Rate Constant Calculation for Thermal Reactions
Rate Constant Calculation for Thermal Reactions

Author: Herbert DaCosta

Publisher: John Wiley & Sons

Published: 2011-12-28

Total Pages: 310

ISBN-13: 1118166116

DOWNLOAD EBOOK

Providing an overview of the latest computational approaches to estimate rate constants for thermal reactions, this book addresses the theories behind various first-principle and approximation methods that have emerged in the last twenty years with validation examples. It presents in-depth applications of those theories to a wide range of basic and applied research areas. When doing modeling and simulation of chemical reactions (as in many other cases), one often has to compromise between higher-accuracy/higher-precision approaches (which are usually time-consuming) and approximate/lower-precision approaches (which often has the advantage of speed in providing results). This book covers both approaches. It is augmented by a wide-range of applications of the above methods to fuel combustion, unimolecular and bimolecular reactions, isomerization, polymerization, and to emission control of nitrogen oxides. An excellent resource for academics and industry members in physical chemistry, chemical engineering, and related fields.

A New-Generation Density Functional
A New-Generation Density Functional

Author: Igor Ying Zhang

Publisher: Springer Science & Business Media

Published: 2013-11-19

Total Pages: 115

ISBN-13: 3642404219

DOWNLOAD EBOOK

A New-Generation Density Functional: Towards Chemical Accuracy for Chemistry of Main Group Elements covers the most recent progress in the development of a new generation of density functional theory (DFT) for accurate descriptions of thermochemistry, thermochemical kinetics, and nonbonded interactions of main group molecules. In this book, the authors present the doubly hybrid density functionals (DHDFs), which dramatically improve the accuracy for predictions of critical properties by including the role of the virtual (unoccupied) orbitals. The authors not only discuss the theoretical bases of three classes of DHDFs but also demonstrate their performance using some well-established benchmarking data sets.

Molten Salts Chemistry
Molten Salts Chemistry

Author: Frederic Lantelme

Publisher: Newnes

Published: 2013-08-14

Total Pages: 592

ISBN-13: 0124017223

DOWNLOAD EBOOK

Molten salts and fused media provide the key properties and the theory of molten salts, as well as aspects of fused salts chemistry, helping you generate new ideas and applications for fused salts.Molten Salts Chemistry: From Lab to Applications examines how the electrical and thermal properties of molten salts, and generally low vapour pressure are well adapted to high temperature chemistry, enabling fast reaction rates. It also explains how their ability to dissolve many inorganic compounds such as oxides, nitrides, carbides and other salts make molten salts ideal as solvents in electrometallurgy, metal coating, treatment of by-products and energy conversion.This book also reviews newer applications of molten salts including materials for energy storage such as carbon nano-particles for efficient super capacitors, high capacity molten salt batteries and for heat transport and storage in solar plants. In addition, owing to their high thermal stability, they are considered as ideal candidates for the development of safer nuclear reactors and for the treatment of nuclear waste, especially to separate actinides from lanthanides by electrorefining. - Explains the theory and properties of molten salts to help scientists understand these unique liquids - Provides an ideal introduction to this expanding field - Illustrated text with key real-life applications of molten salts in synthesis, energy, nuclear, and metal extraction

Tetrahedrally Bonded Amorphous Carbon Films I
Tetrahedrally Bonded Amorphous Carbon Films I

Author: Bernd Schultrich

Publisher: Springer

Published: 2018-03-10

Total Pages: 769

ISBN-13: 3662559277

DOWNLOAD EBOOK

This book presents the status quo of the structure, preparation, properties and applications of tetrahedrally bonded amorphous carbon (ta-C) films and compares them with related film systems. Tetrahedrally bonded amorphous carbon films (ta-C) combine some of the outstanding properties of diamond with the versatility of amorphous materials. The book compares experimental results with the predictions of theoretical analyses, condensing them to practicable rules. It is strictly application oriented, emphasizing the exceptional potential of ta-C for tribological coatings of tools and components.

The Properties of Gases and Liquids, Sixth Edition
The Properties of Gases and Liquids, Sixth Edition

Author: J. Richard Elliott

Publisher: McGraw Hill Professional

Published: 2023-02-10

Total Pages: 784

ISBN-13: 1260116352

DOWNLOAD EBOOK

A thoroughly revised edition of the go-to chemical engineering reference Fully updated for the latest advances, this must-have chemical engineering guide serves as a single source for up-to-date physical data, chemical data, and predictive and estimation methods. The Properties of Gases and Liquids, Sixth Edition provides the latest curated data on over 480 compounds and includes a special section devoted to the interpretation of uncertainty in physical property estimation. You will get new coverage of advanced EOSs, advanced computational methods, quantum density functional theory, and semi-empirical combinations. Clear explanations and sample calculations are provided throughout this all-inclusive resource. Coverage includes: Traditional and non-traditional estimation methods Uncertainty Critical properties and related constants Ideal gas properties Saturation properties and virial coefficients Equations of state for pure compounds Equations of state for mixture properties Vapor-liquid, liquid-liquid, and solid-liquid equilibria Infinite dilution activity coefficients Viscosity and thermal conductivity Diffusivity and surface tension