diff --git a/parameters/pcsaft/README.md b/parameters/pcsaft/README.md index 254777fc4..be138cd0b 100644 --- a/parameters/pcsaft/README.md +++ b/parameters/pcsaft/README.md @@ -6,14 +6,26 @@ The files named according to the pattern `NameYear.json` correspond to published For most applications, we recommend using the recent parametrization by [Esper et al.](https://doi.org/10.1021/acs.iecr.3c02255) together with binary interaction parameters from [Rehner et al.](https://doi.org/10.1007/s10765-023-03290-3) In Python reading parameters from the two JSON files is done by ```python -from feos.pcsaft import PcSaftParameters +from feos.pcsaft import Parameters -params = PcSaftParameters.from_json( +params = Parameters.from_json( ["acetone", "hexane"], "esper2023.json", "rehner2023_binary.json" ) ``` + +For mixtures that lack binary interaction parameters in [Rehner et al.](https://doi.org/10.1007/s10765-023-03290-3), the predicted interaction parameters by [Hemprich et al.]() might be a good starting point. Because of the number of mixtures (> 1 M) they are not stored as JSON file, but rather as sqlite database. + +```python +from feos.pcsaft import Parameters + +params = Parameters.from_json( + ["acetone", "hexane"], + "hemprich2026.db" +) +``` + For some applications (e.g., aqueous systems) more specialized parametrizations are required. See below for a full list of PC(P)-SAFT pure-component parameter sets available in the repository. ## Individual Parameters @@ -33,7 +45,7 @@ For some applications (e.g., aqueous systems) more specialized parametrizations ## Group-Contribution (GC) Methods Parameters can also be constructed from group-contribution methods. In Python only and if you have [`rdkit`](https://pypi.org/project/rdkit/) installed in your environment, you can generate parameters directly from a SMILES code: ```Python -PcSaftParameters.from_json_smiles( +GcParameters.from_json_smiles( ["CCC(C)=O"], "sauer2014_smarts.json", "sauer2014_homo.json" @@ -41,7 +53,7 @@ PcSaftParameters.from_json_smiles( ``` or ```Python -PcSaftParameters.from_json_smiles( +GcParameters.from_json_smiles( [Identifier(name="2-butanone", smiles="CCC(C)=O")], "sauer2014_smarts.json", "sauer2014_homo.json"