An introduction to kinetic Monte Carlo simulations of surface reactions:
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| Main Author: | |
|---|---|
| Format: | Book |
| Language: | English |
| Published: |
Berlin [u.a.]
Springer
2012
|
| Series: | Lecture Notes in Physics
856 |
| Subjects: | |
| Online Access: | Inhaltstext Inhaltsverzeichnis |
| Physical Description: | XVI, 254 S. Ill., graph. Darst. |
| ISBN: | 9783642294884 9783642294877 3642294871 |
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IMAGE 1
CONTENTS
1 INTRODUCTION 1
1.1 W H Y DO KINETIC MONTE CARLO SIMULATIONS? 1
1.2 SOME COMPARISONS 4
1.3 LENGTH AND TIME SCALES II
REFERENCES 12
2 A STOCHASTIC MODEL FOR THE DESCRIPTION O F SURFACE REACTION SYSTEMS 1
3 2.1 THE LATTICE GAS 13
2.1.1 LATTICES, SUBLATLICES, AND UNIT CELLS 14
2.1.2 EXAMPLES O F LATTICES 15
2.1.3 LABELS AND CONFIGURATIONS 18
2.1.4 EXAMPLES O F USING LABELS 18
2.1.5 SHORTCOMINGS O F LATTICE-GAS MODELS 2 0
2.1.6 BOUNDARY CONDITIONS 22
2.2 T H E MASTER EQUATION 2 2
2.2.1 THE DEFINITION AND S O M E PROPERTIES O F THE MASTER EQUATION 22
2.2.2 THE DERIVATION O F THE MASTER EQUATION 2 6
2.2.3 THE MASTER EQUATION FOR LATTICE-GAS MODELS 32
REFERENCES 35
3 KINETIC MONTE CARLO ALGORITHMS 37
3.1 INTRODUCTION 37
3.2 THE VARIABLE STEP SIZE METHOD 38
3.2.1 THE INTEGRAL FORM O F THE MASTER EQUATION 38
3.2.2 THE CONCEPT O F THE VARIABLE STEP SIZE METHOD 39
3.2.3 ENABLED AND DISABLED PROCESSES 41
3.3 SOME GENERAL TECHNIQUES 4 3
3.3.1 SELECTION METHODS 4 3
3.3.2 USING DISABLED PROCESSES 4 6
3.3.3 REDUCING MEMORY REQUIREMENTS 4 9
3.3.4 SUPERTYPES 5 0
XIII
HTTP://D-NB.INFO/1020805323
IMAGE 2
X I V C O N T E N T S
3.4 THE RANDOM SELECTION METHOD 51
3.5 T H E FIRST REACTION METHOD 5 3
3.6 TIME-DEPENDENT RATE CONSTANTS 5 5
3.7 A COMPARISON WITH OTHER METHODS 5 8
3.7.1 THE FIXED TIME STEP METHOD 5 9
3.7.2 ALGORITHMIC APPROACH 5 9
3.7.3 THE ORIGINAL KINETIC MONTE CARLO 6 0
3.7.4 CELLULAR AUTOMATA 61
3.8 PARALLEL ALGORITHMS 61
3.9 PRACTICAL CONSIDERATIONS CONCERNING ALGORITHMS 6 5
REFERENCES 6 9
4 HOW TO GET KINETIC PARAMETERS 73
4.1 INTRODUCTORY REMARKS ON KINETIC PARAMETERS 7 3
4.2 TWO EXPRESSIONS FOR RATE CONSTANTS 7 4
4.2.1 THE GENERAL EXPRESSION 75
4.2.2 THE ARRHENIUS FORM 7 6
4.3 PARTITION FUNCTIONS 7 8
4.3.1 CLASSICAL AND QUANTUM PARTITION FUNCTIONS 7 8
4.3.2 ZERO-POINT ENERGY 7 8
4.3.3 TYPES O F PARTITION FUNCTION 7 9
4.3.4 VIBRATIONS 8 0
4.3.5 ROTATIONS 81
4.3.6 HINDERED ROTATIONS 83
4.3.7 TRANSLATIONS 84
4.3.8 FLOPPY MOLECULES 84
4.4 THE PRACTICE O F CALCULATING RATE CONSTANTS 85
4.4.1 LANGMUIR-HINSHELWOOD REACTIONS 85
4.4.2 DESORPTION 86
4.4.3 ADSORPTION 87
4.4.4 ELEY-RIDEAL REACTIONS 91
4.4.5 DIFFUSION 91
4.4.6 EXAMPLES 91
4.4.7 SUMMARY 9 3
4.5 LATERAL INTERACTIONS 94
4.5.1 THE CLUSTER EXPANSION 94
