feos-org · prehner · Dec 18, 2023 · Dec 11, 2023 · Dec 12, 2023 · Dec 17, 2023
diff --git a/CHANGELOG.md b/CHANGELOG.md
@@ -8,6 +8,11 @@ and this project adheres to [Semantic Versioning](https://semver.org/spec/v2.0.0
 ### Added
 - Added `EquationOfState.ideal_gas()` to initialize an equation of state that only consists of an ideal gas contribution. [#204](https://github.com/feos-org/feos/pull/204)
 - Added `PureRecord`, `SegmentRecord`, `Identifier`, and `IdentifierOption` to `feos.ideal_gas`. [#205](https://github.com/feos-org/feos/pull/205)
+- Added implementation of the Joback ideal gas model that was previously part of `feos-core`. [#204](https://github.com/feos-org/feos/pull/204)
+- Added an implementation of the ideal gas heat capacity based on DIPPR equations. [#204](https://github.com/feos-org/feos/pull/204)
+
+### Changed
+- Split `feos.ideal_gas` into `feos.joback` and `feos.dippr`. [#204](https://github.com/feos-org/feos/pull/204)
 
 ## [0.5.1] - 2023-11-23
 - Python only: Release the changes introduced in `feos-core` 0.5.1.

diff --git a/feos-core/CHANGELOG.md b/feos-core/CHANGELOG.md
@@ -7,10 +7,15 @@ and this project adheres to [Semantic Versioning](https://semver.org/spec/v2.0.0
 ## Unreleased
 ### Added
 - Added `EquationOfState::ideal_gas` to initialize an equation of state that only consists of an ideal gas contribution. [#204](https://github.com/feos-org/feos/pull/204)
+- Added `NoBinaryModelRecord` for models that do not use binary interaction parameters. [#211](https://github.com/feos-org/feos/pull/211)
 
 ### Changed
 - Made members of `JobackRecord` public. [#206](https://github.com/feos-org/feos/pull/206)
 
+### Removed
+- Removed `JobackParameters` and `JobackBinaryRecord`. [#204](https://github.com/feos-org/feos/pull/204)
+- Moved the remaining implementation of `Joback` to `feos`. [#204](https://github.com/feos-org/feos/pull/204)
+
 ## [0.5.1] - 2023-11-23
 ### Fixed
 - Aligned how binary segment records are treated in Rust and Python. [#200](https://github.com/feos-org/feos/pull/200)

diff --git a/feos-core/src/lib.rs b/feos-core/src/lib.rs
@@ -27,7 +27,6 @@ pub mod cubic;
 mod density_iteration;
 mod equation_of_state;
 mod errors;
-pub mod joback;
 pub mod parameter;
 mod phase_equilibria;
 pub mod si;
@@ -121,8 +120,7 @@ impl SolverOptions {
 #[cfg(test)]
 mod tests {
     use crate::cubic::*;
-    use crate::equation_of_state::EquationOfState;
-    use crate::joback::{Joback, JobackParameters, JobackRecord};
+    use crate::equation_of_state::{Components, EquationOfState, IdealGas};
     use crate::parameter::*;
     use crate::si::{BAR, KELVIN, MOL, RGAS};
     use crate::Contributions;
@@ -131,6 +129,25 @@ mod tests {
     use approx::*;
     use std::sync::Arc;
 
+    // Only to be able to instantiate an `EquationOfState`
+    struct NoIdealGas;
+
+    impl Components for NoIdealGas {
+        fn components(&self) -> usize {
+            1
+        }
+
+        fn subset(&self, _: &[usize]) -> Self {
+            Self
+        }
+    }
+
+    impl IdealGas for NoIdealGas {
+        fn ideal_gas_model(&self) -> &dyn crate::DeBroglieWavelength {
+            unreachable!()
+        }
+    }
+
     fn pure_record_vec() -> Vec<PureRecord<PengRobinsonRecord>> {
         let records = r#"[
             {
@@ -175,13 +192,7 @@ mod tests {
         let propane = mixture[0].clone();
         let parameters = PengRobinsonParameters::new_pure(propane)?;
         let residual = Arc::new(PengRobinson::new(Arc::new(parameters)));
-        let joback_parameters = Arc::new(JobackParameters::new_pure(PureRecord::new(
-            Identifier::default(),
-            1.0,
-            JobackRecord::new(0.0, 0.0, 0.0, 0.0, 0.0),
-        ))?);
-        let ideal_gas = Arc::new(Joback::new(joback_parameters));
-        let eos = Arc::new(EquationOfState::new(ideal_gas, residual.clone()));
+        let eos = Arc::new(EquationOfState::new(Arc::new(NoIdealGas), residual.clone()));
 
         let sr = StateBuilder::new(&residual)
             .temperature(300.0 * KELVIN)

diff --git a/feos-core/src/parameter/mod.rs b/feos-core/src/parameter/mod.rs
@@ -1,9 +1,12 @@
 //! Structures and traits that can be used to build model parameters for equations of state.
 
