Computer-aided framework for pure component properties and phase equilibria prediction for organic systems

Abstract

This paper presents the current state of the creation of a computer-aided framework using hybrid models for property prediction in organic systems: GC + models have been developed for the automatic generation of missing group contributions (for pure compound property prediction) and for the generation of missing group interaction parameters for mixture property prediction models (UNIFAC-CI). Emphasis is given to the increase of the applicability range, including VLE calculations for mixtures (UNIFAC-CI) and accurate models for pure component property prediction of stereoisomers. The development of these hybrid models is based on connectivity indices (CI) and molecular simulation methods.