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Merge pull request #34 from ipqa-research/dortmund
Dortmund
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‎README.md‎

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@@ -31,6 +31,7 @@ You can try `ugropy` without installing it by clicking on the Colab badge.
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## Gibbs / EoS models
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- Classic liquid-vapor UNIFAC
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- Predictive Soave-Redlich-Kwong (PSRK)
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- Dortmund (modified UNIFAC)
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## Property estimators
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- Joback
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- [Clapeyron.jl](https://github.com/ClapeyronThermo/Clapeyron.jl)
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- [Thermo](https://github.com/CalebBell/thermo)
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- [yaeos (Fortran)](https://github.com/ipqa-research/yaeos)
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# Example of use
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print(hexane.unifac.subgroups)
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print(hexane.psrk.subgroups)
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print(hexane.dortmund.subgroups)
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print(hexane.joback.subgroups)
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print(hexane.agani.primary.subgroups)
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```
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{'CH3': 2, 'CH2': 4}
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{'CH3': 2, 'CH2': 4}
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{'CH3': 2, 'CH2': 4}
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{'-CH3': 2, '-CH2-': 4}
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print(propanol.unifac.subgroups)
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print(propanol.psrk.subgroups)
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print(propanol.dortmund.subgroups)
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print(propanol.joback.subgroups)
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print(propanol.agani.primary.subgroups)
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```
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{'CH3': 1, 'CH2': 2, 'OH': 1}
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{'CH3': 1, 'CH2': 2, 'OH': 1}
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{'CH3': 1, 'CH2': 2, 'OH (P)': 1}
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{'-CH3': 1, '-CH2-': 2, '-OH (alcohol)': 1}
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{'CH3': 1, 'CH2': 2, 'OH': 1}
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‎docs/source/refs.bib‎

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@@ -168,4 +168,191 @@ @article{psrk2
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doi = {10.1016/j.fluid.2004.11.002},
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urldate = {2023-09-07},
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langid = {english},
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}
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@article{dor1,
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title = {Vapor−{Liquid} {Equilibria} and {Enthalpies} of {Mixing} in a {Temperature} {Range} from 298.15 to 413.15 {K} for the {Further} {Development} of {Modified} {UNIFAC} ({Dortmund})},
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volume = {40},
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issn = {0888-5885, 1520-5045},
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url = {https://pubs.acs.org/doi/10.1021/ie010444j},
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doi = {10.1021/ie010444j},
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language = {en},
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number = {24},
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urldate = {2023-10-27},
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journal = {Industrial \& Engineering Chemistry Research},
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author = {Wittig, Roland and Lohmann, Jürgen and Joh, Ralph and Horstmann, Sven and Gmehling, Jürgen},
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month = nov,
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year = {2001},
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pages = {5831--5838},
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file = {Wittig et al. - 2001 - Vapor−Liquid Equilibria and Enthalpies of Mixing i.pdf:/home/salvador/Documentos/zotero/Wittig et al. - 2001 - Vapor−Liquid Equilibria and Enthalpies of Mixing i.pdf:application/pdf},
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}
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@article{dor2,
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title = {A modified {UNIFAC} model. 1. {Prediction} of {VLE}, {hE}, and .gamma..infin.},
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volume = {26},
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issn = {0888-5885, 1520-5045},
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url = {https://pubs.acs.org/doi/abs/10.1021/ie00067a018},
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doi = {10.1021/ie00067a018},
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language = {en},
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number = {7},
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urldate = {2023-09-27},
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journal = {Industrial \& Engineering Chemistry Research},
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author = {Weidlich, Ulrich and Gmehling, Juergen},
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month = jul,
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year = {1987},
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pages = {1372--1381},
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file = {Weidlich_Gmehling_1987_A modified UNIFAC model.pdf:/home/salvador/Documentos/zotero/Weidlich_Gmehling_1987_A modified UNIFAC model.pdf:application/pdf},
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}
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@article{dor3,
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title = {A modified {UNIFAC} model. 2. {Present} parameter matrix and results for different thermodynamic properties},
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volume = {32},
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issn = {0888-5885, 1520-5045},
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url = {https://pubs.acs.org/doi/abs/10.1021/ie00013a024},
