Modeling of chemical reactions

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Modeling of chemical reactions / edited Robert W. Carr

資料種別:: 図書
出版情報:: Amsterdam : Elsevier, 2007
形態:: xvii, 297 p. ; 25 cm + 1 CD-ROM
シリーズ名:: Comprehensive chemical kinetics ; v. 42 <BA00409197>
著者名:: Carr Robert W.
ISBN:: 9780444513663 [0444513663]
書誌ID:: BA83560323

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注記:

Includes bibliographical references and index

主題:

Chemical kinetics; Unimolecular reactions

言語:

英語

目次情報:

List of Contributors

Preface

Introduction / Robert W. Carr1：

Obtaining Molecular Thermochemistry from Calculations / Karl K. Irikura2：

Introduction and overview

Molecular mechanics

Semiempirical molecular orbital theory / 3：

Molecular orbital theory / 4：

Physical approximations / 4.1：

Numerical approximations / 4.2：

Density functional theory / 5：

Theory and basis set: examples / 6：

Electron affinity of fluorine / 6.1：

Bond dissociation energy in methane / 6.2：

Proton affinity of ammonia / 6.3：

Excitation energy of singlet O[subscript 2] / 6.4：

Thermochemistry from ab initio calculations / 7：

Temperatures besides 298.15 K / 7.1：

Recognizing trouble, ab initio / 8：

Summary / 9：

References

Elements of Chemical Kinetics

Elementary concepts

Stoichiometry / 2.1：

The reaction rate / 2.2：

The rate expression / 2.3：

Elementary reactions / 2.4：

State-to-state kinetics / 2.5：

The temperature dependence of the rate coefficient / 2.6：

Kinetic data / 2.7：

Mechanism / 2.8：

The steady state approximation / 2.9：

Microscopic reversibility and detailed balance / 2.10：

Potential energy

The Born-Oppenheimer approximation / 3.1：

Long-range potentials / 3.2：

Short-range repulsive forces / 3.3：

Bonding interactions / 3.4：

Potential energy surfaces / 3.5：

Bimolecular reaction rate theory

Simple collision theory

Bimolecular collision dynamics

Ion-molecule reactions / 4.3：

Ion-ion reactions / 4.4：

Bimolecular association of free radicals / 4.5：

Classical trajectory calculations / 4.6：

Transition state theory / 4.7：

The statistical factor / 4.8：

Tests of transition state theory / 4.9：

Microcanonical transition state theory / 4.10：

Variational transition state theory / 4.11：

The transmission coefficient / 4.12：

Tunneling / 4.13：

Electronically non-adiabatic reactions / 4.14：

Termolecular Reactions

The Kinetics of Pressure-Dependent Reactions / Hans-Heinrich Carstensen ; Anthony M. Dean

Review of pressure-dependent reactions

Unimolecular reactions

Chemically activated reactions

Energy transfer models

The master equation approach for single-well systems

Complex pressure-dependent systems

Practical methods to analyze pressure-dependent reactions

Software for the calculation of pressure-dependent rate constants

Getting input data for the calculations

Worked-out examples of the analysis of pressure-dependent reactions

Example 1: the thermal dissociation C[subscript 2]H[subscript 5]O[right arrow]CH[subscript 3]+CH[subscript 2]O

Example 2: the isomerization reaction n-C[subscript 3]H[subscript 7] [Characters not reproducible] i-C[subscript 3]H[subscript 7]

Example 3: the reaction C[subscript 2]H[subscript 5]+O[subscript 2 right arrow]products

Example 4: the reaction C[subscript 2]H[subscript 3]+O[subscript 2] products

Representation of k(T, p) rate coefficients for modeling

Single-well single-channel systems / 5.1：

Multi-well multi-channel systems / 5.2：

Summary and look to the future

Constructing Reaction Mechanisms / Mark T. Swihart

Identifying reactions

Finding reactions and reaction mechanisms in the literature

Identifying reactions by analogy

Identifying reactions based on "chemical intuition,' or just making it up

Determining species thermochemical properties

Finding thermochemical properties in the literature

Estimating thermochemical properties using group additivity

Estimating thermochemical properties using computational quantum chemistry

Estimating thermochemical properties by analogy or educated guessing

Determining rate parameters

Finding rate parameters in the literature

Determining rate parameters using quantum chemical calculations and transition state theory

Purely empirical estimation of rate parameters

Linear free energy relationships and correlations for estimating activation energies

Applying the mechanism at conditions of interest

Reaction rate/flux analysis and sensitivity analysis

Summary and outlook

Optimization of Reaction Models With Solution Mapping / Michael Frenklach ; Andrew Packard ; Ryan Feeley

Preliminary material and terminology

Training data

Objective function

Optimization methods

Parameter uncertainty

Pitfalls of poor uncertainty management

Statement of the problem

Parameter estimation of dynamic models with solution mapping

Solution mapping approach

Effect sparsity and active variables

Screening sensitivity analysis / 5.3：

Factorial designs / 5.4：

Optimization / 5.5：

Prior pruning of the reaction model / 5.6：

Strengths and weaknesses of solution mapping / 5.7：

Data collaboration

Data collaboration concepts

Looking at some feasible sets from GRI-Mech dataset

Optimization techniques primer

Prediction of model uncertainty

Consistency of a reaction dataset / 6.5：

Information gain due to data collaboration / 6.6：

Concluding remarks

Acknowledgments

Subject Index

List of Contributors

Preface

Introduction / Robert W. Carr1：

Obtaining Molecular Thermochemistry from Calculations / Karl K. Irikura2：

Introduction and overview

Molecular mechanics

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