Computer-aided ionic liquid design for separation processes based on group contribution method and COSMO-SAC model

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• 作者：Daili Peng ; Jianan Zhang ; Hongye Cheng ; Lifang Chen ; ^{lchen@ecust.edu.cn} ; Zhiwen Qi ; ^{zwqi@ecust.edu.cn}
• 关键词：Computer-aided ionic liquid design ; COSMO-SAC ; Group contribution ; MINLP ; Separation process ; CO2 absorption
• 刊名：Chemical Engineering Science
• 出版年：2017
• 出版时间：23 February 2017
• 年：2017
• 卷：159
• 期：Complete
• 页码：58-68
• 全文大小：1402 K
• 卷排序：159

文摘

A computer-aided ionic liquid design methodology (CAILD) is developed. Extended GC-COSMO is established to estimate σ-profile and cavity volume of an ionic liquid. Contribution parameters of 61 cation groups are regressed and validated. The CAILD methodology is tested by examples of extraction and absorption.