Surrogate modeling of phase equilibrium calculations using adaptive sampling:
Saved in:
| Main Author: | |
|---|---|
| Format: | Book |
| Language: | English |
| Published: |
Düren
Shaker Verlag
2022
|
| Series: | Schriftenreihe des Lehrstuhls für Systemdynamik und Prozessführung
Band 1/2022 |
| Subjects: | |
| Online Access: | Inhaltsverzeichnis |
| Physical Description: | xxv, 169 Seiten Illustrationen, Diagramme |
| ISBN: | 9783844084863 384408486X |
Staff View
MARC
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| 245 | 1 | 0 | |a Surrogate modeling of phase equilibrium calculations using adaptive sampling |c Corina Nentwich |
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Record in the Search Index
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|---|---|
| adam_text | CONTENTS
1.
INTRODUCTION
1
1.
THEORETICAL
FOUNDATIONS
5
2.
PHASE
EQUILIBRIUM
MODELING
7
2.1.
MODELING
OF
THE
FUGACITY
.....................................................................................
8
2.1.1.
MODELING
THE
FUGACITY
VIA
THE
FUGACITY
COEFFICIENT
..............................
8
2.1.2.
MODELING
THE
FUGACITY
VIA
THE
ACTIVITY
COEFFICIENT
..............................
10
2.1.3.
PC-SAFT
.....................................................................................................
12
2.2.
TWO-PHASE
FLASH
CALCULATIONS
..................................................................................
14
3.
SURROGATE
MODELING
17
3.1.
SURROGATE
MODELS
.....................................................................................................
17
3.1.1.
LINEAR
REGRESSION
MODELS
........................................................................
18
3.1.2.
KRIGING
........................................................................................................
18
3.1.3.
ARTIFICIAL
NEURAL
NETWORKS
(ANN)
.........................................................
20
3.1.4.
SUPPORT
VECTOR
MACHINES
(SVM)
............................................................
23
3.2.
SAMPLING
.................................................................................................................
25
3.2.1.
ONE-SHOT
DESIGNS
........................................................................................
26
3.2.2.
SEQUENTIAL
DESIGNS
.....................................................................................
28
3.2.3.
MIXED
ADAPTIVE
SEQUENTIAL
DESIGN
............................................................
29
3.3.
VALIDATION
.................................................................................................................
30
3.3.1.
ASSESSMENT
OF
THE
SURROGATE
MODEL
QUALITY
.............................................
30
3.3.2.
SAMPLE
DISTRIBUTION
METRIC
.....................................................................
32
4.
LITERATURE
REVIEW
33
4.1.
SURROGATE
MODELING
IN
CHEMICAL
ENGINEERING
.......................................................
33
4.2.
SURROGATE
MODELING
FOR
THERMODYNAMIC
COMPUTATIONS
.....................................
35
XII
CONTENTS
II.
SURROGATE
MODELING
OF
PHASE
EQUILIBRIA
39
5.
SURROGATE
MODELING
METHODS
FOR
PHASE
EQUILIBRIA
41
5.1.
INDIRECT
SURROGATE
MODELING
METHOD
...................................................................
41
5.2.
DIRECT
SURROGATE
MODELING
METHOD
......................................................................
41
6.
ADAPTIVE
SAMPLING
45
6.1.
EXPLORATION
...............................................................................................................
45
6.2.
EXPLOITATION
...............................................................................................................
45
6.2.1.
PREDICTION
VARIANCE
......................................................................................
46
6.2.2.
CANDIDATE
SELECTION
...................................................................................
47
6.3.
COMBINATION
OF
EXPLORATION
AND
EXPLOITATION
......................................................
49
III.
CASE
STUDIES
AND
RESULTS
51
7.
CASE
STUDIES
53
7.1.
HYDROFORMYLATION
OF
1-DODECENE
............................................................................
53
7.2.
TRANSESTERIFICATION
OF
DIMETHYL
CARBONATE
...........................................................
55
8.
SURROGATE
MODELING
USING
THE
INDIRECT
METHOD
57
8.1.
HYDROFORMYLATION
OF
1-DODECENE
............................................................................
57
8.1.1.
LLE
...............................................................................................................
57
8.1.2.
GLE
...............................................................................................................
75
8.2.
