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Merged
prehner merged 5 commits into from
Jan 27, 2023
Merged

Group contribution method for binary interaction parameters #104

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bf56d5c
Group contribution method for binary interaction parameters
prehner Jan 7, 2023
89063d7
add changelog entry
prehner Jan 7, 2023
f20a1ec
not a big fan of how rust-analyzer does imports
prehner Jan 7, 2023
c056a01
Fixes for UV and SAFTVRQMie
prehner Jan 7, 2023
01348c7
other combination rule and test for kij
prehner Jan 27, 2023
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other combination rule and test for kij
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@prehner
prehner committed Jan 27, 2023
commit 01348c7a771ce09e730081691c58f250a95adf51
45 changes: 40 additions & 5 deletions src/pcsaft/parameters.rs
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Original file line number Diff line number Diff line change
Expand Up @@ -255,11 +255,11 @@ impl From<PcSaftBinaryRecord> for f64 {

impl<T: Copy + ValueInto<f64>> FromSegmentsBinary<T> for PcSaftBinaryRecord {
fn from_segments_binary(segments: &[(Self, T, T)]) -> Result<Self, ParameterError> {
let k_ij = segments
.iter()
.map(|(br, n1, n2)| br.k_ij * (*n1).value_into().unwrap() * (*n2).value_into().unwrap())
.sum();
Ok(Self { k_ij })
let (k_ij, n) = segments.iter().fold((0.0, 0.0), |(k_ij, n), (br, n1, n2)| {
let nab = (*n1).value_into().unwrap() * (*n2).value_into().unwrap();
(k_ij + br.k_ij * nab, n + nab)
});
Ok(Self { k_ij: k_ij / n })
}
}

Expand Down Expand Up @@ -523,6 +523,7 @@ impl std::fmt::Display for PcSaftParameters {
pub mod utils {
use super::*;
use feos_core::joback::JobackRecord;
use feos_core::parameter::{BinaryRecord, ChemicalRecord, SegmentRecord};
use std::sync::Arc;

pub fn propane_parameters() -> Arc<PcSaftParameters> {
Expand Down Expand Up @@ -733,4 +734,38 @@ pub mod utils {
serde_json::from_str(binary_json).expect("Unable to parse json.");
Arc::new(PcSaftParameters::new_binary(binary_record, None))
}

#[test]
pub fn test_kij() -> Result<(), ParameterError> {
let ch3: String = "CH3".into();
let ch2: String = "CH2".into();
let oh = "OH".into();
let propane = ChemicalRecord::new(
Default::default(),
vec![ch3.clone(), ch2.clone(), ch3.clone()],
None,
);
let ethanol = ChemicalRecord::new(Default::default(), vec![ch3, ch2, oh], None);
let segment_records = SegmentRecord::from_json("parameters/pcsaft/sauer2014_homo.json")?;
let kij = [("CH3", "OH", -0.2), ("CH2", "OH", -0.1)];
let binary_segment_records = kij
.iter()
.map(|&(id1, id2, k_ij)| {
BinaryRecord::new(id1.into(), id2.into(), PcSaftBinaryRecord { k_ij })
})
.collect();
let params = PcSaftParameters::from_segments(
vec![propane, ethanol],
segment_records,
Some(binary_segment_records),
)?;
let k_ij = &params.binary_records;
assert_eq!(k_ij[[0, 0]].k_ij, 0.0);
assert_eq!(k_ij[[0, 1]].k_ij, -0.5 / 9.);
assert_eq!(k_ij[[1, 0]].k_ij, -0.5 / 9.);
assert_eq!(k_ij[[1, 1]].k_ij, 0.0);
println!("{k_ij}");

Ok(())
}
}