Proton conduction via large-scale atomistic simulations:
Gespeichert in:
| 1. Verfasser: | |
|---|---|
| Format: | Abschlussarbeit Buch |
| Sprache: | English |
| Veröffentlicht: |
2013
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| Schlagworte: | |
| Online-Zugang: | Volltext Inhaltsverzeichnis |
| Beschreibung: | Nebentitel: Protonenleitung mittels großskaliger atomistischer Simulationen |
| Beschreibung: | 93 S. Ill., graph. Darst. |
Internformat
MARC
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| 245 | 1 | 0 | |a Proton conduction via large-scale atomistic simulations |c Christoph Wehmeyer |
| 246 | 1 | 3 | |a Protonenleitung mittels großskaliger atomistischer Simulationen |
| 264 | 1 | |c 2013 | |
| 300 | |a 93 S. |b Ill., graph. Darst. | ||
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| 500 | |a Nebentitel: Protonenleitung mittels großskaliger atomistischer Simulationen | ||
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Datensatz im Suchindex
| _version_ | 1804150719053299712 |
|---|---|
| adam_text | TABLE OF CONTENTS
1 INTRODUCTION 9
2 THEORETICAL FRAMEWORK 11
2.1 COMPUTATIONAL CHEMICAL PHYSICS 11
2.2 AN ATOMIC/MOLECULAR REPRESENTATION ON THE COMPUTER 11
2.3 MODELING INTER- AND INTRAMOLECULAR INTERACTIONS 12
2.3.1 EARLY
SEMIEMPIRIC EXPRESSIONS 12
2.3.2 CLASSICAL FORCE FIELDS 13
2.3.3 ELECTRONIC STRUCTURE CALCULATIONS 14
2.3.4 A REMARK ON SPIN TREATMENT 17
2.3.5 THE NUMERICAL APPROACH TO ELECTRONIC STRUCTURE 18
2.4 DENSITY FUNCTIONAL THEORY 18
2.4.1 KOHN-SHAM EQUATIONS 19
2.4.2 EFFECTIVE CORE POTENTIALS 20
2.4.3 THE GPW APPROACH 21
2.5 MOLECULAR DYNAMICS 24
2.5.1 STATISTICAL MECHANICS 24
2.5.2 INTEGRATION OF HAMILTON S EQUATIONS OF MOTION 25
2.5.3 VELOCITY VERLET ALGORITHM 26
2.5.4 CANONICAL ENSEMBLE 27
2.5.5 A REMARK ON AB INITIO MOLECULAR DYNAMICS 28
3 REVIEW
OF THE CONTENT OF THIS THESIS 31
3.1 STRUCTURE-PROPERTY-RELATIONSHIPS: SPECTROSCOPIC FINGERPRINTS OF
HYDROGEN
BOND NETWORKS 31
3.2 IMPROVEMENT OF HYBRID QUANTUM-CLASSICAL (QM/MM) METHODS 33
3.3 DEVELOPMENT OF A STOCHASTIC GEOMETRY OPTIMIZER 35
3.4 PROTON CONDUCTION IN FUEL CELL MEMBRANES 37
4 CONCLUSION 39
5 LITERATURE 41
A ABSTRACT/KURZZUSAMMENFASSUNG 45
ABSTRACT 45
KURZZUSAMMENFASSUNG 47
B PUBLICATIONS 49
B. 1 HYDROGEN BOND NETWORKS: STRUCTURE AND DYNAMICS VIA FIRST-PRINCIPLES
SPEC
TROSCOPY 51
B.2 ARTIFICIAL BEE COLONY OPTIMIZATION OF CAPPING POTENTIALS FOR HYBRID
QUAN
TUM MECHANICAL/MOLECULAR MECHANICAL CALCULATIONS 59
B.2 SPECIFIC QUANTUM MECHANICAL/MOLECULAR MECHANICAL CAPPING-POTENTIALS
FOR BIOMOLECULAR FUNCTIONAL GROUPS 69
7
HTTP://D-NB.INFO/1043268758
B.3 FORAGING ON THE POTENTIAL ENERGY SURFACE: A SWARM INTELLIGENCE-BASED
OP
TIMIZER FOR MOLECULAR GEOMETRY 77
B.4 WATER-FREE PROTON CONDUCTION IN HEXAKIS(P-PHOSPHONATOPHENYL)BENZENE
NANOCHANNELS 83
C ACADEMIC CURRICULUM VITAE 91
D ACKNOWLEDGEMENTS 93
8
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| any_adam_object | 1 |
| author | Wehmeyer, Christoph Sebastian 1979- |
