feos-org · g-bauer · Jul 26, 2023 · Jul 24, 2023 · Jul 25, 2023 · Jul 25, 2023
diff --git a/CHANGELOG.md b/CHANGELOG.md
@@ -17,6 +17,7 @@ and this project adheres to [Semantic Versioning](https://semver.org/spec/v2.0.0
 - Adjusted all models' implementation of the `Parameter` trait which now requires `Result`s in some methods. [#161](https://github.com/feos-org/feos/pull/161)
 - Renamed `EosVariant` to `ResidualModel`. [#158](https://github.com/feos-org/feos/pull/158)
 - Added methods to add an ideal gas contribution to an initialized equation of state object in Python.  [#158](https://github.com/feos-org/feos/pull/158)
+- Moved `molar_weight` impls to `Residual` due to removal of `MolarWeight` trait. [#177](https://github.com/feos-org/feos/pull/158)
 
 ### Packaging
 - Updated `num-dual` dependency to 0.7. [#137](https://github.com/feos-org/feos/pull/137)

diff --git a/benches/state_properties.rs b/benches/state_properties.rs
@@ -61,7 +61,9 @@ fn properties_pcsaft(c: &mut Criterion) {
         b.iter(|| property_no_contributions((&eos, S::ln_phi, t, v, &m)))
     });
     group.bench_function("c_v", |b| {
-        b.iter(|| property_no_contributions((&eos, S::c_v_res, t, v, &m)))
+        b.iter(|| {
+            property_no_contributions((&eos, S::residual_molar_isochoric_heat_capacity, t, v, &m))
+        })
     });
     group.bench_function("partial_molar_volume", |b| {
         b.iter(|| property_no_contributions((&eos, S::partial_molar_volume, t, v, &m)))
@@ -94,7 +96,9 @@ fn properties_pcsaft_polar(c: &mut Criterion) {
         b.iter(|| property_no_contributions((&eos, S::ln_phi, t, v, &m)))
     });
     group.bench_function("c_v", |b| {
-        b.iter(|| property_no_contributions((&eos, S::c_v_res, t, v, &m)))
+        b.iter(|| {
+            property_no_contributions((&eos, S::residual_molar_isochoric_heat_capacity, t, v, &m))
+        })
     });
     group.bench_function("partial_molar_volume", |b| {
         b.iter(|| property_no_contributions((&eos, S::partial_molar_volume, t, v, &m)))

diff --git a/docs/api/eos.md b/docs/api/eos.md
@@ -18,11 +18,24 @@ If you want to adjust parameters of a model to experimental data you can use cla
     EquationOfState.gc_pcsaft
     EquationOfState.peng_robinson
     EquationOfState.pets
-    EquationOfState.python
+    EquationOfState.python_residual
+    EquationOfState.python_ideal_gas
     EquationOfState.uvtheory
     EquationOfState.saftvrqmie
 ```
 
+### Models defined in Python
+
+```{eval-rst}
+.. currentmodule:: feos.eos
+
+.. autosummary::
+    :toctree: generated/
+
+    EquationOfState.python_residual
+    EquationOfState.python_ideal_gas
+```
+
 ## Other data types
 
 ```{eval-rst}
@@ -34,6 +47,7 @@ If you want to adjust parameters of a model to experimental data you can use cla
     Contributions
     Verbosity
     State
+    StateVec
     PhaseEquilibrium
     PhaseDiagram
 ```

diff --git a/docs/api/gc_pcsaft.md b/docs/api/gc_pcsaft.md
@@ -20,7 +20,6 @@ from feos.gc_pcsaft import GcPcSaftParameters
     Identifier
     IdentifierOption
     ChemicalRecord
-    JobackRecord
     AssociationRecord
     SegmentRecord
     BinarySegmentRecord

diff --git a/docs/api/ideal_gas.md b/docs/api/ideal_gas.md
@@ -0,0 +1,33 @@
+# `feos.ideal_gas`
+
+Utilities to build parameters for ideal gas models.
+
+## Example: Combine the ideal gas model of Joback & Reid with PC-SAFT
+
+```python
+from feos.eos import EquationOfState
+from feos.pcsaft import PcSaftParameters
+from feos.ideal_gas import JobackParameters
+
+pc_saft_parameters = PcSaftParameters.from_json(
+    ['methane', 'ethane'], 
+    'pc_saft_parameters.json'
+)
+joback_parameters = JobackParameters.from_json(
+    ['methane', 'ethane'], 
+    'joback_parameters.json'
+)
+eos = EquationOfState.pcsaft(pc_saft_parameters).joback(joback_parameters)
+```
+
+## Data types
+
+```{eval-rst}
+.. currentmodule:: feos.ideal_gas
+
+.. autosummary::
+    :toctree: generated/
+
+    JobackRecord
+    JobackParameters
+```
diff --git a/docs/api/index.md b/docs/api/index.md
@@ -7,6 +7,7 @@
    :maxdepth: 1
 
    si
+   ideal_gas
    eos
    dft
 ```

