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Science > Chemistry > Physical & Theoretical

Item Detail

Gas-Phase Thermal Reactions: Chemical Engineering Kinetics

Author(s): Come, Guy-Marie

ISBN10: 1402000499

ISBN13: 9781402000492

Cover: Hardcover

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List Price ~~$179.00~~
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This book is dedicated to gas-phase thermal reactions which take place in engines, burners, and industrial reactors for the production of mechanical or thermal energy, for the incineration of pollutants, or for the manufacture of chemicals. It also studies their effect on the environment: fires, explosions, tropospheric pollution, the greenhouse effect, and holes in the ozone layer. After a short reminder of the concepts and laws of thermodynamics, and of chemical and physical kinetics, the book suggests a methodology for the kinetic modelling of these reactions: generation and reduction of reaction mechanisms, estimation of kinetic data of elementary reactions, estimation of the thermodynamic data and transport data of molecules and free radicals, and analysis and validation of mechanisms by comparison of calculated results with the experimental results obtained using laboratory reactors. The models thus generated carry all the information necessary to allow them to be incorporated into computer programs for the calculation of reactors or of the fluid dynamics of reacting gases. Tables of numerical data and a list of computer programs and URLs complete the book.

Preface to the English Edition

Preface to the French Edition

xvii

Introduction

(8)

Energy, Processes, Environment

Raw Material and Energy

(3)

Energy Production

(1)

Chemical Industries

(2)

Chemical Safety

(3)

Atmospheric Pollution

(17)

The atmosphere

(2)

Tropospheric pollution

(5)

Greenhouse effect

(2)

Stratospheric ozone

(5)

Conclusion : the concept of ecodevelopment

(1)

Further Reading

(2)

Fuels, Engines, Burners, Industrial Reactors

Engine and Heating Fuels

(12)

Natural gas or NG (Table 1a)

(1)

Liquefied petroleum gases or LPGs (Table 1b)

(1)

Petrols

(4)

Fuels for turbojets, turbines, missiles and rockets

(2)

Diesel fuels and diesel fuel oils (Table 1e)

(1)

Heavy fuels

(1)

Heating fuels

(1)

Other characteristics of fuels (Table 3)

(1)

Characteristics of combustion mixtures

(3)

Thermal Engines

(9)

Spark-ignition engines

(3)

Diesel engines

(3)

Turbojet engines and gas turbine engines

(2)

Launchers

(1)

Burners

(2)

Industrial Chemical Reactors

(7)

The steamcracker

(2)

Synthesis gas

(2)

Further Reading

(3)

Macroscopic Description of a Reacting Gas Mixture

The State of a Mixture of Gases

(3)

Ideal Gases

(3)

The REDLICH and KWONG equation

(1)

Conversion, Selectivity, Yield

(5)

Continuous chemical unit operation

(2)

Stoichiometric equation for the process

(1)

Conversion

(1)

Selectivity

(1)

Yield

(1)

Stoichiometric Analysis

(5)

Stoichiometric equations

(1)

The Brinkley criterion

(1)

The Jouguet criterion

(1)

The Jouguet - de Donder equations

(1)

The Jouguet - de Donder invariants

(1)

Reaction Schemes

(13)

Development of a reaction scheme

(3)

Rate of reaction

(2)

Empirical kinetic laws

(5)

Conclusion

(1)

Further Reading

(2)

Thermodynamic Laws

Thermodynamic Properties of Chemical Species

(7)

Standard reaction of formation

(1)

The standard enthalpy of formation

(1)

Standard entropy

(1)

Standard free enthalpy of formation

(1)

NASA polynomials

(1)

Chemical potential

(2)

Thermodynamic Properties of Reactions

(1)

Equilibria Laws

(5)

The law of mass action

(3)

The Le Chatelier laws

102

(2)

Calculation of Equilibria

104

(7)

Law of mass action

104

(3)

Minimization of the free enthalpy

107

(2)

