Transport at gas-zeolite interfaces probed by molecular simulations:
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| Main Author: | |
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| Format: | Thesis Book |
| Language: | English |
| Published: |
2013
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| Subjects: | |
| Online Access: | Inhaltsverzeichnis |
| Physical Description: | IX, 316 S. Ill., zahlr. graph. Darst. |
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| 245 | 1 | 0 | |a Transport at gas-zeolite interfaces probed by molecular simulations |c von Nils Edvin Richard Zimmermann |
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| 502 | |a Hamburg, Techn. Univ., Diss., 2013 | ||
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Record in the Search Index
| _version_ | 1804151756893978624 |
|---|---|
| adam_text | CONTENTS
I EXPOSITION 1
1 INTRODUCTION 3
1.1 OUTLINE 5
2 ZEOLITES 9
2.1 HISTORICAL REVIEW 10
2.2 STRUCTURE AND NOMENCLATURE 12
2.3 SYNTHESIS 16
2.4 PROPERTIES AND APPLICATIONS 19
2.5 MATERIALS USED IN THIS WORK 22
2.6 OTHER NANOPOROUS MATERIALS 22
2.6.1 CARBON NANOTUBES 22
2.6.2 METAL-ORGANIC FRAMEWORKS 24
II BACKGROUND 27
3 TRANSPORT PROCESSES 29
3.1 CONVECTIVE MASS TRANSPORT 30
3.2 DIFFUSION 31
3.2.1 THE MATHEMATICS OF DIFFUSION 33
4 MOLECULAR SIMULATIONS 39
4.1 STATISTICAL MECHANICS 39
4.2 MONTE CARLO 43
HTTP://D-NB.INFO/1043033424
VI CONTENTS
4.2.1 GRAND-CANONICAL MONTE CARLO 46
4.3 EQUILIBRIUM MOLECULAR DYNAMICS 48
4.3.1 THERMOSTATS 53
4.4 TRANSITION STATE THEORY 56
4.4.1 FREE-ENERGY CONTRIBUTION 56
4.4.2 REACTIVE FLUX CONTRIBUTION 59
4.4.3 OTHER PROPERTIES FROM DCTST 62
4.4.4 FIRST-PASSAGE TIMES*AN ALTERNATIVE APPROACH .... 64
4.5 TRANSIENT MOLECULAR DYNAMICS 65
4.6 MODELS 70
4.6.1 FORCE FIELD 70
4.6.2 HOST STRUCTURE 76
4.7 SIMULATION DETAILS 77
5 REVIEW OF EXPERIMENTED TECHNIQUES 81
5.1 UPTAKE RATE MEASUREMENTS 81
5.2 INTERFERENCE MICROSCOPY 82
5.3 INFRARED MICROSCOPY 83
5.4 PULSED FIELD GRADIENT NUCLEAR MAGNETIC RESONANCE 84
III PRELIMINARY RESULTS 87
6 VERIFICATION OF METHODOLOGY 89
6.1 FORCE FIELD 90
6.2 CRYSTAL STRUCTURE 91
6.3 FRAMEWORK FLEXIBILITY 100
6.4 THERMOSTATS 101
6.5 SIMULATIONS VS EXPERIMENTS 102
6.5.1 LTA 103
6.5.2 AFI 104
7 QUANTIFICATION OF SURFACE BARRIERS 107
IV RESULTS 115
8 IN-DEPTH ANALYSIS OF INTERFACE DYNAMICS 117
CONTENTS VII
8.1 INTRODUCTION 118
8.2 METHODOLOGY 120
8.2.1 ZEOLITE DESCRIPTION AND SIMULATION BOX 120
8.2.2 SIMULATION DETAILS 123
8.2.3 EXTENDED DYNAMICALLY CORRECTED TRANSITION STATE
THEORY 124
8.3 SIMULATION RESULTS 128
8.3.1 FREE-ENERGY PROFILES 128
8.3.2 TRANSMISSION COEFFICIENT 133
8.3.3 CRITICAL CRYSTAL THICKNESS 138
8.4 DISCUSSION 141
8.5 CONCLUSIONS 142
8.6 SUPPLEMENTARY DATA 143
8.6.1 TRANSITION STATE LOCATIONS AND FREE-ENERGY
LANDSCAPES 143