diff --git a/docs/api/pcsaft.md b/docs/api/pcsaft.md
@@ -20,7 +20,6 @@ parameters = PcSaftParameters.from_json(['methane', 'ethane'], 'parameters.json'
 
     Identifier
     ChemicalRecord
-    JobackRecord
     PureRecord
     SegmentRecord
     BinaryRecord

diff --git a/docs/api/peng_robinson.md b/docs/api/peng_robinson.md
@@ -17,7 +17,6 @@
 
     Identifier
     ChemicalRecord
-    JobackRecord
     PureRecord
     BinaryRecord
     PengRobinsonRecord

diff --git a/docs/api/pets.md b/docs/api/pets.md
@@ -13,7 +13,6 @@
 
     Identifier
     ChemicalRecord
-    JobackRecord
     PureRecord
     BinaryRecord
     PetsRecord

diff --git a/docs/api/saftvrqmie.md b/docs/api/saftvrqmie.md
@@ -20,7 +20,6 @@ parameters = SaftVRQMieParameters.from_json(['hydrogen', 'neon'], 'parameters.js
 
     FeynmanHibbsOrder
     Identifier
-    JobackRecord
     PureRecord
     BinaryRecord
     SaftVRQMieRecord

diff --git a/docs/theory/eos/properties.md b/docs/theory/eos/properties.md
@@ -60,6 +60,11 @@ Due to different language paradigms, $\text{FeO}_\text{s}$ handles the ideal gas
 
