added ePC-SAFT (#229)

.github/workflows/test.yml

@@ -28,7 +28,7 @@ jobs:
     strategy:
       fail-fast: false
       matrix:
-        model: [pcsaft, gc_pcsaft, pets, uvtheory, saftvrqmie, saftvrmie]
+        model: [pcsaft, epcsaft, gc_pcsaft, pets, uvtheory, saftvrqmie, saftvrmie]
 
     steps:
       - uses: actions/checkout@v4

CHANGELOG.md

@@ -7,6 +7,7 @@ and this project adheres to [Semantic Versioning](https://semver.org/spec/v2.0.0
 ## [Unreleased]
 ### Added
 - Added SAFT-VR Mie equation of state.[#237](https://github.com/feos-org/feos/pull/237)
+- Added ePC-SAFT equation of state. [#229](https://github.com/feos-org/feos/pull/229)
 
 ### Changed
 - Updated model implementations to account for the removal of trait objects for Helmholtz energy contributions and the de Broglie in `feos-core`. [#226](https://github.com/feos-org/feos/pull/226)

Cargo.toml

@@ -62,14 +62,15 @@ dft = ["feos-dft", "petgraph"]
 estimator = []
 association = []
 pcsaft = ["association"]
+epcsaft = ["association"]
 gc_pcsaft = ["association"]
 uvtheory = ["lazy_static"]
 pets = []
 saftvrqmie = []
 saftvrmie = []
 rayon = ["dep:rayon", "ndarray/rayon", "feos-core/rayon", "feos-dft?/rayon"]
 python = ["pyo3", "numpy", "quantity/python", "feos-core/python", "feos-dft?/python", "rayon"]
-all_models = ["dft", "estimator", "pcsaft", "gc_pcsaft", "uvtheory", "pets", "saftvrqmie", "saftvrmie"]
+all_models = ["dft", "estimator", "pcsaft", "epcsaft", "gc_pcsaft", "uvtheory", "pets", "saftvrqmie", "saftvrmie"]
 
 [[bench]]
 name = "state_properties"

README.md

@@ -36,6 +36,7 @@ The following models are currently published as part of the `FeOs` framework
 |name|description|eos|dft|
 |-|-|:-:|:-:|
 |`pcsaft`|perturbed-chain (polar) statistical associating fluid theory|✓|✓|
+|`epcsaft`|electrolyte PC-SAFT|✓||
 |`gc-pcsaft`|(heterosegmented) group contribution PC-SAFT|✓|✓|
 |`pets`|perturbed truncated and shifted Lennard-Jones mixtures|✓|✓|
 |`uvtheory`|equation of state for Mie fluids and mixtures|✓||

docs/api/eos.md

@@ -15,6 +15,7 @@ If you want to adjust parameters of a model to experimental data you can use cla
 
     EquationOfState
     EquationOfState.pcsaft
+    EquationOfState.epcsaft
     EquationOfState.gc_pcsaft
     EquationOfState.peng_robinson
     EquationOfState.pets

docs/api/epcsaft.md

@@ -0,0 +1,36 @@
+# `feos.epcsaft`
+
+Utilities to build `ElectrolytePcSaftParameters`.
+
+## Example
+
+```python
+from feos.epcsaft import ElectrolytePcSaftParameters
+
+pure_path = 'parameters/epcsaft/held2014_w_permittivity_added.json'
+binary_path = 'parameters/epcsaft/held2014_binary.json'
+parameters = ElectrolytePcSaftParameters.from_json(['water', 'sodium ion', 'chloride ion'], pure_path, binary_path)
+```
+
+## Data types
+
+```{eval-rst}
+.. currentmodule:: feos.epcsaft
+
+.. autosummary::
+    :toctree: generated/
+
+    Identifier
+    IdentifierOption
+    ChemicalRecord
+    SmartsRecord
+    ElectrolytePcSaftVariants
+    ElectrolytePcSaftRecord
+    ElectrolytePcSaftBinaryRecord
+    PureRecord
+    SegmentRecord
+    BinaryRecord
+    BinarySegmentRecord   
+    ElectrolytePcSaftParameters
+    PermittivityRecord
+```

docs/api/index.md

@@ -20,6 +20,7 @@ These modules contain the objects to e.g. read parameters from files or build pa
    :maxdepth: 1
 
    pcsaft
+   epcsaft
    gc_pcsaft
    peng_robinson
    pets

parameters/epcsaft/README.md

@@ -0,0 +1,22 @@
+# ePC-SAFT Parameters
+
+This directory contains files with parameters for ePC-SAFT equation of state.
+The files named according to the pattern `NameYear.json` correspond to published parameters. The corresponding publication is provided in the [`literature.bib`](literature.bib) file.
+
+## Notes
+
+- Experimental data for the permittivity has not been part of the original publication and has been added. 
+- Ion permittivity has been set to 8.0 as in [Bülow et al. (2021)](https://www.sciencedirect.com/science/article/pii/S0378381221000297).
+- Contains only univalent cations and anions from [Held et al. (2014)](https://www.sciencedirect.com/science/article/pii/S0263876214002469) and carbonate. Multivalent ions need to be added.
+- Correlation for `k_ij` of water/Na+ and water/K+ has not been adapted from [Held et al. (2014)](https://www.sciencedirect.com/science/article/pii/S0263876214002469). Instead, a constant value at 298.15 K is assumed.
+
+## Pure Substance Parameters
+| file                                                                       | model                                    |                       publication                        |
+| -------------------------------------------------------------------------- | ---------------------------------------- | :------------------------------------------------------: |
+| [`held2014_w_permittivity_added.json`](held2014_w_permittivity_added.json) | parameters for univalent ions and water. | [🔗](https://doi.org/10.1016/j.cherd.2014.05.017) |
+
+## Binary Parameters
+
+| file                                           | model                                           |                       publication                        |
+| ---------------------------------------------- | ----------------------------------------------- | :------------------------------------------------------: |
+| [`held2014_binary.json`](held2014_binary.json) | binary parameters for univalent ions and water. | [🔗](https://doi.org/10.1016/j.cherd.2014.05.017) |