Analysis of kinetic reaction mechanisms:
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| Main Authors: | , |
|---|---|
| Format: | Book |
| Language: | English |
| Published: |
Heidelberg [u.a.]
Springer
2014
|
| Subjects: | |
| Online Access: | Inhaltstext Inhaltsverzeichnis |
| Item Description: | Literaturangaben |
| Physical Description: | IX, 363 S. Ill., graph. Darst. 24 cm |
| ISBN: | 9783662445617 3662445611 9783662445624 |
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| 100 | 1 | |a Turányi, Tamás |d 1959- |e Verfasser |0 (DE-588)1066657882 |4 aut | |
| 245 | 1 | 0 | |a Analysis of kinetic reaction mechanisms |c Tamás Turányi ; Alison S. Tomlin |
| 264 | 1 | |a Heidelberg [u.a.] |b Springer |c 2014 | |
| 300 | |a IX, 363 S. |b Ill., graph. Darst. |c 24 cm | ||
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| 653 | |a complex chemical kinetic systems | ||
| 653 | |a uncertainty analysis | ||
| 653 | |a sensitivity analysis | ||
| 653 | |a stoichiometry | ||
| 653 | |a mechanism reduction | ||
| 653 | |a models | ||
| 653 | |a sensitivity functions | ||
| 653 | |a skeletal schemes | ||
| 653 | |a time-scale analysis | ||
| 653 | |a computer simulations | ||
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Record in the Search Index
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| adam_text |
CONTENTS
1 INTRODUCTION 1
REFERENCES 3
2 REACTION KINETICS BASICS 5
2.1 STOICHIOMETRY AND REACTION RATE 5
2.1.1 REACTION STOICHIOMETRY 5
2.1.2 MOLECULARITY OF AN ELEMENTARY REACTION 9
2.1.3 MASS ACTION KINETICS AND CHEMICAL RATE EQUATIONS . . 10
2.1.4 EXAMPLES 14
2.2 PARAMETERISING RATE COEFFICIENTS 18
2.2.1 TEMPERATURE DEPENDENCE OF RATE COEFFICIENTS 18
2.2.2 PRESSURE DEPENDENCE OF RATE COEFFICIENTS 20
2.2.3 REVERSIBLE REACTION STEPS 26
2.3 BASIC SIMPLIFICATION PRINCIPLES IN REACTION KINETICS 28
2.3.1 THE POOL CHEMICAL APPROXIMATION 28
2.3.2 THE PRE-EQUILIBRIUM APPROXIMATION 29
2.3.3 RATE-DETERMINING STEP 30
2.3.4 THE QUASI-STEADY-STATE APPROXIMATION (QSSA) 30
2.3.5 CONSERVED PROPERTIES 32
2.3.6 LUMPING OF REACTION STEPS 33
REFERENCES 34
3 MECHANISM CONSTRUCTION AND THE SOURCES OF DATA 39
3.1 AUTOMATIC MECHANISM GENERATION 39
3.2 DATA SOURCES 46
REFERENCES 48
V
HTTP://D-NB.INFO/1053831641
VI CONTENTS
4 REACTION PATHWAY ANALYSIS 53
4.1 SPECIES CONVERSION PATHWAYS 53
4.2 PATHWAYS LEADING TO THE CONSUMPTION OR PRODUCTION
OF A SPECIES 56
REFERENCES 59
5 SENSITIVITY AND UNCERTAINTY ANALYSES 61
5.1 INTRODUCTION 61
5.2 LOCAL SENSITIVITY ANALYSIS 63
5.2.1 BASIC EQUATIONS 63
5.2.2 THE BRUTE FORCE METHOD 66
5.2.3 THE GREEN FUNCTION METHOD 67
5.2.4 THE DECOUPLED DIRECT METHOD 68
