Molecular simulation of technically relevant molecules in nanoporous materials - carbon nanotubes and zeolites:
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| Main Author: | |
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| Format: | Book |
| Language: | English |
| Published: |
2007
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| Subjects: | |
| Online Access: | Inhaltsverzeichnis |
| Item Description: | Hamburg, Techn. Univ., Diss., 2007 |
| Physical Description: | VIII, 230 S. graph. Darst. |
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| adam_text | MOLECULAR SIMULATION OF TECHNICALLY RELEVANT MOLECULES IN NANOPOROUS
MATERIALS - CARBON NANOTUBES AND ZEOLITES VORN PROMOTIONSAUSSCHUSS DER
TECHNISCHEN UNIVERSITAET HAMBURG-HARBURG ZUR ERLANGUNG DES AKADEMISCHEN
GRADES DOKTOR-INGENIEUR (DR.-ING.) GENEHMIGTE DISSERTATION VON SVEN
JAKOBTORWEIHEN AUS R HEDA-WIEDENBRUECK 2007 CONTENTS PREFACE IX I BASICS
1 1 INTRODUCTION 3 1.1 MOTIVATION 3 1.2 OUTLINE 5 2 THEORET ICAL
BACKGROUND 9 2.1 INTRODUCTION 9 2.2 STATISTICAL THERMODYNAMICS 12 2.3
MONTE CARLO SINIULATIONS 15 2.4 MOLECULAR DYNAMICS 21 2.4.1 CLASSICAL
MECHANICS 21 2.4.2 IIITEGRATING THE EQUATIONS OF MOTION 23 2.4.3 FORCE
CALCULATION 28 2.4.4 THERMOSTATS 35 2.5 ADSORPTION 41 2.6 DIFFUSION 44
2.7 CARBON NANOTUBES 48 2.8 ZEOLITES 52 II CARBON NANOTUBES 55 3 A NOVEL
ALGORITHM TO MODEL THE INFLUENCE OF HOST LATTICE FLEXIBILITY IN
MOLECULAR DYNAMICS SINIULATIONS: UNDERSTAND- VI CONTENTS ING THE LOADING
DEPENDENCE OF SELF-DIFFUSION IN CARBON NAN- OTUBES 57 3.1 INTRODUCTION
58 3.2 THE MODEL 60 3.2.1 CARBON NANOTUBES 60 3.2.2 FLEXIBLE CARBON
NANOTUBES 60 3.2.3 FLUID-CARBON AND FLUID-FLUID INTERACTIONS 61 3.3
COMPUTATIONAL DETAILS 61 3.4 THE EFFEET OF FLEXIBILITY ON DIFFUSION 64
3.4.1 FLEXIBILITY INFLUENCE ON SELF-DIFFUSION 64 3.4.2 THEORETICAL
ASPECTS 65 3.4.3 THE LOWE-ANDERSEN THERMOSTAT FOR INTERFACE-FLUID COL-
LISIONS 67 3.5 FLUID-SOLID THERMAL DIFFUSE SCATTERING ALGORITHM 80 3.6
SELF-DIFFUSION IN SINGLE WALLED CARBON NANOTUBES 83 3.7 SUMMARY 80 4
TEMPERATURE AND SIZE EFFECTS ON DIFFUSION IN CARBON NAN- OTUBES 89 4.1
INTRODUCTION 90 4.2 METHODS 91 4.3 RESULTS AND DISCUSSION 94 4.4 SUMMARY
100 5 DIFFUSION OF CHAIN MOLECULES AND MIXTURES IN CARBON NAN- OTUBES:
THE EFFECT OF HOST LATTICE FLEXIBILITY AND THEORY OF DIFFUSION IN THE
KNUDSEN REGIME 103 5.1 INTRODUCTION 104 5.2 METHODS 105 5.2.1 THE
LOWE-ANDERSEN THERMOSTAT FOR INTERFACE-FLUID COL- LISIONS 106 5.2.2
FORCE FIELDS 109 5.2.3 COMPUTATIONAL DETAILS 110 5.3 THE EFFEET OF
FLEXIBILITY ON DIFFUSION OF CHAIN MOLECULES 111 5.4 DIFFUSION OF
MIXTURES IN SINGLE-WALLED CARBON NANOTUBES . . . . 116 5.5 THEORY OF
DIFFUSION IN THE KNUDSEN REGIME 118 5.6 DISCUSSION 124 CONTENTS VII III
ZEOLITES 127 6 MOLECULAR SIMULATION OFALKENE ADSORPTION IN ZEOLITES:
NOVEL FORCE FIELD PARAMETERS FOR THE ALKENE-ZEOLITE INTERACTION 129 6.1
