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Entropy scaling correlation functions for mixtures#323

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g-bauer merged 3 commits into
feos-org:mainfrom
RolfStierle:main
Dec 4, 2025
Merged

Entropy scaling correlation functions for mixtures#323
g-bauer merged 3 commits into
feos-org:mainfrom
RolfStierle:main

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@RolfStierle

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The PC-SAFT entropy scaling correlation functions handle mixtures correctly: parameter "mixing" corrected.

@prehner

prehner commented Nov 28, 2025

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Thanks! Is this a fix for something that went wrong from 0.8.0 to 0.9.0 (the conversion from ndarray to nalgebra in this case) or something that was just not used so far? I'm a bit lost.

@g-bauer

g-bauer commented Nov 28, 2025

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Yeah this basically broke when rewriting it from ndarray to nalgebra:

let m = (x * &self.params.m).sum(); // <--- was: (*) does matmul, not component_mul in nalgebra
let m = x.dot(&self.params.m); // <--- should be the dot product

Changing pref accordingly to a (row) vector (component multiplication) then requires transposing when calculating the coefficients.

We currently only test pure systems and hence this error was not caught.

@RolfStierle RolfStierle marked this pull request as ready for review November 28, 2025 13:06
@g-bauer g-bauer merged commit baf5330 into feos-org:main Dec 4, 2025
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3 participants