TRANSESTERIFICATION
OF
DIMETHYL
CARBONATE
(VLE)
..............................................
78
8.3.
SUMMARY
AND
DISCUSSION
.........................................................................................
85
9.
SURROGATE
MODELING
USING
THE
DIRECT
METHOD
89
9.1.
HYDROFORMYLATION
OF
1-DODECENE
............................................................................
89
9.1.1.
LLE
...............................................................................................................
89
9.1.2.
GLE
.............................................................................................................
101
9.2.
TRANSESTERIFICATION
OF
DIMETHYL
CARBONATE
(VLE)
.............................................
104
9.3.
SUMMARY
AND
DISCUSSION
.......................................................................................
108
IV.
APPLICATION
OF
SURROGATE
MODELS
IN
SIMULATION
AND
OPTI
MIZATION
111
10.
SIMULATION
AND
OPTIMIZATION
OF
THE
HYDROFORMYLATION
PROCESS
113
10.1.
MODEL
QUALITY
COMPARISON
FOR
THE
TWO
SURROGATE
MODELING
METHODS
.
.
.
.113
10.2.
APPLICATION
OF
THE
SURROGATE
MODELS
IN
PROCESS
SIMULATION
...........................
118
10.3.
APPLICATION
OF
THE
SURROGATE
MODELS
IN
PROCESS
OPTIMIZATION
........................
122
CONTENTS
XIII
10.4.
SUMMARY
AND
DISCUSSION
..................................................................................
127
11.
CONCLUSION
AND
OUTLOOK
129
11.1.
CONCLUSION
...........................................................................................................
129
11.2.
OUTLOOK
.................................................................................................................
131
V.
APPENDIX
133
A.
MODEL
PARAMETERS
AND
SAMPLING
RANGES
135
B.
OTHER
RESULTS
FOR
THE
INDIRECT
METHOD
143
C.
OTHER
RESULTS
FOR
THE
DIRECT
METHOD
147
BIBLIOGRAPHY
158
|
| adam_txt |
CONTENTS
1.
INTRODUCTION
1
1.
THEORETICAL
FOUNDATIONS
5
2.
PHASE
EQUILIBRIUM
MODELING
7
2.1.
MODELING
OF
THE
FUGACITY
.
8
2.1.1.
MODELING
THE
FUGACITY
VIA
THE
FUGACITY
COEFFICIENT
.
8
2.1.2.
MODELING
THE
FUGACITY
VIA
THE
ACTIVITY
COEFFICIENT
.
10
2.1.3.
PC-SAFT
.
12
2.2.
TWO-PHASE
FLASH
CALCULATIONS
.
14
3.
SURROGATE
MODELING
17
3.1.
SURROGATE
MODELS
.
17
3.1.1.
LINEAR
REGRESSION
MODELS
.
18
3.1.2.
KRIGING
.
18
3.1.3.
ARTIFICIAL
NEURAL
NETWORKS
(ANN)
.
20
3.1.4.
SUPPORT
VECTOR
MACHINES
(SVM)
.
23
3.2.
SAMPLING
.
25
3.2.1.
ONE-SHOT
DESIGNS
.
26
3.2.2.
SEQUENTIAL
DESIGNS
.
28
3.2.3.
MIXED
ADAPTIVE
SEQUENTIAL
DESIGN
.
29
3.3.
VALIDATION
.
30
3.3.1.
ASSESSMENT
OF
THE
SURROGATE
MODEL
QUALITY
.
30
3.3.2.
SAMPLE
DISTRIBUTION
METRIC
.
32
4.
LITERATURE
REVIEW
33
4.1.
SURROGATE
MODELING
IN
CHEMICAL
ENGINEERING
.
33
4.2.
SURROGATE
MODELING
FOR
THERMODYNAMIC
COMPUTATIONS
.
35
XII
CONTENTS
II.
SURROGATE
MODELING
OF
PHASE
EQUILIBRIA
39
5.
SURROGATE
MODELING
METHODS
FOR
PHASE
EQUILIBRIA
41
5.1.
INDIRECT
SURROGATE
MODELING
METHOD
.
41
5.2.
DIRECT
SURROGATE
MODELING
METHOD
.
41
6.
ADAPTIVE
SAMPLING
45
6.1.
EXPLORATION
.
45
6.2.
EXPLOITATION
.