4.5.2 LINEAR REGRESSION 9 6
4.5.3 CROSS VALIDATION 9 7
4.5.4 BAYESIAN MODEL SELECTION 9 8
4.5.5 THE EFFECT O F LATERAL INTERACTIONS ON TRANSITION STATES . . . 103
4.5.6 OTHER MODELS FOR LATERAL INTERACTIONS 1 0 3 .
4.6 RATE CONSTANTS FROM EXPERIMENTS 104
4.6.1 RELATING MACROSCOPIC PROPERTIES TO MICROSCOPIC PROCESSES 105 4.6.2
SIMPLE DESORPTION 106
4.6.3 SIMPLE ADSORPTION 108
4.6.4 UNIMOLECULAR REACTIONS 110
IMAGE 3
C O N T E N T S X V
4.6.5 DIFFUSION 110
4.6.6 BIMOLECULAR REACTIONS I L L
4.6.7 DISSOCIATIVE ADSORPTION 114
4.6.8 A BRUTE-FORCE APPROACH 115
REFERENCES 117
5 MODELING SURFACE REACTIONS I 121
5.1 INTRODUCTION 121
5.2 REDUCING NOISE 122
5.3 A MODELING FRAMEWORK 125
5.4 MODELING THE OCCUPATION O F SITES 128
5.4.1 SIMPLE ADSORPTION, DESORPTION, AND UNIMOLECULAR CONVERSION 128
5.4.2 BIMOLECULAR REACTIONS AND DIFFUSION 130
5.5 MODELING ADSORPTION SITES 133
5.5.1 USING THE SUBLATTICE INDEX 133
5.5.2 USING LABELS TO DISTINGUISH SUBLATTICES 135
5.5.3 SYSTEMS WITHOUT TRANSLATIONAL SYMMETRY 137
5.5.4 BOOKKEEPING SITES 141
5.6 USING IMMEDIATE PROCESSES 142
5.6.1 VERY FAST PROCESSES 142
5.6.2 FLAGGING STRUCTURAL ELEMENTS 143
5.6.3 COUNTING 146
5.6.4 DECOMPOSING THE IMPLEMENTATION O F PROCESSES 148
5.6.5 IMPLEMENTING PROCEDURES 150
REFERENCES 153
6 MODELING SURFACE REACTIONS II 155
6.1 INTRODUCTION 155
6.2 LARGE ADSORBATES AND STRONG REPULSION 156
6.3 LATERAL INTERACTIONS 159
6.4 DIFFUSION AND FAST REVERSIBLE REACTIONS 162
6.5 COMBINING PROCESSES 163
6.6 ISOTOPE EXPERIMENTS AND DIFFUSION 165
6.7 SIMULATING NANOPARTICLES AND FACETS 170
6.8 MAKING THE INITIAL CONFIGURATION 177
REFERENCES 179
7 EXAMPLES 181
7.1 INTRODUCTION 181
7.2 N O REDUCTION ON RH( 111) 181
7.3 NH3 INDUCED RECONSTRUCTION O F (111) STEPS ON PT( 1 11) 189
7.4 PHASE TRANSITIONS AND SYMMETRY BREAKING 193
7.4.1 T P D WITH STRONG REPULSIVE INTERACTIONS 194
7.4.2 VOLTAMMETRY AND THE BUTTERFLY 197
7.4.3 THE ZIFF-GULARI-BARSHAD MODEL 2 0 0
7.5 NON-LINEAR KINETICS 2 0 3
IMAGE 4
X V I C O N T E N T S
7.5.1 THE LOLKA MODEL 204
7.5.2 OSCILLATIONS O F C O OXIDATION ON PT SURFACES 2 0 6
REFERENCES 2 0 8
8 N E W DEVELOPMENTS 211
8.1 LONGER TIME SCALES AND FAST PROCESSES 211
8.1.1 WHEN ARE FAST PROCESSES A PROBLEM? 2 1 2
8.1.2 A SIMPLE SOLUTION 2 1 2
8.1.3 REDUCED MASTER EQUATIONS 2 1 3
8.1.4 DEALING WITH SLIGHTLY SLOWER REACTIONS 2 1 5
8.1.5 TWO OTHER APPROACHES 224
8.2 LARGER LENGTH SCALES 2 2 6
8.3 EMBEDDING K M C IN LARGER SIMULATIONS 231
8.4 OFF-LATTICE K M C 234
REFERENCES 2 4 0
GLOSSARY 243
INDEX 25 1 |
| any_adam_object | 1 |
| author | Jansen, A. P. J. 1959- |
| author_GND | (DE-588)1024015580 |
| author_facet | Jansen, A. P. J. 1959- |
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| author_sort | Jansen, A. P. J. 1959- |
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| building | Verbundindex |