| author_GND | (DE-588)1041564554 |
| author_facet | Wehmeyer, Christoph Sebastian 1979- |
| author_role | aut |
| author_sort | Wehmeyer, Christoph Sebastian 1979- |
| author_variant | c s w cs csw |
| building | Verbundindex |
| bvnumber | BV041259443 |
| collection | ebook |
| ctrlnum | (OCoLC)878159111 (DE-599)BVBBV041259443 |
| dewey-full | 530.138 |
| dewey-hundreds | 500 - Natural sciences and mathematics |
| dewey-ones | 530 - Physics |
| dewey-raw | 530.138 |
| dewey-search | 530.138 |
| dewey-sort | 3530.138 |
| dewey-tens | 530 - Physics |
| discipline | Physik |
| format | Thesis Book |
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| indexdate | 2024-07-10T00:43:23Z |
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| language | English |
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| physical | 93 S. Ill., graph. Darst. |
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| spelling | Wehmeyer, Christoph Sebastian 1979- Verfasser (DE-588)1041564554 aut Proton conduction via large-scale atomistic simulations Christoph Wehmeyer Protonenleitung mittels großskaliger atomistischer Simulationen 2013 93 S. Ill., graph. Darst. txt rdacontent n rdamedia nc rdacarrier Nebentitel: Protonenleitung mittels großskaliger atomistischer Simulationen Berlin, Freie Univ., Diss., 2013 (DE-588)4113937-9 Hochschulschrift gnd-content Erscheint auch als Online-Ausgabe urn:nbn:de:kobv:188-fudissthesis000000095054-2 http://www.diss.fu-berlin.de/diss/receive/FUDISS_thesis_000000095054 kostenfrei Volltext DNB Datenaustausch application/pdf http://bvbr.bib-bvb.de:8991/F?func=service&doc_library=BVB01&local_base=BVB01&doc_number=026233302&sequence=000001&line_number=0001&func_code=DB_RECORDS&service_type=MEDIA Inhaltsverzeichnis |
| spellingShingle | Wehmeyer, Christoph Sebastian 1979- Proton conduction via large-scale atomistic simulations |
| subject_GND | (DE-588)4113937-9 |
| title | Proton conduction via large-scale atomistic simulations |
| title_alt | Protonenleitung mittels großskaliger atomistischer Simulationen |
| title_auth | Proton conduction via large-scale atomistic simulations |
| title_exact_search | Proton conduction via large-scale atomistic simulations |
| title_full | Proton conduction via large-scale atomistic simulations Christoph Wehmeyer |
| title_fullStr | Proton conduction via large-scale atomistic simulations Christoph Wehmeyer |
| title_full_unstemmed | Proton conduction via large-scale atomistic simulations Christoph Wehmeyer |
| title_short | Proton conduction via large-scale atomistic simulations |
| title_sort | proton conduction via large scale atomistic simulations |
| topic_facet | Hochschulschrift |
| url | http://www.diss.fu-berlin.de/diss/receive/FUDISS_thesis_000000095054 http://bvbr.bib-bvb.de:8991/F?func=service&doc_library=BVB01&local_base=BVB01&doc_number=026233302&sequence=000001&line_number=0001&func_code=DB_RECORDS&service_type=MEDIA |
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