Fix the handling of association records in combination with induced association in PC-SAFT #264
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…ssociation in PC-SAFT
g-bauer
approved these changes
Dec 18, 2024
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Thanks to @bbbursik for discovering the bug
The problem
in the existing code
#[serde(flatten)]would invalidate the entire association record ifkappa_abandepsilon_k_abwere not both given. This is a problem for an induced association mixture, where one component hasnb!=0but no association parameters, because those are only adjusted to pure component properties. The mixture would then not be able to describe the induced association, because thenbis essentially eliminated.The solution
kappa_abandepsilon_k_abare optional, so#[serde(flatten)]will always be able to deserialize thePcSaftAssocationRecordstruct. Induced association is calculated properly if binary association parameters are present. If there are no binary parameters for a certain combination of molecules, combining rules are NOT used, instead the association energy is set to 0, effectively treating the molecules as non-associating (with each other).