8.6.2 COMMITTOR PROBABILITY AND CORRELATION PLOTS OF RF
SIMULATIONS 146
9 THE NATURE OF SURFACE BARRIERS 151
9.1 INTRODUCTION 152
9.2 METHODOLOGY 152
9.2.1 ZEOLITES 153
9.2.2 ASSESSMENT OF SURFACE BARRIERS 155
9.3 RESULTS 157
9.3.1 ONE-DIMENSIONAL PORES 157
9.3.2 INTERSECTING CHANNELS 160
9.3.3 TEMPERATURE 161
9.4 DISCUSSION 164
9.5 CONCLUSIONS 170
9.6 SUPPLEMENTARY DATA 172
9.6.1 METHODOLOGY DETAILS 172
9.6.2 ISOTHERMS AND HEATS OF ADSORPTION 173
9.6.3 TRANSMISSION COEFFICIENTS 175
9.6.4 CRITICAL MEMBRANE THICKNESS*REMAINING SURFACES . . 177
9.6.5 TEMPERATURE AND CHAIN-LENGTH DEPENDENCE OF HENRY
COEFFICIENT 180
VIII CONTENTS
10 PREDICTING SURFACE PERMEABILITIES 183
10.1 INTRODUCTION 184
-10.2 METHODOLOGY 185
10.3 RESULTS 188
10.3.1 ONE-STEP RELEASE MECHANISM 188
10.3.2 TWO-STEP RELEASE MECHANISM 193
10.4 DISCUSSION 194
10.5 CONCLUSIONS 196
10.6 SUPPLEMENTARY DATA 198
10.6.1 COMPARISON TYACER RELEASE AND UPTAKE 198
10.6.2 TRANSMISSION COEFFICIENTS IN THE BOUNDARY LAYER .... 198
10.6.3 IMPACT FACTORS OF PERMEABILITY INFLUENCES 200
11 TRANSPORT INTO NANOSHEETS 205
11.1 INTRODUCTION 206
11.2 METHODOLOGY 208
11.3 RESULTS 213
11.4 CONCLUSIONS 219
11.5 SUPPLEMENTARY DATA 221
11.5.1 METHODOLOGY DETAILS 221
11.5.2 PARAMETER TESTS 223
11.5.3 TRANSPORT DIFFUSION COEFFICIENT FROM EMD 223
11.5.4 LTA TRACER-EXCHANGE SURFACE PERMEABILITY 228
11.5.5 CONCENTRATION-DEPENDENT CORRECTED DIFFUSIVITY FROM
TRMD 231
12 BINARY TRANSPORT 235
V RESOLUTION 241
13 SUMMARY 243
14 OUTLOOK 249
CONTENTS IX
APPENDICES 253
A NOMENCLATURE 253
A.L LIST OF SYMBOLS 253
A.2 LIST OF ABBREVIATIONS 264
B ZEOLITE UNIT CELLS 267
B.L AFI FROM QIU ET AL. 267
B.2 ITE FROM CAMBLOR ET AL. 269
B.3 ITE FROM IZA 271
B.4 LTA FROM CORMA ET AL. 273
B.5 LTA FROM IZA 274
B.6 LTA FROM PLUTH AND SMITH 275
B.7 LTL FROM BARRER AND VILLIGER 280
B.8 MFI FROM VAN KONINGSVELD ET AL. 282
B.9 SAS FROM IZA 285
B.10 SAS FROM PATINEC ET AL. 286
B.LL SAS FROM WRAGG ET AL. 287
C CONTINUUM CALCULATIONS OF TRACER EXCHANGE 289
BIBLIOGRAPHY 293
PUBLICATIONS 311
CONFERENCES 313
LEBENSLAUF 315
|
| any_adam_object | 1 |
| author | Zimmermann, Nils E. R. 1979- |
| author_GND | (DE-588)1043033262 |
| author_facet | Zimmermann, Nils E. R. 1979- |
| author_role | aut |
| author_sort | Zimmermann, Nils E. R. 1979- |
| author_variant | n e r z ner nerz |
| building | Verbundindex |
| bvnumber | BV041571097 |
| ctrlnum | (OCoLC)869013480 (DE-599)DNB1043033424 |
| dewey-full | 541.2260113 |
| dewey-hundreds | 500 - Natural sciences and mathematics |
| dewey-ones | 541 - Physical chemistry |
| dewey-raw | 541.2260113 |
| dewey-search | 541.2260113 |
| dewey-sort | 3541.2260113 |
| dewey-tens | 540 - Chemistry and allied sciences |
| discipline | Chemie / Pharmazie |
| format | Thesis Book |