Kinetic calculation

109

(1)

Further Reading

110

(1)

Computer Programs

110

(1)

Estimation of Thermodynamic Data

Benson's Method

111

(6)

The additivity of group properties

112

(1)

Corrections

113

(1)

Examples

114

(3)

Statistical Mechanics

117

(9)

Degrees of freedom

117

(1)

Fundamental vibrations

118

(3)

Vibrational analysis

121

(1)

Calculation of the entropy and of the heat capacity of a molecule

122

(4)

Thermodynamic Data for Free Radicals

126

(6)

Standard enthalpy of formation

127

(1)

Entropy and heat capacity

127

(5)

Extrapolation to High Temperature

132

(2)

Calculation of Cop∞

132

(2)

Extrapolation formula

134

(1)

Chetah Safety Criteria

134

(5)

Further Reading

138

(1)

Computer Programs

138

(1)

Elementary Reactions

Generic Elementary Reactions

139

(4)

Initiation and branching

139

(1)

Propagations

140

(2)

Terminations

142

(1)

Molecular reactions

143

(1)

Kinetic Laws

143

(10)

Influence of concentrations

143

(3)

The Arrhenius-Kooij law

146

(1)

Examples

147

(2)

Principle of detailed balancing

149

(2)

Further Reading

151

(2)

Estimation of Kinetic Parameters

Collision Theory

153

(2)

Benson's Method

155

(4)

Transition-state theory

156

(1)

Free radical isomerization

157

(2)

Structure-Reactivity Correlations

159

(4)

Initiations

159

(1)

Unimolecular decompositions of free radicals

160

(1)

Reactions of free radicals with molecular oxygen

161

(1)

Metatheses

161

(1)

Further Reading

162

(1)

Computer Programs

162

(1)

Kinetic Morphology

Quasi-Stationary-State Approximation

163

(3)

Molecular Reactions

166

(2)

Non-Chain Reactions

168

(3)

The pyrolysis of tertiary dibutyl peroxide

168

(1)

The thermal decomposition of ozone

169

(2)

Straight Chain Reactions

171

(11)

The pyrolysis of neopentane: experimental facts

171

(1)

Primary mechanism for the pyrolysis of neopentane

172

(3)

Mechanism of inhibition by isobutene

175

(2)

Kinetic rules β μ Y

177

(5)

Branched Chain Reactions

182

(6)

Explosion limits of the H2-O2 system in a batch reactor

183

(1)

Interpretation of the limits

184

(4)

Chain Reactions With Degenerate Branching

188

(8)

The main experimental facts

188

(5)

Globalized mechanisms for the oxidation of alkanes

193

(3)

Thermal Explosions

196

(7)

Further Reading

198

(3)

Generation of Reaction Mechanisms

Introduction

201

(2)

General Description of the Exgas System

203

(2)

The C0-C1-C2 Basic Set of Reactions

205

(2)

The Generation of Detailed Primary Mechanisms

207

(3)

Algorithm for the generation of an exhaustive primary mechanism

207

(3)

A priori simplification of the primary mechanism

210

(1)

The Generation of Secondary Mechanisms

210

(5)

Lumping of the species

211

(1)

Lumping of the secondary reactions

212

(2)

Estimation of the kinetic parameters of the lumped secondary mechanism

214

(1)

Lumping of the Detailed Primary Mechanisms

215

(10)

Lumped primary mechanism

215

(1)

Estimation of the fractional stoichiometric coefficients and of the kinetic parameters of the lumped primary mechanism

216

(6)

Further Reading

222

(1)

Computer Programs

223

(2)

Molecular Transport Laws

Molecular Transport Phenomena

225

(1)

Molecular Transport of Matter

226

(2)

Fick's law

226

(1)

Soret effect

227

(1)

Barodiffusion

228

(1)

General law

228

(1)

Molecular Transport of Heat

228

(2)

Fourier's law

228

(1)