INTRODUCTION 130 6.2 SIMULATION DETAILS 132 0.3 FORCE FIELDS 133 6.3.1
HYDROCARBON-HYDROCARBON INTERACTION 134 6.3.2 ALKANE-SILICALITE-1
INTERACTION 135 6.3.3 ALKENE-SILICALITE-1 INTERACTION 136 6.4 ADSORPTION
IN SILICALITE-1 141 6.4.1 ISOSTERIC HEAT OF ADSORPTION 142 6.4.2 PURE
CORAPONENT ADSORPTION ISOTHERMS 143 6.4.3 BINARY MIXTURE ADSORPTION
ISOTHERMS 152 6.5 PURE COMPONENT ADSORPTION ISOTHERMS IN VARIOUS
ALL-SILIEA ZE- OLITES 158 6.6 CONCLUSIONS 163 7 COMBINING REACTIVE AND
CONFIGURATIONAL-BIAS MONTE CARLO - CONFLNEMENT INFLUENCE ON THE PROPENE
METATHESIS REACTION SYSTEM IN VARIOUS ZEOLITES 165 7.1 INTRODUCTION 166
7.2 METHODS 167 7.2.1 CONFIGURATIONAL-BIAS MONTE CARLO 167 7.2.2
REACTIVE MONTE CARLO 169 7.2.3 RXMC IN COMBINATION WITH CBMC 171 7.2.4
CHEMICAL POTENTIAL AND CHCMICAL EQUILIBRIUM 174 7.2.5 MONTE CARLO
SIMULATIONS WITH THE CBMC APPROACH . . 175 7.3 SIMULATION DETAILS 178
7.4 RESULTS 180 7.5 SUMMARY 184 8 INFLUENCE OF THE HOST LATTICE
FLEXIBILITY ON DIFFUSION IN ZEO- LITES: APPLICABILITY OF THE NOVEL
THERMOSTAT 185 8.1 INTRODUCTION 186 8.2 COMPUTATIONAL DETAILS 186 VIII
CONTENTS 8.3 EFFECT OF HOST LATTICE FLEXIBILITY 188 8.4 APPLICABILITY OF
THE LA-IFC THERMOSTAT TO MODEL THE FLEXIBILITY EFFECT OF ZEOLITES 191
8.5 CONCLUSIONS 193 IV EPILOGUE 195 9 SUMMARY 197 APPENDIX 203 A
MOLSIM-O-MATIC - A MOLECULAR SIMULATION PROGRAM 203 BIBLIOGRAPHY 207
PUBLISHED WORK 227 CONFERENCE CONTRIBUTIONS 229 LEBENSLAUF 231
|
| adam_txt |
MOLECULAR SIMULATION OF TECHNICALLY RELEVANT MOLECULES IN NANOPOROUS
MATERIALS - CARBON NANOTUBES AND ZEOLITES VORN PROMOTIONSAUSSCHUSS DER
TECHNISCHEN UNIVERSITAET HAMBURG-HARBURG ZUR ERLANGUNG DES AKADEMISCHEN
GRADES DOKTOR-INGENIEUR (DR.-ING.) GENEHMIGTE DISSERTATION VON SVEN
JAKOBTORWEIHEN AUS R HEDA-WIEDENBRUECK 2007 CONTENTS PREFACE IX I BASICS
1 1 INTRODUCTION 3 1.1 MOTIVATION 3 1.2 OUTLINE 5 2 THEORET ICAL
BACKGROUND 9 2.1 INTRODUCTION 9 2.2 STATISTICAL THERMODYNAMICS 12 2.3
MONTE CARLO SINIULATIONS 15 2.4 MOLECULAR DYNAMICS 21 2.4.1 CLASSICAL
MECHANICS 21 2.4.2 IIITEGRATING THE EQUATIONS OF MOTION 23 2.4.3 FORCE
CALCULATION 28 2.4.4 THERMOSTATS 35 2.5 ADSORPTION 41 2.6 DIFFUSION 44
2.7 CARBON NANOTUBES 48 2.8 ZEOLITES 52 II CARBON NANOTUBES 55 3 A NOVEL
ALGORITHM TO MODEL THE INFLUENCE OF HOST LATTICE FLEXIBILITY IN
MOLECULAR DYNAMICS SINIULATIONS: UNDERSTAND- VI CONTENTS ING THE LOADING
DEPENDENCE OF SELF-DIFFUSION IN CARBON NAN- OTUBES 57 3.1 INTRODUCTION
58 3.2 THE MODEL 60 3.2.1 CARBON NANOTUBES 60 3.2.2 FLEXIBLE CARBON
NANOTUBES 60 3.2.3 FLUID-CARBON AND FLUID-FLUID INTERACTIONS 61 3.3
COMPUTATIONAL DETAILS 61 3.4 THE EFFEET OF FLEXIBILITY ON DIFFUSION 64
3.4.1 FLEXIBILITY INFLUENCE ON SELF-DIFFUSION 64 3.4.2 THEORETICAL
ASPECTS 65 3.4.3 THE LOWE-ANDERSEN THERMOSTAT FOR INTERFACE-FLUID COL-
LISIONS 67 3.5 FLUID-SOLID THERMAL DIFFUSE SCATTERING ALGORITHM 80 3.6
