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Implementation of SAFT-VRQ Mie EoS #79

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Merged
g-bauer merged 10 commits into from
Dec 4, 2022
Merged

Implementation of SAFT-VRQ Mie EoS #79

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3d2a336
Added SAFT-VRQ Mie EOS and DFT functional
morteham Nov 25, 2022
ee090d7
added documentation, minor refactoring incl. clippy suggestions
g-bauer Nov 28, 2022
05667c7
updated README, added README for parameters, renamed parameter files,…
g-bauer Nov 29, 2022
7aa0329
added dft feature to dispersion energy density
g-bauer Nov 29, 2022
5c30b58
added function to generate lammps tables from parameters incl. python…
g-bauer Nov 29, 2022
79b1424
Added tutorial on how to compute the rdf using DFT and comparison to …
g-bauer Nov 30, 2022
df72010
Deleted commented code
morteham Dec 2, 2022
e38b4c5
Added aasen2019 parameter set and updated litterature.bib file
morteham Dec 2, 2022
f0475b9
Added comment on SAFT-VRQ Mie in the changelog
morteham Dec 2, 2022
9a08b94
Updated parameter readme, renamed binary parameter file to aasen2020_…
g-bauer Dec 2, 2022
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Added aasen2019 parameter set and updated litterature.bib file
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@morteham
morteham committed Dec 2, 2022
commit e38b4c5e5db3029f7c099f66f8cbbc9fcc526a1e
110 changes: 110 additions & 0 deletions parameters/saftvrqmie/aasen2019.json
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[
{
"identifier": {
"cas": "1333-74-0",
"name": "hydrogen",
"iupac_name": "hydrogen",
"smiles": "[HH]",
"inchi": "InChI=1S/H2/h1H",
"formula": "H2"
},
"model_record": {
"m": 1.0,
"sigma": 3.0243,
"epsilon_k": 26.706,
"lr": 9.0,
"la": 6.0
},
"molarweight": 2.0157309551872
},
{
"identifier": {
"cas": "1333-74-0",
"name": "para-hydrogen",
"iupac_name": "para-hydrogen",
"smiles": "[HH]",
"inchi": "InChI=1S/H2/h1H",
"formula": "H2"
},
"model_record": {
"m": 1.0,
"sigma": 3.0235,
"epsilon_k": 26.5860,
"lr": 9.0,
"la": 6.0
},
"molarweight": 2.0157309551872
},
{
"identifier": {
"cas": "1333-74-0",
"name": "ortho-hydrogen",
"iupac_name": "ortho-hydrogen",
"smiles": "[HH]",
"inchi": "InChI=1S/H2/h1H",
"formula": "H2"
},
"model_record": {
"m": 1.0,
"sigma": 3.0239,
"epsilon_k": 26.7160,
"lr": 9.0,
"la": 6.0
},
"molarweight": 2.0157309551872
},
{
"identifier": {
"cas": "7440-01-9",
"name": "neon",
"iupac_name": "neon",
"smiles": "[Ne]",
"inchi": "InChI=1S/Ne",
"formula": "Ne"
},
"model_record": {
"m": 1.0,
"sigma": 2.7778,
"epsilon_k": 37.501,
"lr": 13.0,
"la": 6.0
},
"molarweight": 20.17969806457545
},
{
"identifier": {
"cas": "7440-59-7",
"name": "helium",
"iupac_name": "helium",
"smiles": "[He]",
"inchi": "InChI=1S/He",
"formula": "He"
},
"model_record": {
"m": 1.0,
"sigma": 2.7443,
"epsilon_k": 5.4195,
"lr": 9.0,
"la": 6.0
},
"molarweight": 4.002601643881807
},
{
"identifier": {
"cas": "7782-39-0",
"name": "deuterium",
"iupac_name": "deuterium",
"smiles": "[HH]",
"inchi": "InChI=1S/H2/h1H/i1+1D",
"formula": "D2"
},
"model_record": {
"m": 1.0,
"sigma": 3.0203,
"epsilon_k": 30.273,
"lr": 10.0,
"la": 6.0
},
"molarweight": 4.028209954364
}
]
2 changes: 1 addition & 1 deletion parameters/saftvrqmie/hammer2023.json
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Expand Up @@ -103,7 +103,7 @@
"sigma": 3.0087,
"epsilon_k": 39.2388,
"lr": 11.0,
"la": 7.0
"la": 7.0
},
"molarweight": 4.028209954364
}
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42 changes: 42 additions & 0 deletions parameters/saftvrqmie/literature.bib
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@article{aasen2019,
author = {Aasen, Ailo and Hammer, Morten and Ervik, {\AA}smund
and M{\"u}ller, Erich A. and Wilhelmsen, {\O}ivind},
title = {Equation of State and Force Fields for
{{Feynman}}\textendash{{Hibbs-corrected Mie}}
Fluids. {{I}}. {{Application}} to Pure Helium, Neon,
Hydrogen, and Deuterium},
journal = {Journal of Chemical Physics},
month = aug,
number = {6},
pages = {064508},
volume = {151},
year = {2019},
doi = {10.1063/1.5111364},
url = {https://doi.org/10.1063/1.5111364}
}

@article{aasen2020,
author = {Aasen, Ailo and Hammer, Morten and M{\"u}ller, Erich
A. and Wilhelmsen, {\O}ivind},
title = {Equation of State and Force Fields for
{{Feynman}}\textendash{{Hibbs-corrected Mie}}
Fluids. {{II}}. {{Application}} to Mixtures of
Helium, Neon, Hydrogen, and Deuterium},
journal = {Journal of Chemical Physics},
month = feb,
number = {7},
pages = {074507},
volume = {152},
year = {2020},
doi = {10.1063/1.5136079},
url = {https://doi.org/10.1063/1.5136079}
}

@article{hammer2023,
author = {Hammer, Morten and Bauer, Gernot and Stierle, Rolf
and Gross, Joachim and Wilhelmsen, {\O}ivind},
title = {Classical density functional theory for interfacial
properties of hydrogen, helium, deuterium, neon and
their mixtures},
journal = {To be published},
}