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doi = {10.1021/ie00013a024},
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language = {en},
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number = {1},
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urldate = {2023-09-27},
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journal = {Industrial \& Engineering Chemistry Research},
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author = {Gmehling, Juergen and Li, Jiding and Schiller, Martin},
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month = jan,
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year = {1993},
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pages = {178--193},
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file = {Gmehling et al_1993_A modified UNIFAC model.pdf:/home/salvador/Documentos/zotero/Gmehling et al_1993_A modified UNIFAC model.pdf:application/pdf},
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}
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@article{dor4,
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title = {A {Modified} {UNIFAC} ({Dortmund}) {Model}. 3. {Revision} and {Extension}},
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volume = {37},
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issn = {0888-5885, 1520-5045},
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url = {https://pubs.acs.org/doi/10.1021/ie980347z},
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doi = {10.1021/ie980347z},
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language = {en},
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number = {12},
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urldate = {2023-09-27},
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journal = {Industrial \& Engineering Chemistry Research},
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author = {Gmehling, Jürgen and Lohmann, Jürgen and Jakob, Antje and Li, Jiding and Joh, Ralph},
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month = dec,
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year = {1998},
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pages = {4876--4882},
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file = {Gmehling et al_1998_A Modified UNIFAC (Dortmund) Model.pdf:/home/salvador/Documentos/zotero/Gmehling et al_1998_A Modified UNIFAC (Dortmund) Model.pdf:application/pdf},
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}
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@article{dor5,
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title = {A {Modified} {UNIFAC} ({Dortmund}) {Model}. 4. {Revision} and {Extension}},
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volume = {41},
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issn = {0888-5885, 1520-5045},
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url = {https://pubs.acs.org/doi/10.1021/ie0108043},
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doi = {10.1021/ie0108043},
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language = {en},
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number = {6},
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urldate = {2023-09-27},
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journal = {Industrial \& Engineering Chemistry Research},
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author = {Gmehling, Jürgen and Wittig, Roland and Lohmann, Jürgen and Joh, Ralph},
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month = mar,
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year = {2002},
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pages = {1678--1688},
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file = {Gmehling et al_2002_A Modified UNIFAC (Dortmund) Model.pdf:/home/salvador/Documentos/zotero/Gmehling et al_2002_A Modified UNIFAC (Dortmund) Model.pdf:application/pdf},
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}
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@article{dor6,
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title = {From {UNIFAC} to {Modified} {UNIFAC} ({Dortmund})},
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volume = {40},
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issn = {0888-5885, 1520-5045},
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url = {https://pubs.acs.org/doi/10.1021/ie0005710},
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doi = {10.1021/ie0005710},
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language = {en},
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number = {3},
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urldate = {2023-09-27},
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journal = {Industrial \& Engineering Chemistry Research},
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author = {Lohmann, Jürgen and Joh, Ralph and Gmehling, Jürgen},
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month = feb,
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year = {2001},
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pages = {957--964},
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file = {Lohmann et al_2001_From UNIFAC to Modified UNIFAC (Dortmund).pdf:/home/salvador/Documentos/zotero/Lohmann et al_2001_From UNIFAC to Modified UNIFAC (Dortmund).pdf:application/pdf},
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}
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@article{dor7,
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title = {Modified {UNIFAC} ({Dortmund}). {Reliable} {Model} for the {Development} of {Thermal} {Separation} {Processes}.},
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volume = {34},
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issn = {0021-9592, 1881-1299},
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url = {http://www.jstage.jst.go.jp/article/jcej/34/1/34_1_43/_article},
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doi = {10.1252/jcej.34.43},
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language = {en},
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number = {1},
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urldate = {2023-09-27},
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journal = {JOURNAL OF CHEMICAL ENGINEERING OF JAPAN},
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author = {Lohmann, Jürgen and Gmehling, Jürgen},
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year = {2001},
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pages = {43--54},
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file = {Lohmann_Gmehling_2001_Modified UNIFAC (Dortmund).pdf:/home/salvador/Documentos/zotero/Lohmann_Gmehling_2001_Modified UNIFAC (Dortmund).pdf:application/pdf},
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}
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@article{dor8,
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title = {Prediction of phase equilibria and excess properties for systems with sulfones},