SELF-DIFFUSION IN SINGLE WALLED CARBON NANOTUBES 83 3.7 SUMMARY 80 4
TEMPERATURE AND SIZE EFFECTS ON DIFFUSION IN CARBON NAN- OTUBES 89 4.1
INTRODUCTION 90 4.2 METHODS 91 4.3 RESULTS AND DISCUSSION 94 4.4 SUMMARY
100 5 DIFFUSION OF CHAIN MOLECULES AND MIXTURES IN CARBON NAN- OTUBES:
THE EFFECT OF HOST LATTICE FLEXIBILITY AND THEORY OF DIFFUSION IN THE
KNUDSEN REGIME 103 5.1 INTRODUCTION 104 5.2 METHODS 105 5.2.1 THE
LOWE-ANDERSEN THERMOSTAT FOR INTERFACE-FLUID COL- LISIONS 106 5.2.2
FORCE FIELDS 109 5.2.3 COMPUTATIONAL DETAILS 110 5.3 THE EFFEET OF
FLEXIBILITY ON DIFFUSION OF CHAIN MOLECULES 111 5.4 DIFFUSION OF
MIXTURES IN SINGLE-WALLED CARBON NANOTUBES . . . . 116 5.5 THEORY OF
DIFFUSION IN THE KNUDSEN REGIME 118 5.6 DISCUSSION 124 CONTENTS VII III
ZEOLITES 127 6 MOLECULAR SIMULATION OFALKENE ADSORPTION IN ZEOLITES:
NOVEL FORCE FIELD PARAMETERS FOR THE ALKENE-ZEOLITE INTERACTION 129 6.1
INTRODUCTION 130 6.2 SIMULATION DETAILS 132 0.3 FORCE FIELDS 133 6.3.1
HYDROCARBON-HYDROCARBON INTERACTION 134 6.3.2 ALKANE-SILICALITE-1
INTERACTION 135 6.3.3 ALKENE-SILICALITE-1 INTERACTION 136 6.4 ADSORPTION
IN SILICALITE-1 141 6.4.1 ISOSTERIC HEAT OF ADSORPTION 142 6.4.2 PURE
CORAPONENT ADSORPTION ISOTHERMS 143 6.4.3 BINARY MIXTURE ADSORPTION
ISOTHERMS 152 6.5 PURE COMPONENT ADSORPTION ISOTHERMS IN VARIOUS
ALL-SILIEA ZE- OLITES 158 6.6 CONCLUSIONS 163 7 COMBINING REACTIVE AND
CONFIGURATIONAL-BIAS MONTE CARLO - CONFLNEMENT INFLUENCE ON THE PROPENE
METATHESIS REACTION SYSTEM IN VARIOUS ZEOLITES 165 7.1 INTRODUCTION 166
7.2 METHODS 167 7.2.1 CONFIGURATIONAL-BIAS MONTE CARLO 167 7.2.2
REACTIVE MONTE CARLO 169 7.2.3 RXMC IN COMBINATION WITH CBMC 171 7.2.4
CHEMICAL POTENTIAL AND CHCMICAL EQUILIBRIUM 174 7.2.5 MONTE CARLO
SIMULATIONS WITH THE CBMC APPROACH . . 175 7.3 SIMULATION DETAILS 178
7.4 RESULTS 180 7.5 SUMMARY 184 8 INFLUENCE OF THE HOST LATTICE
FLEXIBILITY ON DIFFUSION IN ZEO- LITES: APPLICABILITY OF THE NOVEL
THERMOSTAT 185 8.1 INTRODUCTION 186 8.2 COMPUTATIONAL DETAILS 186 VIII
CONTENTS 8.3 EFFECT OF HOST LATTICE FLEXIBILITY 188 8.4 APPLICABILITY OF
THE LA-IFC THERMOSTAT TO MODEL THE FLEXIBILITY EFFECT OF ZEOLITES 191
8.5 CONCLUSIONS 193 IV EPILOGUE 195 9 SUMMARY 197 APPENDIX 203 A
MOLSIM-O-MATIC - A MOLECULAR SIMULATION PROGRAM 203 BIBLIOGRAPHY 207
PUBLISHED WORK 227 CONFERENCE CONTRIBUTIONS 229 LEBENSLAUF 231 |
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| index_date | 2024-07-02T19:48:19Z |
| indexdate | 2024-07-09T21:11:16Z |
| institution | BVB |
| language | English |
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| physical | VIII, 230 S. graph. Darst. |
