Application of NEAT for determining the composition dependence of activity coefficients in poorly specified mixtures

Abstract

Poorly specified mixtures, of which the composition is only partially known, are important in many fields. In a recent work of our group, the method NEAT for estimating activity coefficients of target components in such mixtures was introduced. In the present work, it is shown that based on a single NMR analysis of a poorly specified mixture not only the activity coefficient of the target component in that mixture but also its composition dependence can be predicted with NEAT. Hence, based on a single NMR analysis, the activity coefficient of the target component in many mixtures can be predicted with NEAT. This is possible, if the unknown part of the mixture remains unchanged, which is the case e.g. when the target component is selectively removed or when a known solvent is added or removed. The approach is successfully tested using several aqueous test mixtures.