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volume = {49},
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issn = {00011541, 15475905},
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url = {https://onlinelibrary.wiley.com/doi/10.1002/aic.690490223},
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doi = {10.1002/aic.690490223},
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language = {en},
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number = {2},
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urldate = {2023-09-27},
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journal = {AIChE Journal},
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author = {Wittig, Roland and Lohmann, Jürgen and Gmehling, Jürgen},
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month = feb,
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year = {2003},
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pages = {530--537},
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file = {Wittig et al_2003_Prediction of phase equilibria and excess properties for systems with sulfones.pdf:/home/salvador/Documentos/zotero/Wittig et al_2003_Prediction of phase equilibria and excess properties for systems with sulfones.pdf:application/pdf},
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}
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@article{dor9,
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title = {Further {Development} of {Modified} {UNIFAC} ({Dortmund}): {Revision} and {Extension} 5},
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volume = {45},
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issn = {0888-5885, 1520-5045},
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shorttitle = {Further {Development} of {Modified} {UNIFAC} ({Dortmund})},
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url = {https://pubs.acs.org/doi/10.1021/ie060355c},
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doi = {10.1021/ie060355c},
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language = {en},
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number = {23},
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urldate = {2023-09-26},
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journal = {Industrial \& Engineering Chemistry Research},
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author = {Jakob, Antje and Grensemann, Hans and Lohmann, Jürgen and Gmehling, Jürgen},
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month = nov,
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year = {2006},
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pages = {7924--7933},
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file = {Jakob et al_2006_Further Development of Modified UNIFAC (Dortmund).pdf:/home/salvador/Documentos/zotero/Jakob et al_2006_Further Development of Modified UNIFAC (Dortmund).pdf:application/pdf},
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}
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@article{dor10,
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title = {Present status of the modified {UNIFAC} model for the prediction of phase equilibria and excess enthalpies for systems with ionic liquids},
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volume = {371},
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issn = {03783812},
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url = {https://linkinghub.elsevier.com/retrieve/pii/S0378381214001642},
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doi = {10.1016/j.fluid.2014.03.006},
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language = {en},
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urldate = {2023-09-26},
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journal = {Fluid Phase Equilibria},
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author = {Hector, Torben and Gmehling, Jürgen},
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month = jun,
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year = {2014},
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pages = {82--92},
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file = {Hector_Gmehling_2014_Present status of the modified UNIFAC model for the prediction of phase.pdf:/home/salvador/Documentos/zotero/Hector_Gmehling_2014_Present status of the modified UNIFAC model for the prediction of phase.pdf:application/pdf},
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}
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@article{dor11,
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title = {Further {Development} of {Modified} {UNIFAC} ({Dortmund}): {Revision} and {Extension} 6},
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volume = {61},
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issn = {0021-9568, 1520-5134},
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shorttitle = {Further {Development} of {Modified} {UNIFAC} ({Dortmund})},
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url = {https://pubs.acs.org/doi/10.1021/acs.jced.6b00136},
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doi = {10.1021/acs.jced.6b00136},
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language = {en},
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number = {8},
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urldate = {2023-09-26},
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journal = {Journal of Chemical \& Engineering Data},
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author = {Constantinescu, Dana and Gmehling, Jürgen},
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month = aug,
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year = {2016},
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pages = {2738--2748},
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file = {Constantinescu_Gmehling_2016_Further Development of Modified UNIFAC (Dortmund).pdf:/home/salvador/Documentos/zotero/Constantinescu_Gmehling_2016_Further Development of Modified UNIFAC (Dortmund).pdf:application/pdf},
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}

‎docs/source/tutorial/gibbs_models.ipynb‎

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"source": [
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"toluene.r, toluene.q"
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]
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},
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{
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"cell_type": "markdown",
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"metadata": {},
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"source": [
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"### Dortmund (modified UNIFAC)\n",
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"\n",
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"The Dortmund model can be imported and used by doing:"