5.2.5 AUTOMATIC DIFFERENTIATION 69
5.2.6 APPLICATION TO OSCILLATING SYSTEMS 70
5.3 PRINCIPAL COMPONENT ANALYSIS OF THE SENSITIVITY MATRIX 71
5.4 LOCAL UNCERTAINTY ANALYSIS 74
5.5 GLOBAL UNCERTAINTY ANALYSIS 75
5.5.1 MORRIS SCREENING METHOD 76
5.5.2 GLOBAL UNCERTAINTY ANALYSIS USING SAMPLING-BASED
METHODS 79
5.5.3 SENSITIVITY INDICES 86
5.5.4 FOURIER AMPLITUDE SENSITIVITY TEST 88
5.5.5 RESPONSE SURFACE METHODS 90
5.5.6 MOMENT-INDEPENDENT GLOBAL SENSITIVITY ANALYSIS
METHODS 100
5.6 UNCERTAINTY ANALYSIS OF GAS KINETIC MODELS 101
5.6.1 UNCERTAINTY OF THE RATE COEFFICIENTS 102
5.6.2 CHARACTERISATION OF THE UNCERTAINTY OF THE ARRHENIUS
PARAMETERS 106
5.6.3 LOCAL UNCERTAINTY ANALYSIS OF REACTION KINETIC
MODELS ILL
5.6.4 EXAMPLES OF THE APPLICATION OF UNCERTAINTY ANALYSIS TO
METHANE FLAME MODELS 114
5.6.5 APPLICATIONS OF RESPONSE SURFACE TECHNIQUES TO
UNCERTAINTY ANALYSIS IN GAS KINETIC MODELS 119
5.6.6 HANDLING CORRELATED INPUTS WITHIN GLOBAL UNCERTAINTY
AND SENSITIVITY STUDIES 123
5.7 UNCERTAINTY ANALYSIS IN SYSTEMS BIOLOGY 124
UNCERTAINTY ANALYSIS: GENERAL CONCLUSIONS 128
REFERENCES 133
6 TIMESCALE ANALYSIS 145
6.1 INTRODUCTION 145
6.2 SPECIES LIFETIMES AND TIMESCALES 146
CONTENTS VII
6.3 APPLICATION OF PERTURBATION THEORY TO CHEMICAL KINETIC
SYSTEMS 152
6.4 COMPUTATIONAL SINGULAR PERTURBATION THEORY 160
6.5 SLOW MANIFOLDS IN THE SPACE OF VARIABLES 163
6.6 TIMESCALES IN REACTIVE FLOW MODELS 169
6.7 STIFFNESS OF REACTION KINETIC MODELS 171
6.8 OPERATOR SPLITTING AND STIFFNESS 175
REFERENCES 177
7 REDUCTION OF REACTION MECHANISMS 183
7.1 INTRODUCTION 184
7.2 REACTION RATE AND JACOBIAN-BASED METHODS FOR SPECIES
REMOVAL 185
7.2.1 SPECIES REMOVAL VIA THE INSPECTION OF RATES 185
7.2.2 SPECIES ELIMINATION VIA TRIAL AND ERROR 186
7.2.3 CONNECTIVITY METHOD: CONNECTIONS BETWEEN THE SPECIES
DEFINED BY THE JACOBIAN 187
7.2.4 SIMULATION ERROR MINIMIZATION CONNECTIVITY
METHOD 188
7.3 IDENTIFICATION OF REDUNDANT REACTION STEPS USING RATE-OF-
PRODUCTION AND SENSITIVITY METHODS 189
7.4 IDENTIFICATION OF REDUNDANT REACTION STEPS BASED ON ENTROPY
PRODUCTION 192
7.5 GRAPH-BASED METHODS 193
7.5.1 DIRECTED RELATION GRAPH METHOD 193
7.5.2 DRG-AIDED SENSITIVITY ANALYSIS 197
7.5.3 DRG WITH ERROR PROPAGATION 198
7.5.4 THE PATH FLUX ANALYSIS METHOD 200
7.5.5 COMPARISON OF METHODS FOR SPECIES ELIMINATION 201
7.6 OPTIMISATION APPROACHES 202
7.6.1 INTEGER PROGRAMMING METHODS 202
7.6.2 GENETIC ALGORITHM-BASED METHODS 206
7.6.3 OPTIMISATION OF REDUCED MODELS TO EXPERIMENTAL
DATA 208
7.6.4 APPLICATION TO OSCILLATORY SYSTEMS 209
7.7 SPECIES LUMPING 210
7.7.1 CHEMICAL LUMPING 211
7.7.2 LINEAR LUMPING 217