Diffusional transport

229

(1)

Dufour effect

229

(1)

General law

229

(1)

Molecular Transport of Momentum

230

(1)

Unidimensional case

230

(1)

Three-dimensional case

230

(1)

Analogies Between the Phenomena of Molecular Transport

231

(4)

Further Reading

233

(2)

Estimation of Molecular Transport Data

Diffusion Coefficient

235

(3)

Binary diffusion coefficient

235

(2)

Diffusion coefficient in a mixture

237

(1)

Viscosity

238

(1)

Dynamic viscosity of a pure gas

238

(1)

Dynamic viscosity of a mixture of gases

239

(1)

Thermal Conductivity

239

(3)

Thermal conductivity of a monoatomic gas

239

(1)

Thermal conductivity of a polyatomic gas

240

(2)

Thermal conductivity of a mixture of gases

242

(1)

Lennard-Jones Parameters

242

(2)

Limits of Validity

244

(1)

Further Reading

244

(1)

Computer Programs

244

(1)

Laboratory Reactors

General Characteristics

245

(2)

Batch Reactor

247

(7)

Experimental aspects

247

(4)

Balance equations

251

(3)

Stirred Flow Reactor

254

(6)

Experimental aspects

254

(4)

Balance equations

258

(2)

Plug-Flow Reactor

260

(5)

Experimental aspects

261

(1)

Balance equations

261

(4)

Rapid Compression Machine

265

(3)

Experimental aspects

265

(2)

Balance equations

267

(1)

Flat-Flame Burner

268

(3)

Experimental aspects

268

(2)

Balance equations

270

(1)

Shock Tube

271

(14)

Experimental aspects

271

(3)

Rankine-Hugoniot equations

274

(4)

Balance equations

278

(4)

Further Reading

282

(3)

Analysis and Reduction of Reaction Mechanisms

Analysis of Reaction Mechanisms

285

(6)

Sensitivity Analysis

285

(4)

Analysis of the chemical fluxes

289

(2)

Reduction of Reaction Mechanisms

291

(8)

Quasi-stationary-state and partial equilibria approximations

291

(3)

Analysis using eigenvalues

294

(2)

Other methods

296

(2)

Conclusion

298

(1)

Further Reading

298

(1)

Computer Programs

298

(1)

Tables of Thermodynamic and Kinetic Data and of Molecular Parameters

Thermodynamic Tables

299

(8)

Benson's molecular groups

299

(1)

Benson's corrections

300

(1)

R-H bond dissociation energies at 298.15K

301

(1)

Free internal rotors

302

(1)

Internal rotation barriers

302

(1)

Entropy corrections for the internal rotation barriers

302

(1)

Heat capacity Cop of a hindered internal rotor

303

(1)

Wavenumbers

303

(1)

Standard entropy of a harmonic oscillator

304

(1)

Heat capacity Cop of a harmonic oscillator

304

(1)

Thermodynamic data of elements in the standard state

305

(1)

Thermodynamic data of hydrocarbon species

305

(1)

Thermodynamic data of oxygenated species

305

(1)

Bibliography

306

(1)

Kinetic Tables

307

(4)

Combination of free radicals: values of the steric factors

307

(1)

Covalent radii (in A)

308

(1)

Disproportionation of free radicals: values of the kdi/kco ratio

308

(1)

Isomerization of free radicals by internal transfer of hydrogen atoms

308

(1)

Initiations

308

(1)

Unimolecular decompositions of free radicals

309

(1)

Reactions of free radicals with molecular oxygen

309

(1)

Metathesis

309

(1)

Bibliography

310

(1)

Databases

310

(1)

Tables of Molecular Parameters

311

(2)

COMPUTER PROGRAMS AND DATABASES

313

(8)

URLs

321

(8)

NOTATIONS

Symbols, Fundamental Constants, Units

323

(3)

Linear Chemical Notation

326

(3)

Index

329

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