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Add DIPPR correlations for c_p^ig (#211)
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‎CHANGELOG.md‎

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

‎feos-core/CHANGELOG.md‎

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## Unreleased
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### Added
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- 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)
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- Added `NoBinaryModelRecord` for models that do not use binary interaction parameters. [#211](https://github.com/feos-org/feos/pull/211)
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### Changed
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- Made members of `JobackRecord` public. [#206](https://github.com/feos-org/feos/pull/206)
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### Removed
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- Removed `JobackParameters` and `JobackBinaryRecord`. [#204](https://github.com/feos-org/feos/pull/204)
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- Moved the remaining implementation of `Joback` to `feos`. [#204](https://github.com/feos-org/feos/pull/204)
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## [0.5.1] - 2023-11-23
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### Fixed
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- Aligned how binary segment records are treated in Rust and Python. [#200](https://github.com/feos-org/feos/pull/200)

‎feos-core/src/lib.rs‎

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

‎feos-core/src/parameter/mod.rs‎

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

‎feos-core/src/python/mod.rs‎

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pub mod cubic;
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mod equation_of_state;
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pub mod joback;
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pub mod parameter;
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mod phase_equilibria;
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mod state;

‎feos-core/src/python/parameter/mod.rs‎

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use crate::impl_json_handling;
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use crate::parameter::{BinaryRecord, ChemicalRecord, Identifier, ParameterError};
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use pyo3::exceptions::PyRuntimeError;
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use crate::parameter::{
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BinaryRecord, ChemicalRecord, Identifier, NoBinaryModelRecord, ParameterError,
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};
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use pyo3::exceptions::{PyRuntimeError, PyTypeError};
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use pyo3::prelude::*;
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impl From<ParameterError> for PyErr {
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};
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}
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#[pyclass(name = "NoBinaryModelRecord")]
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#[derive(Clone)]
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pub struct PyNoBinaryModelRecord(pub NoBinaryModelRecord);
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impl_binary_record!(NoBinaryModelRecord, PyNoBinaryModelRecord);
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/// Create a record for a binary segment interaction parameter.
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///
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/// Parameters
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#[macro_export]
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macro_rules! impl_parameter {
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($parameter:ty, $py_parameter:ty, $py_model_record:ty, $py_binary_model_record:ty) => {
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($parameter:ty, $py_parameter:ty, $py_model_record:ty) => {
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impl_parameter!($parameter, $py_parameter, $py_model_record, PyNoBinaryModelRecord);
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};
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($parameter:ty, $py_parameter:ty, $py_model_record:ty, $py_binary_model_record:ty) => {
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#[pymethods]
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impl $py_parameter {
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/// Creates parameters from records.

‎feos-derive/src/components.rs‎

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}
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} else {
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quote! {
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Self::#name(residual) => Self::#name(residual.subset(component_list))
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Self::#name(residual) => Self::#name(residual.subset(component_list).into())
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}
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}
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});

‎parameters/ideal_gas/README.md‎

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# Parameters for ideal gas models
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This directory contains files with parameters for different models for ideal gas heat capacities.
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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.
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## DIPPR correlations
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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.
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|file|description|publication(s)|
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|-|-|:-:|
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[`poling2000.json`](poling2000.json) | correlation parameters published in "The Properties of Gases and Liquids, 5th edition" | |
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## Joback group-contribution model
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|file|description|publication(s)|
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|-|-|:-:|
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[`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)|

parameters/joback/joback1987.json renamed to parameters/ideal_gas/joback1987.json

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parameters/joback/literature.bib renamed to parameters/ideal_gas/literature.bib

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issn = {0098-6445},
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publisher = {Taylor {\&} Francis},
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doi = {10.1080/00986448708960487}
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}
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@book{poling2000,
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title = {The Properties of Gases and Liquids 5E},
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author = {Poling, B.E. and Prausnitz, J.M. and O'Connell, J.P.},
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isbn = {9780071499996},
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lccn = {00061622},
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series = {McGraw Hill professional},
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year = {2000},
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publisher = {McGraw Hill LLC}
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}

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