7.7.3 LINEAR LUMPING IN SYSTEMS WITH TIMESCALE
SEPARATION 222
7.7.4 GENERAL NONLINEAR METHODS 224
7.7.5 APPROXIMATE NONLINEAR LUMPING IN SYSTEMS WITH
TIMESCALE SEPARATION 226
VLLL
CONTENTS
7.7.6 CONTINUOUS LUMPING 227
7.7.7 THE APPLICATION OF LUMPING TO BIOLOGICAL AND
BIOCHEMICAL SYSTEMS 229
7.8 THE QUASI-STEADY-STATE APPROXIMATION 231
7.8.1 BASIC EQUATIONS 232
7.8.2 HISTORICAL CONTEXT 233
7.8.3 THE ANALYSIS OF ERRORS 234
7.8.4 FURTHER RECENT APPROACHES TO THE SELECTION OF
QSS-SPECIES 238
7.8.5 APPLICATION OF THE QSSA IN SPATIALLY DISTRIBUTED
SYSTEMS 239
7.8.6 PRACTICAL APPLICATIONS OF THE QSSA 240
7.9 CSP-BASED MECHANISM REDUCTION 242
7.10 NUMERICAL REDUCED MODELS DERIVED FROM THE RATE EQUATIONS OF
THE DETAILED MODEL 244
7.10.1 SLOW MANIFOLD METHODS 245
7.10.2 INTRINSIC LOW-DIMENSIONAL MANIFOLDS 247
7.10.3 APPLICATION OF ILDM METHODS IN REACTION DIFFUSION
SYSTEMS 251
7.10.4 THERMODYNAMIC APPROACHES FOR THE CALCULATION OF
MANIFOLDS 253
7.11 NUMERICAL REDUCED MODELS BASED ON GEOMETRIC
APPROACHES 257
7.11.1 CALCULATION OF SLOW INVARIANT MANIFOLDS 257
7.11.2 THE MINIMAL ENTROPY PRODUCTION TRAJECTORY
METHOD 259
7.11.3 CALCULATION OF TEMPORAL CONCENTRATION CHANGES BASED
ON THE SELF-SIMILARITY OF THE CONCENTRATION CURVES . . . 259
7.12 TABULATION APPROACHES 260
7.12.1 THE USE OF LOOK-UP TABLES 261
7.12.2 IN SITU TABULATION 263
7.12.3 CONTROLLING ERRORS AND THE INVARIANT CONSTRAINED
EQUILIBRIUM PRE-IMAGE CURVE (ICE-PIC) METHOD 267
7.12.4 FLAMELET-GENERATED MANIFOLDS 270
7.13 NUMERICAL REDUCED MODELS BASED ON FITTING 271
7.13.1 CALCULATION OF TEMPORAL CONCENTRATION CHANGES USING
DIFFERENCE EQUATIONS 272
7.13.2 CALCULATION OF CONCENTRATION CHANGES BY ASSUMING THE
PRESENCE OF SLOW MANIFOLDS 274
7.13.3 FITTING POLYNOMIALS USING FACTORIAL DESIGN 275
7.13.4 FITTING POLYNOMIALS USING TAYLOR EXPANSIONS 276
7.13.5 ORTHONORMAL POLYNOMIAL FITTING METHODS 276
7.13.6 HIGH-DIMENSIONAL MODEL REPRESENTATIONS 281
CONTENTS IX
7.13.7 ARTIFICIAL NEURAL NETWORKS 282
7.13.8 PIECEWISE REUSABLE MAPS (PRISM) 286
7.14 ADAPTIVE REDUCED MECHANISMS 287
REFERENCES 291
8 SIMILARITY OF SENSITIVITY FUNCTIONS 313
8.1 INTRODUCTION AND BASIC DEFINITIONS 313
8.2 THE ORIGINS OF LOCAL SIMILARITY AND SCALING RELATIONSHIPS . . 316
8.3 THE ORIGIN OF GLOBAL SIMILARITY 322
8.4 SIMILARITY OF THE SENSITIVITY FUNCTIONS OF BIOLOGICAL MODELS . . .
325
8.5 THE IMPORTANCE OF THE SIMILARITY OF SENSITIVITY FUNCTIONS 330
REFERENCES 335
9 COMPUTER CODES FOR THE STUDY OF COMPLEX REACTION SYSTEMS. 337
9.1 GENERAL SIMULATION CODES IN REACTION KINETICS 337
9.2 SIMULATION OF GAS KINETICS SYSTEMS 339
9.3 ANALYSIS OF REACTION MECHANISMS 342
9.4 INVESTIGATION OF BIOLOGICAL REACTION KINETIC SYSTEMS 344
