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Implement SAFT-VR Mie equation of state #237

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Merged
g-bauer merged 23 commits into from
Apr 18, 2024
Merged

Implement SAFT-VR Mie equation of state #237

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fe403db
PC SAFT done. Checking benches
g-bauer Feb 12, 2024
e98410a
Changes according to review, added SAFTVRQMie
g-bauer Feb 15, 2024
9b57213
adjust dft
prehner Feb 16, 2024
273f245
Python fixes
prehner Feb 16, 2024
30236ed
Add uvtheory to Cargo feature
g-bauer Feb 19, 2024
2805020
Started impl of SAFT VR Mie
g-bauer Feb 23, 2024
5539f0e
Working dispersion and chain. Association needs evaluation.
g-bauer Mar 7, 2024
9c3da57
Cleanup, removal of old files
g-bauer Mar 8, 2024
61c145a
Improved diameter calculation
g-bauer Mar 9, 2024
0828d67
Finished impl. Added test cases.
g-bauer Apr 11, 2024
3c71bba
Silence warning of unused method
g-bauer Apr 11, 2024
7fd1fcf
Fixed bug from rebasing
g-bauer Apr 12, 2024
ab5b87a
Fixed benchmark
g-bauer Apr 12, 2024
9a22b5b
Updated Readme
g-bauer Apr 12, 2024
317c48e
Updated changelog
g-bauer Apr 12, 2024
7f6fff7
Added parameters of Lafitte et al 2013, readme and bib file
g-bauer Apr 12, 2024
658aec4
Fixed integration test
g-bauer Apr 12, 2024
d5aec3d
Added example notebook with validation of implementation
g-bauer Apr 12, 2024
b8be814
Added docs
g-bauer Apr 12, 2024
681b341
Changed visibility in core and dft. Fixed bug in benches.
g-bauer Apr 15, 2024
47a0c37
Added section for association term in documentation
g-bauer Apr 15, 2024
bb2fe9f
Added more examples to notebook
g-bauer Apr 15, 2024
d8c0333
removed unused method from hard sphere module, added tests to CI, mov…
g-bauer Apr 17, 2024
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Added example notebook with validation of implementation
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@g-bauer
g-bauer committed Apr 12, 2024
commit d5aec3d8f39d311e173829baad0b7440425b7052
27 changes: 27 additions & 0 deletions examples/saftvrmie/lafitte_critical_data.csv
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substance,tc,pc,rhoc,tc_exp,pc_exp,rhoc_exp
methane,195.30,5.15,154.45,190.6,4.6,162.7
ethane,311.38,5.49,205.84,305.3,4.9,206.6
propane,376.20,4.77,219.98,369.8,4.2,220.5
n-butane,432.68,4.27,228.04,425.1,3.8,228.0
pentane,476.44,3.81,238.14,469.7,3.4,232.0
hexane,515.29,3.44,241.16,507.8,3.0,233.2
heptane,547.33,3.06,233.76,540.1,2.7,232.0
octane,576.72,2.77,227.83,569.3,2.5,235.0
nonane,602.20,2.52,224.89,594.6,2.3,232.1
decane,626.37,2.31,219.85,617.7,2.1,233.3
dodecane,668.75,1.99,214.26,658.2,1.8,221.4
pentadecane,720.98,1.61,194.23,708.0,1.5,212.4
eicosane,786.33,1.21,174.91,768.0,1.1,241.6
methanol,547.73,12.21,260.59,512.6,8.1,328.4
ethanol,554.41,8.83,247.96,514.0,6.3,276.4
1-propanol,560.43,6.89,256.34,536.9,5.2,275.2
1-butanol,583.97,5.50,253.86,562.0,4.5,270.5
tetrafluoromethane [r14],232.77,4.14,644.29,227.5,3.8,625.6
hexafluoroethane [r116],295.46,3.24,634.96,293.0,3.0,613.3
perfluoropropane [r218],347.88,2.79,648.71,345.0,2.6,628.0
perfluorobutane,386.86,2.38,635.61,386.3,2.3,599.8
perfluoropentane,421.36,2.13,634.72,420.6,2.0,609.5
fluorine,146.20,5.66,559.47,144.4,5.2,592.9
carbon dioxide,307.00,7.86,472.15,304.1,7.4,467.6
benzene,568.33,5.51,307.69,562.1,4.9,309.0
toluene,600.25,4.73,301.21,591.8,4.1,292.0
871 changes: 871 additions & 0 deletions examples/saftvrmie/validate_lafitte.ipynb
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