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Add transport property calculations

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Alex Selimov 2026-03-29 19:17:33 -04:00
parent 6d9175aa48
commit aa4e870775
1 changed files with 165 additions and 0 deletions
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165
src/properties/transport_fit.rs
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@ -4,6 +4,26 @@ pub struct SpeciesTransportData {
pub conductivities: Vec<TransportFit>, pub conductivities: Vec<TransportFit>,
} }
impl SpeciesTransportData {
pub fn viscosity_at(&self, temp: f64) -> f64 {
let i_viscosity = self
.viscosities
.iter()
.rposition(|viscosity| temp > viscosity.temp_range.0)
.unwrap_or(0);
self.viscosities[i_viscosity].compute(temp)
}
pub fn conductivity_at(&self, temp: f64) -> f64 {
let i_conductivity = self
.conductivities
.iter()
.rposition(|conductivity| temp > conductivity.temp_range.0)
.unwrap_or(0);
self.conductivities[i_conductivity].compute(temp)
}
}
pub struct TransportFit { pub struct TransportFit {
pub temp_range: (f64, f64), pub temp_range: (f64, f64),
pub a: f64, pub a: f64,
@ -11,3 +31,148 @@ pub struct TransportFit {
pub c: f64, pub c: f64,
pub d: f64, pub d: f64,
} }
impl TransportFit {
pub fn compute(&self, temp: f64) -> f64 {
let inv_temp = 1.0 / temp;
self.a * temp.ln() + self.b * inv_temp + self.c * inv_temp * inv_temp + self.d
}
}
#[cfg(test)]
mod test {
use crate::{
assert_delta,
properties::transport_fit::{SpeciesTransportData, TransportFit},
};
#[test]
fn test_transport_fit_compute() {
let fit = TransportFit {
temp_range: (1.0, 2.0),
a: 10.0,
b: 20.0,
c: 30.0,
d: 40.0,
};
assert_delta!(fit.compute(1.0), 90.0, 1e-12);
}
#[test]
fn test_calc_transport_properties() {
let viscosities = vec![
TransportFit {
temp_range: (1.0, 100.0),
a: 10.0,
b: 20.0,
c: 30.0,
d: 40.0,
},
TransportFit {
temp_range: (100.0, 200.0),
a: 1.0,
b: 2.0,
c: 3.0,
d: 4.0,
},
];
let conductivities = vec![
TransportFit {
temp_range: (1.0, 100.0),
a: 10.0,
b: 20.0,
c: 30.0,
d: 40.0,
},
TransportFit {
temp_range: (100.0, 200.0),
a: 1.0,
b: 2.0,
c: 3.0,
d: 4.0,
},
];
let data = SpeciesTransportData {
viscosities,
conductivities,
name: "".to_string(),
};
assert_delta!(
data.conductivity_at(0.5),
data.conductivities[0].compute(0.5),
1e-12
);
assert_delta!(
data.conductivity_at(1.0),
data.conductivities[0].compute(1.0),
1e-12
);
assert_delta!(
data.conductivity_at(50.0),
data.conductivities[0].compute(50.0),
1e-12
);
assert_delta!(
data.conductivity_at(100.0),
data.conductivities[0].compute(100.0),
1e-12
);
assert_delta!(
data.conductivity_at(100.0 + 1e-12),
data.conductivities[1].compute(100.0 + 1e-12),
1e-12
);
assert_delta!(
data.conductivity_at(200.0),
data.conductivities[1].compute(200.0),
1e-12
);
assert_delta!(
data.conductivity_at(500.0),
data.conductivities[1].compute(500.0),
1e-12
);
assert_delta!(
data.viscosity_at(0.5),
data.viscosities[0].compute(0.5),
1e-12
);
assert_delta!(
data.viscosity_at(1.0),
data.viscosities[0].compute(1.0),
1e-12
);
assert_delta!(
data.viscosity_at(50.0),
data.viscosities[0].compute(50.0),
1e-12
);
assert_delta!(
data.viscosity_at(100.0),
data.viscosities[0].compute(100.0),
1e-12
);
assert_delta!(
data.viscosity_at(100.0 + 1e-12),
data.viscosities[1].compute(100.0 + 1e-12),
1e-12
);
assert_delta!(
data.viscosity_at(200.0),
data.viscosities[1].compute(200.0),
1e-12
);
assert_delta!(
data.viscosity_at(500.0),
data.viscosities[1].compute(500.0),
1e-12
);
}
}