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| spelling | Jakobtorweihen, Sven 1973- Verfasser (DE-588)133811190 aut Molecular simulation of technically relevant molecules in nanoporous materials - carbon nanotubes and zeolites von Sven Jakobtorweihen 2007 VIII, 230 S. graph. Darst. txt rdacontent n rdamedia nc rdacarrier Hamburg, Techn. Univ., Diss., 2007 Zeolith (DE-588)4067660-2 gnd rswk-swf Diffusionsmodell (DE-588)4149819-7 gnd rswk-swf Kohlenstoff-Nanoröhre (DE-588)4581365-6 gnd rswk-swf Nanoporöser Stoff (DE-588)4800345-1 gnd rswk-swf (DE-588)4113937-9 Hochschulschrift gnd-content Nanoporöser Stoff (DE-588)4800345-1 s Diffusionsmodell (DE-588)4149819-7 s DE-604 Kohlenstoff-Nanoröhre (DE-588)4581365-6 s Zeolith (DE-588)4067660-2 s GBV Datenaustausch application/pdf http://bvbr.bib-bvb.de:8991/F?func=service&doc_library=BVB01&local_base=BVB01&doc_number=016313627&sequence=000001&line_number=0001&func_code=DB_RECORDS&service_type=MEDIA Inhaltsverzeichnis |
| spellingShingle | Jakobtorweihen, Sven 1973- Molecular simulation of technically relevant molecules in nanoporous materials - carbon nanotubes and zeolites Zeolith (DE-588)4067660-2 gnd Diffusionsmodell (DE-588)4149819-7 gnd Kohlenstoff-Nanoröhre (DE-588)4581365-6 gnd Nanoporöser Stoff (DE-588)4800345-1 gnd |
| subject_GND | (DE-588)4067660-2 (DE-588)4149819-7 (DE-588)4581365-6 (DE-588)4800345-1 (DE-588)4113937-9 |
| title | Molecular simulation of technically relevant molecules in nanoporous materials - carbon nanotubes and zeolites |
| title_auth | Molecular simulation of technically relevant molecules in nanoporous materials - carbon nanotubes and zeolites |
| title_exact_search | Molecular simulation of technically relevant molecules in nanoporous materials - carbon nanotubes and zeolites |
| title_exact_search_txtP | Molecular simulation of technically relevant molecules in nanoporous materials - carbon nanotubes and zeolites |
| title_full | Molecular simulation of technically relevant molecules in nanoporous materials - carbon nanotubes and zeolites von Sven Jakobtorweihen |
| title_fullStr | Molecular simulation of technically relevant molecules in nanoporous materials - carbon nanotubes and zeolites von Sven Jakobtorweihen |
| title_full_unstemmed | Molecular simulation of technically relevant molecules in nanoporous materials - carbon nanotubes and zeolites von Sven Jakobtorweihen |
| title_short | Molecular simulation of technically relevant molecules in nanoporous materials - carbon nanotubes and zeolites |
| title_sort | molecular simulation of technically relevant molecules in nanoporous materials carbon nanotubes and zeolites |
| topic | Zeolith (DE-588)4067660-2 gnd Diffusionsmodell (DE-588)4149819-7 gnd Kohlenstoff-Nanoröhre (DE-588)4581365-6 gnd Nanoporöser Stoff (DE-588)4800345-1 gnd |
| topic_facet | Zeolith Diffusionsmodell Kohlenstoff-Nanoröhre Nanoporöser Stoff Hochschulschrift |
| url | http://bvbr.bib-bvb.de:8991/F?func=service&doc_library=BVB01&local_base=BVB01&doc_number=016313627&sequence=000001&line_number=0001&func_code=DB_RECORDS&service_type=MEDIA |
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