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Merged
g-bauer merged 3 commits into from
Apr 25, 2022
Merged

Add the gc PC-SAFT eos and functional #12

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e21f0ff
Add the gc PC-SAFT eos and functional
prehner Apr 24, 2022
91c1c07
update README
prehner Apr 24, 2022
db70c29
update README even more
prehner Apr 24, 2022
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9 changes: 5 additions & 4 deletions Cargo.toml
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Original file line number Diff line number Diff line change
Expand Up @@ -16,11 +16,12 @@ categories = ["science"]
crate-type = ["cdylib"]

[dependencies]
quantity = { version = "0.5", features = ["python"] }
feos-core = { git = "https://github.com/feos-org/feos-core", features = ["python"] }
feos-dft = { git = "https://github.com/feos-org/feos-dft", features = ["python"], branch = "v0.2.0" }
quantity = "0.5"
feos-core = "0.2"
feos-dft = "0.2"
feos-pcsaft = { git = "https://github.com/feos-org/feos-pcsaft", features = ["python"] }
feos-pets = { git = "https://github.com/feos-org/feos-pets", features = ["python"], branch = "new_dft_struct" }
feos-gc-pcsaft = { version = "0.1", features = ["python"] }
feos-pets = { git = "https://github.com/feos-org/feos-pets", features = ["python"] }
numpy = { version = "0.16" }
ndarray = { version = "0.15", features=["approx"] }

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3 changes: 2 additions & 1 deletion README.md
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Expand Up @@ -11,8 +11,9 @@ The following models are currently published as part of the `FeOs` framework
|name|description|eos|dft|
|-|-|:-:|:-:|
|[`feos-pcsaft`](https://github.com/feos-org/feos-pcsaft)|perturbed-chain (polar) statistical associating fluid theory|🗸|🗸|
|[`feos-gc-pcsaft`](https://github.com/feos-org/feos-gc-pcsaft)|(heterosegmented) group contribution PC-SAFT|🗸|🗸|

The list is being expanded continuously. Currently under development are implementations of ePC-SAFT, (heterosegmented) group contribution PC-SAFT and equations of state/Helmholtz energy functionals for model fluids like LJ and Mie fluids.
The list is being expanded continuously. Currently under development are implementations of ePC-SAFT and equations of state/Helmholtz energy functionals for model fluids like LJ and Mie fluids.

Other public repositories that implement models within the `FeOs` framework, but are currently not part of the `feos` Python package, are

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135 changes: 95 additions & 40 deletions src/dft.rs
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Expand Up @@ -5,6 +5,8 @@ use feos_dft::interface::*;
use feos_dft::python::*;
use feos_dft::solvation::*;
use feos_dft::*;
use feos_gc_pcsaft::python::PyGcPcSaftFunctionalParameters;
use feos_gc_pcsaft::{GcPcSaftFunctional, GcPcSaftOptions};
use feos_pcsaft::python::PyPcSaftParameters;
use feos_pcsaft::{PcSaftFunctional, PcSaftOptions};
use feos_pets::python::PyPetsParameters;
Expand All @@ -20,84 +22,89 @@ use std::collections::HashMap;
use std::rc::Rc;

pub enum FunctionalVariant {
PcSaftFunctional(PcSaftFunctional),
PetsFunctional(PetsFunctional),
FMTFunctional(FMTFunctional),
PcSaft(PcSaftFunctional),
GcPcSaft(GcPcSaftFunctional),
Pets(PetsFunctional),
Fmt(FMTFunctional),
}

impl From<PcSaftFunctional> for FunctionalVariant {
fn from(f: PcSaftFunctional) -> Self {
Self::PcSaftFunctional(f)
Self::PcSaft(f)
}
}

impl From<GcPcSaftFunctional> for FunctionalVariant {
fn from(f: GcPcSaftFunctional) -> Self {
Self::GcPcSaft(f)
}
}

impl From<PetsFunctional> for FunctionalVariant {
fn from(f: PetsFunctional) -> Self {
Self::PetsFunctional(f)
Self::Pets(f)
}
}