45
6.2.1.
PREDICTION
VARIANCE
.
46
6.2.2.
CANDIDATE
SELECTION
.
47
6.3.
COMBINATION
OF
EXPLORATION
AND
EXPLOITATION
.
49
III.
CASE
STUDIES
AND
RESULTS
51
7.
CASE
STUDIES
53
7.1.
HYDROFORMYLATION
OF
1-DODECENE
.
53
7.2.
TRANSESTERIFICATION
OF
DIMETHYL
CARBONATE
.
55
8.
SURROGATE
MODELING
USING
THE
INDIRECT
METHOD
57
8.1.
HYDROFORMYLATION
OF
1-DODECENE
.
57
8.1.1.
LLE
.
57
8.1.2.
GLE
.
75
8.2.
TRANSESTERIFICATION
OF
DIMETHYL
CARBONATE
(VLE)
.
78
8.3.
SUMMARY
AND
DISCUSSION
.
85
9.
SURROGATE
MODELING
USING
THE
DIRECT
METHOD
89
9.1.
HYDROFORMYLATION
OF
1-DODECENE
.
89
9.1.1.
LLE
.
89
9.1.2.
GLE
.
101
9.2.
TRANSESTERIFICATION
OF
DIMETHYL
CARBONATE
(VLE)
.
104
9.3.
SUMMARY
AND
DISCUSSION
.
108
IV.
APPLICATION
OF
SURROGATE
MODELS
IN
SIMULATION
AND
OPTI
MIZATION
111
10.
SIMULATION
AND
OPTIMIZATION
OF
THE
HYDROFORMYLATION
PROCESS
113
10.1.
MODEL
QUALITY
COMPARISON
FOR
THE
TWO
SURROGATE
MODELING
METHODS
.
.
.
.113
10.2.
APPLICATION
OF
THE
SURROGATE
MODELS
IN
PROCESS
SIMULATION
.
118
10.3.
APPLICATION
OF
THE
SURROGATE
MODELS
IN
PROCESS
OPTIMIZATION
.
122
CONTENTS
XIII
10.4.
SUMMARY
AND
DISCUSSION
.
127
11.
CONCLUSION
AND
OUTLOOK
129
11.1.
CONCLUSION
.
129
11.2.
OUTLOOK
.
131
V.
APPENDIX
133
A.
MODEL
PARAMETERS
AND
SAMPLING
RANGES
135
B.
OTHER
RESULTS
FOR
THE
INDIRECT
METHOD
143
C.
OTHER
RESULTS
FOR
THE
DIRECT
METHOD
147
BIBLIOGRAPHY
158 |
| any_adam_object | 1 |
| any_adam_object_boolean | 1 |
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| author_role | aut |
| author_sort | Nentwich, Corina 1989- |
| author_variant | c n cn |
| building | Verbundindex |
| bvnumber | BV048215607 |
| ctrlnum | (OCoLC)1355300983 (DE-599)DNB1251970656 |
| format | Book |
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| genre | (DE-588)4113937-9 Hochschulschrift gnd-content |
| genre_facet | Hochschulschrift |
| id | DE-604.BV048215607 |
| illustrated | Illustrated |
| index_date | 2024-07-03T19:49:42Z |
| indexdate | 2024-07-10T09:32:15Z |
| institution | BVB |
| institution_GND | (DE-588)1064118135 |
| isbn | 9783844084863 384408486X |
| language | English |
| oai_aleph_id | oai:aleph.bib-bvb.de:BVB01-033596396 |
| oclc_num | 1355300983 |
| open_access_boolean | |
| owner | DE-83 |
| owner_facet | DE-83 |
| physical | xxv, 169 Seiten Illustrationen, Diagramme |
| publishDate | 2022 |
| publishDateSearch | 2022 |
| publishDateSort | 2022 |
| publisher | Shaker Verlag |
| record_format | marc |
| series | Schriftenreihe des Lehrstuhls für Systemdynamik und Prozessführung |
| series2 | Schriftenreihe des Lehrstuhls für Systemdynamik und Prozessführung |
| spelling | Nentwich, Corina 1989- Verfasser (DE-588)1193499127 aut Surrogate modeling of phase equilibrium calculations using adaptive sampling Corina Nentwich Düren Shaker Verlag 2022 xxv, 169 Seiten Illustrationen, Diagramme txt rdacontent n rdamedia nc rdacarrier Schriftenreihe des Lehrstuhls für Systemdynamik und Prozessführung Band 1/2022 Phasengleichgewicht (DE-588)4132145-5 gnd rswk-swf Zustandsgleichung (DE-588)4068158-0 gnd rswk-swf Prozessmodell (DE-588)4237203-3 gnd rswk-swf