9.5 GLOBAL UNCERTAINTY ANALYSIS 347
REFERENCES 349
10 SUMMARY AND CONCLUDING REMARKS 353
INDEX 359 |
| any_adam_object | 1 |
| author | Turányi, Tamás 1959- Tomlin, Alison S. |
| author_GND | (DE-588)1066657882 (DE-588)1066658471 |
| author_facet | Turányi, Tamás 1959- Tomlin, Alison S. |
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| dewey-ones | 540 - Chemistry and allied sciences 541 - Physical chemistry |
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| dewey-search | 540 541.394 |
| dewey-sort | 3540 |
| dewey-tens | 540 - Chemistry and allied sciences |
| discipline | Chemie / Pharmazie Physik Chemie |
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| spelling | Turányi, Tamás 1959- Verfasser (DE-588)1066657882 aut Analysis of kinetic reaction mechanisms Tamás Turányi ; Alison S. Tomlin Heidelberg [u.a.] Springer 2014 IX, 363 S. Ill., graph. Darst. 24 cm txt rdacontent n rdamedia nc rdacarrier Literaturangaben Reaktionskinetik (DE-588)4048655-2 gnd rswk-swf Research TQ complex chemical kinetic systems uncertainty analysis sensitivity analysis stoichiometry mechanism reduction models sensitivity functions skeletal schemes time-scale analysis computer simulations Reaktionskinetik (DE-588)4048655-2 s DE-604 Tomlin, Alison S. Verfasser (DE-588)1066658471 aut Erscheint auch als Online-Ausgabe Turányi, Tamás Analysis of Kinetic Reaction Mechanisms X:MVB text/html http://deposit.dnb.de/cgi-bin/dokserv?id=4712572&prov=M&dok_var=1&dok_ext=htm Inhaltstext DNB Datenaustausch application/pdf http://bvbr.bib-bvb.de:8991/F?func=service&doc_library=BVB01&local_base=BVB01&doc_number=027853995&sequence=000001&line_number=0001&func_code=DB_RECORDS&service_type=MEDIA Inhaltsverzeichnis |
| spellingShingle | Turányi, Tamás 1959- Tomlin, Alison S. Analysis of kinetic reaction mechanisms Reaktionskinetik (DE-588)4048655-2 gnd |
| subject_GND | (DE-588)4048655-2 |
| title | Analysis of kinetic reaction mechanisms |
| title_auth | Analysis of kinetic reaction mechanisms |
| title_exact_search | Analysis of kinetic reaction mechanisms |
| title_full | Analysis of kinetic reaction mechanisms Tamás Turányi ; Alison S. Tomlin |
| title_fullStr | Analysis of kinetic reaction mechanisms Tamás Turányi ; Alison S. Tomlin |
| title_full_unstemmed | Analysis of kinetic reaction mechanisms Tamás Turányi ; Alison S. Tomlin |
| title_short | Analysis of kinetic reaction mechanisms |
| title_sort | analysis of kinetic reaction mechanisms |
| topic | Reaktionskinetik (DE-588)4048655-2 gnd |
| topic_facet | Reaktionskinetik |
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