Heterosegmental Modeling of Long-Chain Molecules and Related Mixtures using PC-SAFT: 1. Polar Compounds

Abstract

A broad range of fatty acids as well as fatty-acid-based, long-chain compounds are synthesized on the basis of triglycerides, which are mainly found in natural fats and oils. These long-chain compounds comprise, for instance, fatty-acid methyl and ethyl esters and fatty aldehydes. Saturated representatives of these individual families are composed of an identical head domain which is connected to an n-alkylic residue that only varies in chain length within a homologous series. In this work, this fact was taken into account for modeling of thermodynamic properties using a heterosegmental approach of the Perturbed Chain Statistical Associating Fluid Theory. For this purpose, the n-alkylic residue within a homologous series was modeled using the pure-component parameters of n-alkanes, whereas the parameters for each identical head domain were universally determined. With this heterosegmental approach, polar interactions among the identical head domains were explicitly taken into account. Due to its group-con...