto describe how the formalism is extended to structured collision partners by discussing the methods used to compute the electronic structure of polyelectronic reactants and products and the formalism of atom diatom reactions. Additionally, the relationships between the features of the potential energy surface and the outcomes of the reactive dynamics, are discussed. Methods for computing quantum, classical, and semi-classical reactive probabilities based on the already discussed concepts and tools are also featured and the resulting main typical reactive behaviors are analyzed. Finally, the possibility of composing the computational tools and technologies needed to tackle more complex simulations as well as the various competences and distributed computing infrastructure needed for developing synergistic approaches to innovation are presented.

Mathematical Modeling

Mathematical Modeling
Author: Rutherford Aris
Publsiher: Elsevier
Total Pages: 479
Release: 1999-07-16
ISBN: 0080511244
Category: Mathematics
Language: EN, FR, DE, ES & NL

Mathematical Modeling Book Excerpt:

Mathematical modeling is the art and craft of building a system of equations that is both sufficiently complex to do justice to physical reality and sufficiently simple to give real insight into the situation. Mathematical Modeling: A Chemical Engineer's Perspective provides an elementary introduction to the craft by one of the century's most distinguished practitioners. Though the book is written from a chemical engineering viewpoint, the principles and pitfalls are common to all mathematical modeling of physical systems. Seventeen of the author's frequently cited papers are reprinted to illustrate applications to convective diffusion, formal chemical kinetics, heat and mass transfer, and the philosophy of modeling. An essay of acknowledgments, asides, and footnotes captures personal reflections on academic life and personalities. Describes pitfalls as well as principles of mathematical modeling Presents twenty examples of engineering problems Features seventeen reprinted papers Presents personal reflections on some of the great natural philosophers Emphasizes modeling procedures that precede extensive calculations

Selected Water Resources Abstracts

Selected Water Resources Abstracts
Author: Anonim
Publsiher: Unknown
Total Pages: 135
Release: 1990
ISBN: 1928374650XXX
Category: Hydrology
Language: EN, FR, DE, ES & NL

Selected Water Resources Abstracts Book Excerpt: