Method for Estimating Activity Coefficients of Target
Components in Poorly Specified Mixtures
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Abstract
Mixtures that contain a known target
component but are otherwise
poorly specified are important in many fields. Previously, the activity
of the target component, which is needed, e.g., to design separation
processes, could not be predicted in such mixtures. A method was developed
to solve this problem. It combines a thermodynamic group contribution
method for the activity coefficient with NMR spectroscopy, which is
used for estimating the nature and amount of the different chemical
groups in the mixture. The knowledge of the component speciation of
the mixture is not required. Test cases that are inspired by bioprocess
engineering applications show that the new method gives surprisingly
good results