# `01_Parameters`

`01_Parameters` stores the PC-SAFT parameter tables consumed by
`equi_gel.parameters` and the section scripts.

## Prerequisites

No setup is required to inspect the CSV files directly. To load them through
the code, install the repository environment from
[`../README.md`](../README.md).

## Tables

- [`LIT_PURE.csv`](LIT_PURE.csv): literature pure-component parameters for
  water, n-butanol, butyl acetate, acetic acid, ethanol, and PNIPAAm
- [`LIT_BINARY.csv`](LIT_BINARY.csv): binary interaction and association
  parameters keyed by component pair and source
- [`CAL_FULLSETS.csv`](CAL_FULLSETS.csv): curated or fitted full parameter
  dictionaries saved for later calculations

## Conventions

- Component identifiers must match the names used throughout the scripts, such
  as `water`, `n_butanol`, `butyl_acetate`, `acetic_acid`, `ethanol`, and
  `pnipaam`.
- Source labels such as `grob`, `esper`, `bahrabadi`, and `arndt` are used as
  lookup keys in both the tables and the section scripts.
- Header placeholders such as `comp$_...` and `comp$§_...` are interpreted by
  the parameter loader when rows are mapped onto `comp1`, `comp2`, and pair
  keys.

## Source labels and references

Source labels such as `grob`, `esper`, `bahrabadi`, and `arndt` are used as
lookup keys in the parameter tables and section scripts. They correspond to
the following publications:

| Source label | Usage and reference |
|---|---|
| `grob` | Experimental phase- and chemical-equilibrium data for the esterification system.<br><br>Grob, S.; Hasse, H. Thermodynamics of Phase and Chemical Equilibrium in a Strongly Nonideal Esterification System. *Journal of Chemical & Engineering Data* **2005**, *50*, 92-101. [https://doi.org/10.1021/je0498199](https://doi.org/10.1021/je0498199) |
| `esper` | Pure-component PCP-SAFT parameters are taken from Esper et al. The associated binary interaction parameters used with this parameter set are taken from Rehner et al.<br><br>Esper, T.; Bauer, G.; Rehner, P.; Gross, J. PCP-SAFT Parameters of Pure Substances Using Large Experimental Databases. *Industrial & Engineering Chemistry Research* **2023**, *62*, 15300-15310. [https://doi.org/10.1021/acs.iecr.3c02255](https://doi.org/10.1021/acs.iecr.3c02255)<br><br>Rehner, P.; Bardow, A.; Gross, J. Modeling Mixtures with PCP-SAFT: Insights from Large-Scale Parametrization and Group-Contribution Method for Binary Interaction Parameters. *International Journal of Thermophysics* **2023**, *44*, 179. [https://doi.org/10.1007/s10765-023-03290-3](https://doi.org/10.1007/s10765-023-03290-3) |
| `bahrabadi` | Compilation of esterification reactions and PC-SAFT modeling of reaction kinetics and equilibria.<br><br>Bahrabadi Jovein, I.; Baco, S.; Sadowski, G.; Doghieri, F.; Giacinti Baschetti, M.; Yu, G.; Leveneur, S.; Legros, J.; Held, C. Comprehensive Compilation on Esterification Reactions and Predicting Reaction Kinetics and Equilibrium Using PC-SAFT. *ACS Engineering Au* **2025**, *5*, 234-246. [https://doi.org/10.1021/acsengineeringau.5c00002](https://doi.org/10.1021/acsengineeringau.5c00002) |
| `arndt` | PC-SAFT model and parameters for pNIPAM hydrogels in water/alcohol mixtures.<br><br>Arndt, M. C.; Sadowski, G. Modeling Poly(N-isopropylacrylamide) Hydrogels in Water/Alcohol Mixtures with PC-SAFT. *Macromolecules* **2012**, *45*, 6686-6696. [https://doi.org/10.1021/ma300683k](https://doi.org/10.1021/ma300683k) |

## Notes

`CAL_FULLSETS.csv` acts as both an input archive and a potential output target
for `equi_gel.parameters.save_parameter_set`. Avoid changing row keys or
component ordering unless the consuming scripts are updated at the same time.