 | Name | definition | ideal gas model required? | residual? |
 |-|:-:|-|-|
+| Total molar weight $MW$ | $\sum_ix_iMW_i$ | no | no |
+| Mass of each component $m_i$ | $n_iMW_i$ | no | no |
+| Total mass $m$ | $\sum_im_i=nMW$ | no | no |
+| Mass density $\rho^{(m)}$ | $\frac{m}{V}$ | no | no |
+| Mass fractions $w_i$ | $\frac{m_i}{m}$ | no | no |
 | Pressure $p$ | $-\left(\frac{\partial A}{\partial V}\right)_{T,n_i}$ |  no | yes |
 | Compressibility factor $Z$ | $\frac{pV}{nRT}$ |  no | yes |
 | Partial derivative of pressure w.r.t. volume | $\left(\frac{\partial p}{\partial V}\right)_{T,n_i}$ |  no | yes |
@@ -85,15 +90,20 @@ Due to different language paradigms, $\text{FeO}_\text{s}$ handles the ideal gas
 | Entropy $S$ | $-\left(\frac{\partial A}{\partial T}\right)_{V,n_i}$ |  yes | yes |
 | Partial derivative of the entropy w.r.t. temperature | $\left(\frac{\partial S}{\partial T}\right)_{V,n_i}$ |  yes | yes |
 | Second partial derivative of the entropy w.r.t. temperature | $\left(\frac{\partial^2 S}{\partial T^2}\right)_{V,n_i}$ |  yes | yes |
-| Molar entropy $s$ | $\frac{S}{n}$ | yes | yes 
+| Molar entropy $s$ | $\frac{S}{n}$ | yes | yes |
+| Specific entropy $s^{(m)}$ | $\frac{S}{m}$ | yes | yes |
 | Enthalpy $H$ | $A+TS+pV$ |  yes | yes |
 | Molar enthalpy $h$ | $\frac{H}{n}$ |  yes | yes |
+| Specific enthalpy $h^{(m)}$ | $\frac{H}{m}$ | yes | yes |
 | Helmholtz energy $A$ | |  yes | yes |
 | Molar Helmholtz energy $a$ | $\frac{A}{n}$ |  yes | yes |
+| Specific Helmholtz energy $a^{(m)}$ | $\frac{A}{m}$ | yes | yes |
 | Internal energy $U$ | $A+TS$ |  yes | yes |
 | Molar internal energy $u$ | $\frac{U}{n}$ |  yes | yes |
+| Specific internal energy $u^{(m)}$ | $\frac{U}{m}$ | yes | yes |
 | Gibbs energy $G$ | $A+pV$ |  yes | yes |
 | Molar Gibbs energy $g$ | $\frac{G}{n}$ |  yes | yes |
+| Specific Gibbs energy $g^{(m)}$ | $\frac{G}{m}$ | yes | yes |
 | Partial molar entropy $s_i$ | $\left(\frac{\partial S}{\partial n_i}\right)_{T,p,n_j}$ | yes | no |
 | Partial molar enthalpy $h_i$ | $\left(\frac{\partial H}{\partial n_i}\right)_{T,p,n_j}$ | yes | no |
 | Joule Thomson coefficient $\mu_\mathrm{JT}$ | $\left(\frac{\partial T}{\partial p}\right)_{H,n_i}$ | yes | no |
@@ -103,21 +113,4 @@ Due to different language paradigms, $\text{FeO}_\text{s}$ handles the ideal gas
 | Thermal expansivity $\alpha_p$ | $-\frac{1}{V}\left(\frac{\partial V}{\partial T}\right)_{p,n_i}$ | yes | no |
 | Grüneisen parameter $\phi$ | $V\left(\frac{\partial p}{\partial U}\right)_{V,n_i}=\frac{v}{c_v}\left(\frac{\partial p}{\partial T}\right)_{v,n_i}=\frac{\rho}{T}\left(\frac{\partial T}{\partial \rho}\right)_{s, n_i}$ | yes | no |
 | (Static) structure factor $S(0)$ | $RT\left(\frac{\partial\rho}{\partial p}\right)_{T,n_i}$ | no | no |
-
-## Additional properties for fluids with known molar weights
-
-If the Helmholtz energy model includes information about the molar weigt $MW_i$ of each species, additional properties are available in $\text{FeO}_\text{s}$
-
-| Name | definition | ideal gas model required? | residual? |
-|-|:-:|-|-|
-| Total molar weight $MW$ | $\sum_ix_iMW_i$ | no | no |
-| Mass of each component $m_i$ | $n_iMW_i$ | no | no |
-| Total mass $m$ | $\sum_im_i=nMW$ | no | no |
-| Mass density $\rho^{(m)}$ | $\frac{m}{V}$ | no | no |
-| Mass fractions $w_i$ | $\frac{m_i}{m}$ | no | no |
-| Specific entropy $s^{(m)}$ | $\frac{S}{m}$ | yes | yes |
-| Specific enthalpy $h^{(m)}$ | $\frac{H}{m}$ | yes | yes |
-| Specific Helmholtz energy $a^{(m)}$ | $\frac{A}{m}$ | yes | yes |
-| Specific internal energy $u^{(m)}$ | $\frac{U}{m}$ | yes | yes |
-| Specific Gibbs energy $g^{(m)}$ | $\frac{G}{m}$ | yes | yes |
-| Speed of sound $c$ | $\sqrt{\left(\frac{\partial p}{\partial\rho^{(m)}}\right)_{S,n_i}}$ | yes | no |
+| Speed of sound $c$ | $\sqrt{\left(\frac{\partial p}{\partial\rho^{(m)}}\right)_{S,n_i}}$ | yes | no |
diff --git a/feos-core/CHANGELOG.md b/feos-core/CHANGELOG.md
@@ -12,6 +12,8 @@ and this project adheres to [Semantic Versioning](https://semver.org/spec/v2.0.0
 - Added `JobackParameters` struct that implements `Parameters` including Python bindings. [#158](https://github.com/feos-org/feos/pull/158)
 - Added `Parameter::from_model_records` as a simpler interface to generate parameters.  [#169](https://github.com/feos-org/feos/pull/169)
 - Added optional `Phase` argument for constructors of dynamic properties of `DataSet`s.  [#174](https://github.com/feos-org/feos/pull/174)
+- Added `molar_weight` method to `Residual` trait. [#177](https://github.com/feos-org/feos/pull/158)
+- Added molar versions for entropy, enthalpy, etc. for residual properties. [#177](https://github.com/feos-org/feos/pull/158)
 