impl From<FMTFunctional> for FunctionalVariant {
fn from(f: FMTFunctional) -> Self {
Self::FMTFunctional(f)
Self::Fmt(f)
}
}

impl HelmholtzEnergyFunctional for FunctionalVariant {
fn subset(&self, component_list: &[usize]) -> DFT<Self> {
match self {
FunctionalVariant::PcSaftFunctional(functional) => {
functional.subset(component_list).into()
}
FunctionalVariant::PetsFunctional(functional) => {
functional.subset(component_list).into()
}
FunctionalVariant::FMTFunctional(functional) => {
functional.subset(component_list).into()
}
FunctionalVariant::PcSaft(functional) => functional.subset(component_list).into(),
FunctionalVariant::GcPcSaft(functional) => functional.subset(component_list).into(),
FunctionalVariant::Pets(functional) => functional.subset(component_list).into(),
FunctionalVariant::Fmt(functional) => functional.subset(component_list).into(),
}
}

fn molecule_shape(&self) -> MoleculeShape {
match self {
FunctionalVariant::PcSaftFunctional(functional) => functional.molecule_shape(),
FunctionalVariant::PetsFunctional(functional) => functional.molecule_shape(),
FunctionalVariant::FMTFunctional(functional) => functional.molecule_shape(),
FunctionalVariant::PcSaft(functional) => functional.molecule_shape(),
FunctionalVariant::GcPcSaft(functional) => functional.molecule_shape(),
FunctionalVariant::Pets(functional) => functional.molecule_shape(),
FunctionalVariant::Fmt(functional) => functional.molecule_shape(),
}
}

fn compute_max_density(&self, moles: &Array1<f64>) -> f64 {
match self {
FunctionalVariant::PcSaftFunctional(functional) => {
functional.compute_max_density(moles)
}
FunctionalVariant::PetsFunctional(functional) => functional.compute_max_density(moles),
FunctionalVariant::FMTFunctional(functional) => functional.compute_max_density(moles),
FunctionalVariant::PcSaft(functional) => functional.compute_max_density(moles),
FunctionalVariant::GcPcSaft(functional) => functional.compute_max_density(moles),
FunctionalVariant::Pets(functional) => functional.compute_max_density(moles),
FunctionalVariant::Fmt(functional) => functional.compute_max_density(moles),
}
}

fn contributions(&self) -> &[Box<dyn FunctionalContribution>] {
match self {
FunctionalVariant::PcSaftFunctional(functional) => functional.contributions(),
FunctionalVariant::PetsFunctional(functional) => functional.contributions(),
FunctionalVariant::FMTFunctional(functional) => functional.contributions(),
FunctionalVariant::PcSaft(functional) => functional.contributions(),
FunctionalVariant::GcPcSaft(functional) => functional.contributions(),
FunctionalVariant::Pets(functional) => functional.contributions(),
FunctionalVariant::Fmt(functional) => functional.contributions(),
}
}

fn ideal_gas(&self) -> &dyn IdealGasContribution {
match self {
FunctionalVariant::PcSaftFunctional(functional) => functional.ideal_gas(),
FunctionalVariant::PetsFunctional(functional) => functional.ideal_gas(),
FunctionalVariant::FMTFunctional(functional) => functional.ideal_gas(),
FunctionalVariant::PcSaft(functional) => functional.ideal_gas(),
FunctionalVariant::GcPcSaft(functional) => functional.ideal_gas(),
FunctionalVariant::Pets(functional) => functional.ideal_gas(),
FunctionalVariant::Fmt(functional) => functional.ideal_gas(),
}
}
}

