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

Fabian Jirasek, Jakob Burger, Hans Hasse

Research output: Contribution to journalArticlepeer-review

6 Scopus citations

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.

Original languageEnglish
Article number115161
JournalChemical Engineering Science
Volume208
DOIs
StatePublished - 23 Nov 2019

Keywords

  • Activity coefficients
  • NEAT
  • NMR spectroscopy
  • Unknown composition
  • Varying composition

Fingerprint

Dive into the research topics of 'Application of NEAT for determining the composition dependence of activity coefficients in poorly specified mixtures'. Together they form a unique fingerprint.

Cite this