 ### Changed
 - Changed constructors of `Parameter` trait to return `Result`s. [#161](https://github.com/feos-org/feos/pull/161)
@@ -26,11 +28,16 @@ and this project adheres to [Semantic Versioning](https://semver.org/spec/v2.0.0
 - Bubble and dew point iterations will not attempt a second iteration if no solution is found for the given initial pressure. [#166](https://github.com/feos-org/feos/pull/166)
 - Made the binary records in the constructions and getters of the `Parameter` trait optional. [#169](https://github.com/feos-org/feos/pull/169)
 - Changed the second argument of `new_binary` in Python from a `BinaryRecord` to the corresponding binary model record (analogous to the Rust implementation). [#169](https://github.com/feos-org/feos/pull/169)
+- Renamed `c_v` and `c_p` to `isochoric_heat_capacity` and `isobaric_heat_capacity`, respectively, and added prefixes for molar and specific properties. [#177](https://github.com/feos-org/feos/pull/158)
+- `State.helmholtz_energy_contributions` in Python now accepts optional `Contributions`. [#177](https://github.com/feos-org/feos/pull/158)
+- Changed `StateVec` Python getters for entropy and enthalpy to functions that accept optional `Contributions`. [#177](https://github.com/feos-org/feos/pull/158)
+- `PhaseDiagram.to_dict` in Python now accepts optional `Contributions` and includes mass specific properties. [#177](https://github.com/feos-org/feos/pull/158)
 
 ### Removed
 - Removed `EquationOfState` trait. [#158](https://github.com/feos-org/feos/pull/158)
 - Removed ideal gas dependencies from `PureRecord` and `SegmentRecord`. [#158](https://github.com/feos-org/feos/pull/158)
 - Removed Python getter and setter functions and optional arguments for ideal gas records in macros. [#158](https://github.com/feos-org/feos/pull/158)
+- Removed `MolarWeight` trait. [#177](https://github.com/feos-org/feos/pull/158)
 
 ### Fixed
 - The vapor and liquid states in a bubble or dew point iteration are assigned correctly according to the inputs, rather than based on the mole density which can be incorrect for mixtures with large differences in molar weights. [#166](https://github.com/feos-org/feos/pull/166)

diff --git a/feos-core/src/cubic.rs b/feos-core/src/cubic.rs
@@ -8,7 +8,6 @@ use crate::equation_of_state::{Components, HelmholtzEnergy, HelmholtzEnergyDual,
 use crate::parameter::{Identifier, Parameter, ParameterError, PureRecord};
 use crate::si::{GRAM, MOL};
 use crate::state::StateHD;
-use crate::MolarWeight;
 use ndarray::{Array1, Array2};
 use num_dual::DualNum;
 use quantity::si::SIArray1;
@@ -232,9 +231,7 @@ impl Residual for PengRobinson {
     fn contributions(&self) -> &[Box<dyn HelmholtzEnergy>] {
         &self.contributions
     }
-}
 
-impl MolarWeight for PengRobinson {
     fn molar_weight(&self) -> SIArray1 {
         self.parameters.molarweight.clone() * GRAM / MOL
     }

diff --git a/feos-core/src/equation_of_state/mod.rs b/feos-core/src/equation_of_state/mod.rs
@@ -11,14 +11,6 @@ pub use helmholtz_energy::{HelmholtzEnergy, HelmholtzEnergyDual};
 pub use ideal_gas::{DeBroglieWavelength, DeBroglieWavelengthDual, IdealGas};
 pub use residual::{EntropyScaling, Residual};
 
