Evaluation of thermophysical data, COSMO-SAC predictions, and feed simplifications for aromatic extraction process simulation using ionic liquid [EMIM][NTf2]
Journal
AIChE Journal
Journal Volume
69
Journal Issue
2
Date Issued
2023-02-01
Author(s)
Abstract
Ionic liquids (ILs) are promising alternatives to conventional solvents for selective separation of aromatics from hydrocarbon mixtures, and their implementations depend on economic feasibility demonstrated by process simulation. Prior process modeling studies typically assume simplified hydrocarbon feeds or use the COSMO-SAC predictive model. Our goal is to evaluate how feed simplifications and COSMO-SAC predictions impact process modeling. We collect experimental data for 1-Ethyl-3-methylimidazolium bis(trifluoromethylsulfonyl)imide ([EMIM][NTf2]) from the ILThermo database to regress UNIQUAC model binary interaction parameters for 17 hydrocarbons. We find that feed simplifications tend to significantly underpredict process energy requirements and fail to reveal important details in the extractive distillation section of the process. COSMO-SAC predictions underpredict activity coefficient of aliphatics in [EMIM][NTf2] by a large margin, which leads to lower aromatic-aliphatic selectivities and overprediction of process energy requirements. It is significant enough to lead to the conclusion of process infeasibility in the case of [EMIM][NTf2].
Subjects
aromatic extraction | COSMO-SAC | ionic liquids | novel separations | process modeling
SDGs
Publisher
WILEY
Type
journal article