Enforce the limitations of the homo gc method for PC-SAFT more strictly#88
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Enforce the limitations of the homo gc method for PC-SAFT more strictly#88
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g-bauer
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Dec 13, 2022
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This PR excludes additional molecules from the homo GC method when using integer inputs. Previously molecules were allowed that had multiple occurrences of the same polar or associating group or one polar and one associating group. Both of these cases are now disabled, because they extrapolate to fluids for which the combination rules were not designed/validated.
There are still molecules allowed that were not part of the parameter estimation, e.g., secondary and tertiary alcohols and alkenols. In particular for the latter the GC method can be assumed to extrapolate adequately robustly and the combination rules are unproblematic.