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| indexdate | 2024-07-10T00:59:53Z |
| institution | BVB |
| language | English |
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| physical | IX, 316 S. Ill., zahlr. graph. Darst. |
| publishDate | 2013 |
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| spelling | Zimmermann, Nils E. R. 1979- Verfasser (DE-588)1043033262 aut Transport at gas-zeolite interfaces probed by molecular simulations von Nils Edvin Richard Zimmermann 2013 IX, 316 S. Ill., zahlr. graph. Darst. txt rdacontent n rdamedia nc rdacarrier Hamburg, Techn. Univ., Diss., 2013 Grenzfläche (DE-588)4021991-4 gnd rswk-swf Transportprozess (DE-588)4185932-7 gnd rswk-swf Zeolith (DE-588)4067660-2 gnd rswk-swf Gas (DE-588)4019320-2 gnd rswk-swf (DE-588)4113937-9 Hochschulschrift gnd-content Zeolith (DE-588)4067660-2 s Gas (DE-588)4019320-2 s Grenzfläche (DE-588)4021991-4 s Transportprozess (DE-588)4185932-7 s DE-604 DNB Datenaustausch application/pdf http://bvbr.bib-bvb.de:8991/F?func=service&doc_library=BVB01&local_base=BVB01&doc_number=027016489&sequence=000001&line_number=0001&func_code=DB_RECORDS&service_type=MEDIA Inhaltsverzeichnis |
| spellingShingle | Zimmermann, Nils E. R. 1979- Transport at gas-zeolite interfaces probed by molecular simulations Grenzfläche (DE-588)4021991-4 gnd Transportprozess (DE-588)4185932-7 gnd Zeolith (DE-588)4067660-2 gnd Gas (DE-588)4019320-2 gnd |
| subject_GND | (DE-588)4021991-4 (DE-588)4185932-7 (DE-588)4067660-2 (DE-588)4019320-2 (DE-588)4113937-9 |
| title | Transport at gas-zeolite interfaces probed by molecular simulations |
| title_auth | Transport at gas-zeolite interfaces probed by molecular simulations |
| title_exact_search | Transport at gas-zeolite interfaces probed by molecular simulations |
| title_full | Transport at gas-zeolite interfaces probed by molecular simulations von Nils Edvin Richard Zimmermann |
| title_fullStr | Transport at gas-zeolite interfaces probed by molecular simulations von Nils Edvin Richard Zimmermann |
| title_full_unstemmed | Transport at gas-zeolite interfaces probed by molecular simulations von Nils Edvin Richard Zimmermann |
| title_short | Transport at gas-zeolite interfaces probed by molecular simulations |
| title_sort | transport at gas zeolite interfaces probed by molecular simulations |
| topic | Grenzfläche (DE-588)4021991-4 gnd Transportprozess (DE-588)4185932-7 gnd Zeolith (DE-588)4067660-2 gnd Gas (DE-588)4019320-2 gnd |
| topic_facet | Grenzfläche Transportprozess Zeolith Gas Hochschulschrift |
| url | http://bvbr.bib-bvb.de:8991/F?func=service&doc_library=BVB01&local_base=BVB01&doc_number=027016489&sequence=000001&line_number=0001&func_code=DB_RECORDS&service_type=MEDIA |
| work_keys_str_mv | AT zimmermannnilser transportatgaszeoliteinterfacesprobedbymolecularsimulations |