Hydroformylierung (DE-588)4160908-6 gnd rswk-swf Prozesssimulation (DE-588)4176077-3 gnd rswk-swf Dodecene (DE-588)4150363-6 gnd rswk-swf (DE-588)4113937-9 Hochschulschrift gnd-content Prozesssimulation (DE-588)4176077-3 s Phasengleichgewicht (DE-588)4132145-5 s DE-604 Zustandsgleichung (DE-588)4068158-0 s Prozessmodell (DE-588)4237203-3 s Dodecene (DE-588)4150363-6 s Hydroformylierung (DE-588)4160908-6 s Shaker Verlag (DE-588)1064118135 pbl Dortmund (DE-588)4012814-3 gnd uvp Schriftenreihe des Lehrstuhls für Systemdynamik und Prozessführung Band 1/2022 (DE-604)BV035738045 2022,1 DNB Datenaustausch application/pdf http://bvbr.bib-bvb.de:8991/F?func=service&doc_library=BVB01&local_base=BVB01&doc_number=033596396&sequence=000001&line_number=0001&func_code=DB_RECORDS&service_type=MEDIA Inhaltsverzeichnis |
| spellingShingle | Nentwich, Corina 1989- Surrogate modeling of phase equilibrium calculations using adaptive sampling Schriftenreihe des Lehrstuhls für Systemdynamik und Prozessführung Phasengleichgewicht (DE-588)4132145-5 gnd Zustandsgleichung (DE-588)4068158-0 gnd Prozessmodell (DE-588)4237203-3 gnd Hydroformylierung (DE-588)4160908-6 gnd Prozesssimulation (DE-588)4176077-3 gnd Dodecene (DE-588)4150363-6 gnd |
| subject_GND | (DE-588)4132145-5 (DE-588)4068158-0 (DE-588)4237203-3 (DE-588)4160908-6 (DE-588)4176077-3 (DE-588)4150363-6 (DE-588)4113937-9 |
| title | Surrogate modeling of phase equilibrium calculations using adaptive sampling |
| title_auth | Surrogate modeling of phase equilibrium calculations using adaptive sampling |
| title_exact_search | Surrogate modeling of phase equilibrium calculations using adaptive sampling |
| title_exact_search_txtP | Surrogate modeling of phase equilibrium calculations using adaptive sampling |
| title_full | Surrogate modeling of phase equilibrium calculations using adaptive sampling Corina Nentwich |
| title_fullStr | Surrogate modeling of phase equilibrium calculations using adaptive sampling Corina Nentwich |
| title_full_unstemmed | Surrogate modeling of phase equilibrium calculations using adaptive sampling Corina Nentwich |
| title_short | Surrogate modeling of phase equilibrium calculations using adaptive sampling |
| title_sort | surrogate modeling of phase equilibrium calculations using adaptive sampling |
| topic | Phasengleichgewicht (DE-588)4132145-5 gnd Zustandsgleichung (DE-588)4068158-0 gnd Prozessmodell (DE-588)4237203-3 gnd Hydroformylierung (DE-588)4160908-6 gnd Prozesssimulation (DE-588)4176077-3 gnd Dodecene (DE-588)4150363-6 gnd |
| topic_facet | Phasengleichgewicht Zustandsgleichung Prozessmodell Hydroformylierung Prozesssimulation Dodecene Hochschulschrift |
| url | http://bvbr.bib-bvb.de:8991/F?func=service&doc_library=BVB01&local_base=BVB01&doc_number=033596396&sequence=000001&line_number=0001&func_code=DB_RECORDS&service_type=MEDIA |
| volume_link | (DE-604)BV035738045 |
| work_keys_str_mv | AT nentwichcorina surrogatemodelingofphaseequilibriumcalculationsusingadaptivesampling AT shakerverlag surrogatemodelingofphaseequilibriumcalculationsusingadaptivesampling |