Computer-aided ionic liquid design for separation processes based on group contribution method and COSMO-SAC model. (23rd February 2017)

• Record Type: Journal Article
• Authors: Peng, Daili; Zhang, Jianan; Cheng, Hongye; Chen, Lifang; Qi, Zhiwen
• Is Part Of: Chemical engineering science. Volume 159(2017)
• Page Start: 58
• Page End: 68
• Publication Date: 2017-02-23
• Subjects: Computer-aided ionic liquid design -- COSMO-SAC -- Group contribution -- MINLP -- Separation process -- CO2 absorption; Chemical engineering -- Periodicals; Génie chimique -- Périodiques; Chemical engineering; Periodicals; Electronic journals; 660
• DOI: 10.1016/j.ces.2016.05.027
• Languages: English
• ISSNs: 0009-2509

Abstract

Abstract: For design of ionic liquid (IL) solvents for a specific separation process, a computer-aided ionic liquid design (CAILD) method based on multi-scale simulations is presented. A new group contribution based approach GC-COSMO for ILs is established for estimating the σ -profiles and cavity volumes of cations, where ILs are structured by three parts, i.e., one anion, one cation skeleton, and substituents on cation skeleton. Prediction models, including the COSMO-SAC model for thermodynamic properties and semi-empirical models for physical properties, are integrated into a computational IL design framework. A mixed-integer nonlinear programming (MINLP) problem is then formulated to optimize the separation performance combing the constraints of structural feasibility and physical properties. The optimal IL solvents are identified using a deterministic optimization method with branch and bound algorithm. The CAILD method is successfully tested for two typical separation examples, i.e. extraction of benzene from cyclohexane and post-combustion CO2 capture. Graphical abstract: Highlights: 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.