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Entropy scaling parameters for homo GC #30

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g-bauer merged 11 commits into from
Apr 14, 2022
Merged

Entropy scaling parameters for homo GC #30

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e2a6aef
Add segment based parameters for entropy scaling of viscosity
g-bauer Mar 11, 2022
cac170b
Changes based on changes in core
g-bauer Mar 11, 2022
b2cf179
Added translation of GC parameter of viscosity
g-bauer Mar 11, 2022
b34e004
Fixed wrong parameters and shift value
g-bauer Mar 11, 2022
1c7bfd9
refactored reference for thermal conductivity
g-bauer Apr 11, 2022
03f3a62
Removed unused references
g-bauer Apr 11, 2022
17262a7
Added parameters of Loetgering-Lin 2015 paper to bibtex file and readme
g-bauer Apr 12, 2022
77644e5
Updated changelog
g-bauer Apr 12, 2022
7c8f45d
removed unused import
g-bauer Apr 12, 2022
7347019
Update dependencies in build_wheel to github
g-bauer Apr 12, 2022
1367124
Fix clippy lints (#37)
prehner Apr 14, 2022
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refactored reference for thermal conductivity
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@g-bauer
g-bauer committed Apr 11, 2022
commit 1c7bfd920919b587dec0936e6492849ab204d30f
145 changes: 82 additions & 63 deletions src/eos/mod.rs
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Original file line number Diff line number Diff line change
Expand Up @@ -161,6 +161,23 @@ fn omega22(t: f64) -> f64 {
- 6.435e-4 * t.powf(0.14874) * (18.0323 * t.powf(-0.76830) - 7.27371).sin()
}

#[inline]
fn chapman_enskog_thermal_conductivity(
temperature: SINumber,
molarweight: SINumber,
m: f64,
sigma: f64,
epsilon_k: f64,
) -> SINumber {
let t = temperature.to_reduced(KELVIN).unwrap();
0.083235 * (t * m / molarweight.to_reduced(GRAM / MOL).unwrap()).sqrt()
/ sigma.powi(2)
/ omega22(t / epsilon_k)
* WATT
/ METER
/ KELVIN
}

impl EntropyScaling<SIUnit> for PcSaft {
fn viscosity_reference(
&self,
Expand Down Expand Up @@ -261,48 +278,7 @@ impl EntropyScaling<SIUnit> for PcSaft {
Ok(a + b * s - c * (1.0 - s.exp()) * s.powi(2) - d * s.powi(4) - e * s.powi(8))
}

// fn thermal_conductivity_reference(
// &self,
// state: &State<SIUnit, E>,
// ) -> EosResult<SINumber> {
// if self.components() != 1 {
// return Err(EosError::IncompatibleComponents(self.components(), 1));
// }
// let p = &self.parameters;
// let res: Array1<SINumber> = (0..self.components())
// .map(|i| {
// let tr = (temperature / p.epsilon_k[i] / KELVIN)
// .into_value()
// .unwrap();
// let cp = State::critical_point_pure(&state.eos, Some(state.temperature)).unwrap();
// let s_res_cp_reduced = cp
// .entropy(Contributions::ResidualNvt)
// .to_reduced(SIUnit::reference_entropy())
// .unwrap();
// let s_res_reduced = cp
// .entropy(Contributions::ResidualNvt)
// .to_reduced(SIUnit::reference_entropy())
// .unwrap();
// let ref_ce = 0.083235
// * ((temperature / KELVIN).into_value().unwrap()
// / (p.molarweight[0]
// / p.m[0]))
// .sqrt()
// / p.sigma[0]
// / p.sigma[0]
// / omega22(tr)
// * p.m[0];
// let alpha_visc = (-s_res_reduced / s_res_cp_reduced).exp();
// let ref_ts = (-0.0167141 * tr / p.m[0] + 0.0470581 * (tr / p.m[0]).powi(2))
// * (p.m[0] * p.m[0] * p.sigma[i].powi(3) * p.epsilon_k[0])
// / 100000.0;
// (ref_ce + ref_ts * alpha_visc) * WATT / METER / KELVIN
// })
// .collect();
// Ok(res[0])
// }

