Predicting the crystal morphology grown from aqueous solution
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| Format: | Abschlussarbeit Buch |
| Sprache: | English |
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Aachen
Shaker
2012
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| Schriftenreihe: | Berichte aus der Verfahrenstechnik
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| Online-Zugang: | Inhaltsverzeichnis |
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| 245 | 1 | 0 | |a Predicting the crystal morphology grown from aqueous solution |c Christiane Schmidt |
| 264 | 1 | |a Aachen |b Shaker |c 2012 | |
| 300 | |a II, 118 S. |b Ill., graph. Darst. |c 21 cm, 188 g | ||
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Datensatz im Suchindex
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| adam_text | IMAGE 1
CONTENT
1. INTRODUCTION 1
2. STATE O F THE A R T 3
2.1 COMPUTATIONAL M E T H O D S 3
2.2 MORPHOLOGY PREDICTION 3
2.3 PURE MORPHOLOGY 3
2.4 PRESENCE O F ADDITIVES 5
2.5 PRESENCE O F SOLVENTS 7
2.6 S U M M A R Y 8
2.7 A I M O F W O R K 9
3. M E T H O D S A N D MATERIALS 11
3.1 M E T H O D S I I
3.1.1 COMPUTATIONAL 11
3.1.2 EXPERIMENTAL 15
3.2 MATERIALS 16
3.2.1 SOLVENT 16
3.2.2 BENZOIC A C I D 17
3.2.3 SUCCINIC A C I D 18
3.2.4 ASCORBIC A C I D 18
3.2.5 CAPROLACTAM 19
4. RESULTS 2 1
4.1 W A T E R 2 1
4.1.1 MOLECULAR OPTIMIZATION 21
4.1.2 W A T E R IN MORPHOLOGY PREDICTIONS 2 3
4.2 BCNZOIC A C I D 2 3
4.2.1 SURFACE DOCKING M E T H O D 2 4
4.2.2 LAYER DOCKING M E T H O D 2 8
4.3 SUCCINIC A C I D 31
4.3.1 SURFACE DOCKING M E T H O D 31
4.3.2 L A Y E R DOCKING M E T H O D 3 3
HTTP://D-NB.INFO/1026502489
IMAGE 2
II CONTENT
4.4 ASCORBIC ACID 3 6
4.4.1 SURFACC DOCKING M E T H O D 3 7
4.4.2 LAYER DOCKING M E T H O D 3 9
4.5 CAPROLACTAM 4 0
4.5.1 SURFACC DOCKING METHOD 4 0
4.5.2 LAYER DOCKING M E T H O D 4 3
5. DISCUSSION 4 6
5.1 WATER 4 6
5.1.1 MOLECULAR OPTIMIZATION 4 6
5.2 SURFACC DOCKING METHOD 4 6
5.2.1 WATER MODELS 4 6
5.2.2 CONSTRAINTS 4 7
5.2.3 THERMOSTATS 4 9
5.3 LAYER DOCKING METHOD 4 9
5.3.1 LIQUID SIDE 4 9
5.3.2 LIQUID A N D SOLID SIDE 51
6. CONCLUSION 5 3
7. S U M M A R Y 5 5
8. Z U S A M M E N F A S S U N G 5 6
9. LIST O F S Y M B O L S A N D ABBREVIATION 5 8
10. LITERATURE 5 9
11. A P P E N D I X A 6 6
12. APPENDIX B (USER GUIDE) 6 9
|
| any_adam_object | 1 |
| author | Schmidt, Christiane 1983- |
| author_GND | (DE-588)102756125X |
| author_facet | Schmidt, Christiane 1983- |
| author_role | aut |
| author_sort | Schmidt, Christiane 1983- |
| author_variant | c s cs |
| building | Verbundindex |
| bvnumber | BV041564461 |
| ctrlnum | (OCoLC)822259817 (DE-599)DNB1026502489 |
| dewey-full | 660.2842980113 |
| dewey-hundreds | 600 - Technology (Applied sciences) |
| dewey-ones | 660 - Chemical engineering |
| dewey-raw | 660.2842980113 |
| dewey-search | 660.2842980113 |
| dewey-sort | 3660.2842980113 |
| dewey-tens | 660 - Chemical engineering |
| discipline | Chemie / Pharmazie |
| format | Thesis Book |
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| genre_facet | Hochschulschrift |
| id | DE-604.BV041564461 |
| illustrated | Illustrated |
| indexdate | 2024-12-24T03:59:22Z |
| institution | BVB |
| isbn | 9783844014082 |
| language | English |
| oai_aleph_id | oai:aleph.bib-bvb.de:BVB01-027009998 |
| oclc_num | 822259817 |
| open_access_boolean | |
| owner | DE-83 |
| owner_facet | DE-83 |
| physical | II, 118 S. Ill., graph. Darst. 21 cm, 188 g |
| publishDate | 2012 |
| publishDateSearch | 2012 |
| publishDateSort | 2012 |
| publisher | Shaker |
| record_format | marc |
| series2 | Berichte aus der Verfahrenstechnik |
| spellingShingle | Schmidt, Christiane 1983- Predicting the crystal morphology grown from aqueous solution Kristallmorphologie (DE-588)4320175-1 gnd Prognose (DE-588)4047390-9 gnd Lösungskristallisation (DE-588)4310386-8 gnd Molekulardynamik (DE-588)4170370-4 gnd Kristallwachstum (DE-588)4123579-4 gnd |
| subject_GND | (DE-588)4320175-1 (DE-588)4047390-9 (DE-588)4310386-8 (DE-588)4170370-4 (DE-588)4123579-4 (DE-588)4113937-9 |
| title | Predicting the crystal morphology grown from aqueous solution |
| title_auth | Predicting the crystal morphology grown from aqueous solution |
| title_exact_search | Predicting the crystal morphology grown from aqueous solution |
| title_full | Predicting the crystal morphology grown from aqueous solution Christiane Schmidt |
| title_fullStr | Predicting the crystal morphology grown from aqueous solution Christiane Schmidt |
| title_full_unstemmed | Predicting the crystal morphology grown from aqueous solution Christiane Schmidt |
| title_short | Predicting the crystal morphology grown from aqueous solution |
| title_sort | predicting the crystal morphology grown from aqueous solution |
| topic | Kristallmorphologie (DE-588)4320175-1 gnd Prognose (DE-588)4047390-9 gnd Lösungskristallisation (DE-588)4310386-8 gnd Molekulardynamik (DE-588)4170370-4 gnd Kristallwachstum (DE-588)4123579-4 gnd |
| topic_facet | Kristallmorphologie Prognose Lösungskristallisation Molekulardynamik Kristallwachstum Hochschulschrift |
| url | http://bvbr.bib-bvb.de:8991/F?func=service&doc_library=BVB01&local_base=BVB01&doc_number=027009998&sequence=000001&line_number=0001&func_code=DB_RECORDS&service_type=MEDIA |
| work_keys_str_mv | AT schmidtchristiane predictingthecrystalmorphologygrownfromaqueoussolution |