| bvnumber | BV040289138 |
| classification_rvk | SK 840 SK 950 UD 8220 |
| ctrlnum | (OCoLC)812195918 (DE-599)DNB1020805323 |
| dewey-full | 541.3301518282 |
| dewey-hundreds | 500 - Natural sciences and mathematics |
| dewey-ones | 541 - Physical chemistry |
| dewey-raw | 541.3301518282 |
| dewey-search | 541.3301518282 |
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| dewey-tens | 540 - Chemistry and allied sciences |
| discipline | Chemie / Pharmazie Physik Mathematik |
| format | Book |
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| spelling | Jansen, A. P. J. 1959- Verfasser (DE-588)1024015580 aut An introduction to kinetic Monte Carlo simulations of surface reactions A. P. J. Jansen Berlin [u.a.] Springer 2012 XVI, 254 S. Ill., graph. Darst. txt rdacontent n rdamedia nc rdacarrier Lecture Notes in Physics 856 Gittergas (DE-588)4240201-3 gnd rswk-swf Monte-Carlo-Simulation (DE-588)4240945-7 gnd rswk-swf Oberflächenreaktion (DE-588)4140095-1 gnd rswk-swf Oberflächenreaktion (DE-588)4140095-1 s Gittergas (DE-588)4240201-3 s Monte-Carlo-Simulation (DE-588)4240945-7 s DE-604 Lecture Notes in Physics 856 (DE-604)BV000003166 856 X:MVB text/html http://deposit.dnb.de/cgi-bin/dokserv?id=3994678&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=025144360&sequence=000001&line_number=0001&func_code=DB_RECORDS&service_type=MEDIA Inhaltsverzeichnis |
| spellingShingle | Jansen, A. P. J. 1959- An introduction to kinetic Monte Carlo simulations of surface reactions Lecture Notes in Physics Gittergas (DE-588)4240201-3 gnd Monte-Carlo-Simulation (DE-588)4240945-7 gnd Oberflächenreaktion (DE-588)4140095-1 gnd |
| subject_GND | (DE-588)4240201-3 (DE-588)4240945-7 (DE-588)4140095-1 |
| title | An introduction to kinetic Monte Carlo simulations of surface reactions |
| title_auth | An introduction to kinetic Monte Carlo simulations of surface reactions |
| title_exact_search | An introduction to kinetic Monte Carlo simulations of surface reactions |
| title_full | An introduction to kinetic Monte Carlo simulations of surface reactions A. P. J. Jansen |
| title_fullStr | An introduction to kinetic Monte Carlo simulations of surface reactions A. P. J. Jansen |
| title_full_unstemmed | An introduction to kinetic Monte Carlo simulations of surface reactions A. P. J. Jansen |
| title_short | An introduction to kinetic Monte Carlo simulations of surface reactions |
| title_sort | an introduction to kinetic monte carlo simulations of surface reactions |
| topic | Gittergas (DE-588)4240201-3 gnd Monte-Carlo-Simulation (DE-588)4240945-7 gnd Oberflächenreaktion (DE-588)4140095-1 gnd |
| topic_facet | Gittergas Monte-Carlo-Simulation Oberflächenreaktion |
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