Journal
CHEMICAL ENGINEERING SCIENCE
Volume 159, Issue -, Pages 58-68Publisher
PERGAMON-ELSEVIER SCIENCE LTD
DOI: 10.1016/j.ces.2016.05.027
Keywords
Computer-aided ionic liquid design; COSMO-SAC; Group contribution; MINLP; Separation process; CO2 absorption
Categories
Funding
- National Natural Sciences Foundation of China [U1462123]
- PetroChina Innovation Foundation
- Major State Basic Research Development Program of China [2012CB720502]
- 111 Project [B08021]
Ask authors/readers for more resources
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 a-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. (C) 2016 Elsevier Ltd. All rights reserved.
Authors
I am an author on this paper
Click your name to claim this paper and add it to your profile.
Reviews
Recommended
No Data Available