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]
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},
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{
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"cell_type": "code",
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"execution_count": 1,
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"metadata": {},
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"outputs": [
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{
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"data": {
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"text/plain": [
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"{'CY-CH2': 6}"
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]
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},
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"execution_count": 1,
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"metadata": {},
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"output_type": "execute_result"
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}
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],
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"source": [
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"from ugropy import dortmund\n",
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"\n",
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"\n",
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"cyclohexane = dortmund.get_groups(\"cyclohexane\")\n",
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"\n",
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"cyclohexane.subgroups"
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]
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},
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{
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"cell_type": "code",
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"execution_count": 2,
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"metadata": {},
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"outputs": [
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{
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"data": {
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"image/svg+xml": [
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"<svg xmlns=\"http://www.w3.org/2000/svg\" xmlns:rdkit=\"http://www.rdkit.org/xml\" xmlns:xlink=\"http://www.w3.org/1999/xlink\" version=\"1.1\" baseProfile=\"full\" xml:space=\"preserve\" width=\"400px\" height=\"200px\" viewBox=\"0 0 400 200\">\n",
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"<!-- END OF HEADER -->\n",
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"<rect style=\"opacity:1.0;fill:#FFFFFF;stroke:none\" width=\"400.0\" height=\"200.0\" x=\"0.0\" y=\"0.0\"> </rect>\n",
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"<ellipse cx=\"284.4\" cy=\"100.0\" rx=\"16.9\" ry=\"16.9\" class=\"atom-0\" style=\"fill:#1F77B4A5;fill-rule:evenodd;stroke:#1F77B4A5;stroke-width:1.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
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597+
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598+
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"<path d=\"M 155.7,30.5 L 157.8,26.9 L 162.0,26.9\" style=\"fill:none;stroke:#000000;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1;\"/>\n",
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"<path d=\"M 238.0,26.9 L 242.2,26.9 L 244.3,30.5\" style=\"fill:none;stroke:#000000;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1;\"/>\n",
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"<rect x=\"1\" y=\"5\" width=\"18.0\" height=\"18.0\" fill=\"rgb(31, 119, 179)\"/><text x=\"19.200000000000003\" y=\"20\" font-family=\"Helvetica\" font-size=\"12\" fill=\"black\">CY-CH2: 6</text><text x=\"200.0\" y=\"40\" font-family=\"Helvetica\" font-size=\"12\" font-weight=\"bold\" fill=\"black\" text-anchor=\"middle\"/></svg>"
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],
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"text/plain": [
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"<IPython.core.display.SVG object>"
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]
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},
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"execution_count": 2,
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"metadata": {},
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"output_type": "execute_result"
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}
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],
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"source": [
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"cyclohexane.draw()"
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]
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},
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{
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"cell_type": "markdown",
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"metadata": {},
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"source": [
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"Since the `R` and `Q` values of the Dortmund model are fitted along the \n",
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"interaction parameters and do not represent the volume and surface area of the\n",
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"molecule, the values are not calculated by `ugropy` to avoid confusion."
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]
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},
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{
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"cell_type": "code",
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"execution_count": 3,
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"metadata": {},
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"outputs": [
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{
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"name": "stdout",
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"output_type": "stream",
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"text": [
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"None None\n"
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]
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}
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],
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"source": [
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"print(cyclohexane.r, cyclohexane.q)"
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]
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}
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],
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"metadata": {

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