// Equation 11 of DOI: 10.1021/acs.iecr.9b03998
// Equation 4 of DOI: 10.1021/acs.iecr.9b04289
fn thermal_conductivity_reference(
&self,
temperature: SINumber,
Expand All @@ -313,38 +289,81 @@ impl EntropyScaling<SIUnit> for PcSaft {
return Err(EosError::IncompatibleComponents(self.components(), 1));
}
let p = &self.parameters;
let mws = self.molar_weight();
let state = State::new_nvt(&Rc::new(Self::new(p.clone())), temperature, volume, moles)?;
let res: Array1<SINumber> = (0..self.components())
.map(|i| {
let tr = (temperature / p.epsilon_k[i] / KELVIN)
.into_value()
.unwrap();
let ce = 83.235
* f64::powf(10.0, -1.5)
* ((temperature / KELVIN).into_value().unwrap() / p.molarweight[0] * p.m[0])
.sqrt()
/ (p.sigma[0] * p.sigma[0])
/ omega22(tr);
ce * WATT / METER / KELVIN
+ state.density
* self
.diffusion_reference(temperature, volume, moles)
.unwrap()
* self
.diffusion_correlation(
state
.molar_entropy(Contributions::ResidualNvt)
.to_reduced(SIUnit::reference_molar_entropy())
.unwrap(),
&state.molefracs,
)
.unwrap()
* (state.c_v(Contributions::Total) - 1.5 * RGAS)
let s_res_reduced = state
.molar_entropy(Contributions::ResidualNvt)
.to_reduced(RGAS)
.unwrap()
/ p.m[i];
let ref_ce = chapman_enskog_thermal_conductivity(
temperature,
mws.get(i),
p.m[i],
p.sigma[i],
p.epsilon_k[i],
);
let alpha_visc = (-s_res_reduced / -0.5).exp();
let ref_ts = (-0.0167141 * tr / p.m[i] + 0.0470581 * (tr / p.m[i]).powi(2))
* (p.m[i] * p.m[i] * p.sigma[i].powi(3) * p.epsilon_k[i])
* 1e-5
* WATT
/ METER
/ KELVIN;
ref_ce + ref_ts * alpha_visc
})
.collect();
Ok(res[0])
}

// // Equation 11 of DOI: 10.1021/acs.iecr.9b03998
// fn thermal_conductivity_reference(
// &self,
// temperature: SINumber,
// volume: SINumber,
// moles: &SIArray1,
// ) -> EosResult<SINumber> {
// if self.components() != 1 {
// return Err(EosError::IncompatibleComponents(self.components(), 1));
// }
// let p = &self.parameters;
// let state = State::new_nvt(&Rc::new(Self::new(p.clone())), temperature, volume, moles)?;
// let res: Array1<SINumber> = (0..self.components())
// .map(|i| {
// let tr = (temperature / p.epsilon_k[i] / KELVIN)
// .into_value()
// .unwrap();
// let ce = 83.235
// * f64::powf(10.0, -1.5)
// * ((temperature / KELVIN).into_value().unwrap() / p.molarweight[0] * p.m[0])
// .sqrt()
// / (p.sigma[0] * p.sigma[0])
// / omega22(tr);
// ce * WATT / METER / KELVIN
// + state.density
// * self
// .diffusion_reference(temperature, volume, moles)
// .unwrap()
// * self
// .diffusion_correlation(
// state
// .molar_entropy(Contributions::ResidualNvt)
// .to_reduced(SIUnit::reference_molar_entropy())
// .unwrap(),
// &state.molefracs,
// )
// .unwrap()
// * (state.c_v(Contributions::Total) - 1.5 * RGAS)
// })
// .collect();
// Ok(res[0])
// }

fn thermal_conductivity_correlation(&self, s_res: f64, x: &Array1<f64>) -> EosResult<f64> {
if self.components() != 1 {
return Err(EosError::IncompatibleComponents(self.components(), 1));
Expand Down