-/// Molar weight of all components.
-///
-/// The trait is required to be able to calculate (mass)
-/// specific properties.
-pub trait MolarWeight {
-    fn molar_weight(&self) -> SIArray1;
-}
-
 /// The number of components that the model is initialized for.
 pub trait Components {
     /// Return the number of components of the model.
@@ -80,9 +72,7 @@ impl<I: IdealGas, R: Residual> Residual for EquationOfState<I, R> {
     fn contributions(&self) -> &[Box<dyn HelmholtzEnergy>] {
         self.residual.contributions()
     }
-}
 
-impl<I, R: MolarWeight> MolarWeight for EquationOfState<I, R> {
     fn molar_weight(&self) -> SIArray1 {
         self.residual.molar_weight()
     }

diff --git a/feos-core/src/equation_of_state/residual.rs b/feos-core/src/equation_of_state/residual.rs
@@ -20,6 +20,11 @@ pub trait Residual: Components + Send + Sync {
     /// of the equation of state.
     fn contributions(&self) -> &[Box<dyn HelmholtzEnergy>];
 
+    /// Molar weight of all components.
+    ///
+    /// Enables calculation of (mass) specific properties.
+    fn molar_weight(&self) -> SIArray1;
+
     /// Evaluate the residual reduced Helmholtz energy $\beta A^\mathrm{res}$.
     fn evaluate_residual<D: DualNum<f64> + Copy>(&self, state: &StateHD<D>) -> D
     where

diff --git a/feos-core/src/joback.rs b/feos-core/src/joback.rs
@@ -164,8 +164,12 @@ impl Joback {
         Self { parameters }
     }
 
-    /// Directly calculates the ideal gas heat capacity from the Joback model.
-    pub fn c_p(&self, temperature: SINumber, molefracs: &Array1<f64>) -> EosResult<SINumber> {
+    /// Directly calculates the molar ideal gas heat capacity from the Joback model.
+    pub fn molar_isobaric_heat_capacity(
+        &self,
+        temperature: SINumber,
+        molefracs: &Array1<f64>,
+    ) -> EosResult<SINumber> {
         let t = temperature.to_reduced(SIUnit::reference_temperature())?;
         let p = &self.parameters;
         let c_p = (molefracs
@@ -255,6 +259,12 @@ mod tests {
         fn contributions(&self) -> &[Box<dyn crate::HelmholtzEnergy>] {
             &[]
         }
+
+        fn molar_weight(&self) -> SIArray1 {
+            SIArray1::from_shape_fn(self.components(), |i| {
+                self.parameters.pure_records[i].molarweight * GRAM / MOL
+            })
+        }
     }
 
     #[test]
@@ -351,7 +361,7 @@ mod tests {
         )?;
         assert!(
             (state
-                .c_p(Contributions::IdealGas)
+                .molar_isobaric_heat_capacity(Contributions::IdealGas)
                 .to_reduced(JOULE / MOL / KELVIN)?
                 - 224.6)
                 .abs()
@@ -384,12 +394,12 @@ mod tests {
             .build()?;
         println!(
             "{} {}",
-            joback.c_p(temperature, &state.molefracs)?,
-            state.c_p(Contributions::IdealGas)
+            joback.molar_isobaric_heat_capacity(temperature, &state.molefracs)?,
+            state.molar_isobaric_heat_capacity(Contributions::IdealGas)
         );
         assert_relative_eq!(
-            joback.c_p(temperature, &state.molefracs)?,
-            state.c_p(Contributions::IdealGas),
+            joback.molar_isobaric_heat_capacity(temperature, &state.molefracs)?,
+            state.molar_isobaric_heat_capacity(Contributions::IdealGas),
             max_relative = 1e-10
         );
         Ok(())
-Original file line number
+Diff line change
@@ Expand Up / @@ -7,6 +7,7 @@ @@
        :maxdepth: 1
        si
+       ideal_gas
        eos
        dft
     ```
@@ Expand Down @@