+use conv::ValueInto;
 use indexmap::{IndexMap, IndexSet};
 use ndarray::Array2;
 use serde::de::DeserializeOwned;
+use serde::{Deserialize, Serialize};
 use std::collections::HashMap;
+use std::fmt;
 use std::fs::File;
 use std::io;
 use std::io::BufReader;
@@ -345,6 +348,34 @@ where
     }
 }
 
+/// Dummy struct used for models that do not use binary interaction parameters.
+#[derive(Serialize, Deserialize, Clone, Default)]
+pub struct NoBinaryModelRecord;
+
+impl From<f64> for NoBinaryModelRecord {
+    fn from(_: f64) -> Self {
+        Self
+    }
+}
+
+impl From<NoBinaryModelRecord> for f64 {
+    fn from(_: NoBinaryModelRecord) -> Self {
+        0.0 // nasty hack - panic crashes Ipython kernel, actual value is never used
+    }
+}
+
+impl<T: Copy + ValueInto<f64>> FromSegmentsBinary<T> for NoBinaryModelRecord {
+    fn from_segments_binary(_segments: &[(f64, T, T)]) -> Result<Self, ParameterError> {
+        Ok(Self)
+    }
+}
+
+impl fmt::Display for NoBinaryModelRecord {
+    fn fmt(&self, _: &mut fmt::Formatter<'_>) -> fmt::Result {
+        Ok(())
+    }
+}
+
 /// Constructor methods for parameters for heterosegmented models.
 pub trait ParameterHetero: Sized {
     type Chemical: Clone;

diff --git a/feos-core/src/python/mod.rs b/feos-core/src/python/mod.rs
@@ -4,7 +4,6 @@ use pyo3::PyErr;
 
 pub mod cubic;
 mod equation_of_state;
-pub mod joback;
 pub mod parameter;
 mod phase_equilibria;
 mod state;

diff --git a/feos-core/src/python/parameter/mod.rs b/feos-core/src/python/parameter/mod.rs
@@ -1,6 +1,8 @@
 use crate::impl_json_handling;
-use crate::parameter::{BinaryRecord, ChemicalRecord, Identifier, ParameterError};
-use pyo3::exceptions::PyRuntimeError;
+use crate::parameter::{
+    BinaryRecord, ChemicalRecord, Identifier, NoBinaryModelRecord, ParameterError,
+};
+use pyo3::exceptions::{PyRuntimeError, PyTypeError};
 use pyo3::prelude::*;
 
 impl From<ParameterError> for PyErr {
@@ -293,6 +295,12 @@ macro_rules! impl_binary_record {
     };
 }
 
+#[pyclass(name = "NoBinaryModelRecord")]
+#[derive(Clone)]
+pub struct PyNoBinaryModelRecord(pub NoBinaryModelRecord);
+
+impl_binary_record!(NoBinaryModelRecord, PyNoBinaryModelRecord);
+
 /// Create a record for a binary segment interaction parameter.
 ///
 /// Parameters
@@ -546,7 +554,10 @@ macro_rules! impl_segment_record {
 
 #[macro_export]
 macro_rules! impl_parameter {
-    ($parameter:ty, $py_parameter:ty, $py_model_record:ty, $py_binary_model_record:ty) => {
+        ($parameter:ty, $py_parameter:ty, $py_model_record:ty) => {
+            impl_parameter!($parameter, $py_parameter, $py_model_record, PyNoBinaryModelRecord);
+        };
+        ($parameter:ty, $py_parameter:ty, $py_model_record:ty, $py_binary_model_record:ty) => {
         #[pymethods]
         impl $py_parameter {
             /// Creates parameters from records.

diff --git a/feos-derive/src/components.rs b/feos-derive/src/components.rs
@@ -37,7 +37,7 @@ fn impl_components(
             }
         } else {
             quote! {
-                Self::#name(residual) => Self::#name(residual.subset(component_list))
+                Self::#name(residual) => Self::#name(residual.subset(component_list).into())
             }
         }
     });

diff --git a/parameters/ideal_gas/README.md b/parameters/ideal_gas/README.md
@@ -0,0 +1,18 @@
+# Parameters for ideal gas models
+
+This directory contains files with parameters for different models for ideal gas heat capacities.
+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.
+
+## DIPPR correlations
+
+The parameters published in the DIPPR database itself are not publicly available. If you have a valid license, contact us to obtain a compatible input file.
+
+|file|description|publication(s)|
+|-|-|:-:|
+[`poling2000.json`](poling2000.json) | correlation parameters published in "The Properties of Gases and Liquids, 5th edition" | |
+
+## Joback group-contribution model
+
+|file|description|publication(s)|
+|-|-|:-:|
+[`joback1987.json`](joback1987.json) | group parameters by Joback and Reid; adjusted to the groups of [Sauer et al.](../pcsaft/README.md) | [&#128279;](https://doi.org/10.1080/00986448708960487)|
diff --git a/parameters/joback/joback1987.json → parameters/ideal_gas/joback1987.json b/parameters/joback/joback1987.json → parameters/ideal_gas/joback1987.json
diff --git a/parameters/joback/literature.bib → parameters/ideal_gas/literature.bib b/parameters/joback/literature.bib → parameters/ideal_gas/literature.bib
@@ -10,4 +10,14 @@ @article{Joback1987Jul
   issn      = {0098-6445},
   publisher = {Taylor {\&} Francis},
   doi       = {10.1080/00986448708960487}
+}
+
+@book{poling2000,
+  title     = {The Properties of Gases and Liquids 5E},
+  author    = {Poling, B.E. and Prausnitz, J.M. and O'Connell, J.P.},
+  isbn      = {9780071499996},
+  lccn      = {00061622},
+  series    = {McGraw Hill professional},
+  year      = {2000},
+  publisher = {McGraw Hill LLC}
 }