impl MolarWeight<SIUnit> for FunctionalVariant {
fn molar_weight(&self) -> SIArray1 {
match self {
FunctionalVariant::PcSaftFunctional(functional) => functional.molar_weight(),
FunctionalVariant::PetsFunctional(functional) => functional.molar_weight(),
FunctionalVariant::PcSaft(functional) => functional.molar_weight(),
FunctionalVariant::GcPcSaft(functional) => functional.molar_weight(),
FunctionalVariant::Pets(functional) => functional.molar_weight(),
_ => unimplemented!(),
}
}
Expand All @@ -106,27 +113,30 @@ impl MolarWeight<SIUnit> for FunctionalVariant {
impl FluidParameters for FunctionalVariant {
fn epsilon_k_ff(&self) -> Array1<f64> {
match self {
FunctionalVariant::PcSaftFunctional(functional) => functional.epsilon_k_ff(),
FunctionalVariant::PetsFunctional(functional) => functional.epsilon_k_ff(),
FunctionalVariant::FMTFunctional(functional) => functional.epsilon_k_ff(),
FunctionalVariant::PcSaft(functional) => functional.epsilon_k_ff(),
FunctionalVariant::GcPcSaft(functional) => functional.epsilon_k_ff(),
FunctionalVariant::Pets(functional) => functional.epsilon_k_ff(),
FunctionalVariant::Fmt(functional) => functional.epsilon_k_ff(),
}
}

fn sigma_ff(&self) -> &Array1<f64> {
match self {
FunctionalVariant::PcSaftFunctional(functional) => functional.sigma_ff(),
FunctionalVariant::PetsFunctional(functional) => functional.sigma_ff(),
FunctionalVariant::FMTFunctional(functional) => functional.sigma_ff(),
FunctionalVariant::PcSaft(functional) => functional.sigma_ff(),
FunctionalVariant::GcPcSaft(functional) => functional.sigma_ff(),
FunctionalVariant::Pets(functional) => functional.sigma_ff(),
FunctionalVariant::Fmt(functional) => functional.sigma_ff(),
}
}
}

impl PairPotential for FunctionalVariant {
fn pair_potential(&self, r: &Array1<f64>) -> Array2<f64> {
match self {
FunctionalVariant::PcSaftFunctional(functional) => functional.pair_potential(r),
FunctionalVariant::PetsFunctional(functional) => functional.pair_potential(r),
FunctionalVariant::FMTFunctional(functional) => functional.pair_potential(r),
FunctionalVariant::PcSaft(functional) => functional.pair_potential(r),
FunctionalVariant::Pets(functional) => functional.pair_potential(r),
FunctionalVariant::Fmt(functional) => functional.pair_potential(r),
_ => unimplemented!(),
}
}
}
Expand Down Expand Up @@ -187,6 +197,51 @@ impl PyFunctionalVariant {
))
}

/// (heterosegmented) group contribution PC-SAFT Helmholtz energy functional.
///
/// Parameters
/// ----------
/// parameters: GcPcSaftFunctionalParameters
/// The set of PC-SAFT parameters.
/// fmt_version: FMTVersion, optional
/// The specific variant of the FMT term. Defaults to FMTVersion.WhiteBear
/// max_eta : float, optional
/// Maximum packing fraction. Defaults to 0.5.
/// max_iter_cross_assoc : unsigned integer, optional
/// Maximum number of iterations for cross association. Defaults to 50.
/// tol_cross_assoc : float
/// Tolerance for convergence of cross association. Defaults to 1e-10.
///
/// Returns
/// -------
/// Functional
#[args(
fmt_version = "FMTVersion::WhiteBear",
max_eta = "0.5",
max_iter_cross_assoc = "50",
tol_cross_assoc = "1e-10"
)]
#[staticmethod]
#[pyo3(
text_signature = "(parameters, fmt_version, max_eta, max_iter_cross_assoc, tol_cross_assoc)"
)]
fn gc_csaft(
parameters: PyGcPcSaftFunctionalParameters,
fmt_version: FMTVersion,
max_eta: f64,
max_iter_cross_assoc: usize,
tol_cross_assoc: f64,
) -> Self {
let options = GcPcSaftOptions {
max_eta,
max_iter_cross_assoc,
tol_cross_assoc,
};
Self(Rc::new(
GcPcSaftFunctional::with_options(parameters.0, fmt_version, options).into(),
))
}

/// PeTS Helmholtz energy functional without simplifications
/// for pure components.
///
Expand Down
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