期刊
CHEMICAL ENGINEERING SCIENCE
卷 162, 期 -, 页码 364-374出版社
PERGAMON-ELSEVIER SCIENCE LTD
DOI: 10.1016/j.ces.2016.12.023
关键词
Ionic liquids; Computer-aided molecular design; Simulated annealing; Genetic algorithm; Extractive separation
资金
- National Natural Science Foundation of China (NSFC) [U1462123, 21576081]
- Major State Basic Research Development Program of China (973 Program) [2012CB720502]
- PetroChina Innovation Foundation
- Fundamental Research Funds for the Central Universities of China
- 111 Project [B08021]
A computer-aided ionic liquid design (CAILD) framework is presented to identify optimal structures of ionic liquids (ILs) for specific separation processes. The design task is formulated as an optimization problem with the objective of maximizing the IL separation performance. In order to result in ILs with high practical application potential, constraints on their physicochemical properties are considered in CAILD. IL candidates are represented by rooted trees, which facilitate the prediction of their a-profiles and cavity volumes from the COSMO-GC-IL method proposed in the first part of this work. A mixed simulated annealing-genetic algorithm (MSAGA) algorithm is developed and used for solving the optimization-based CAILD problem. The proposed CAILD framework is tested to design ILs for two extraction processes, i.e., separation of benzene-cyclohexane and heptane-thiophene. The result demonstrates that MSAGA can reliably and efficiently solve the problem and the finally identified ILs show improved separation performance than literature-reported ones. (C) 2016 Elsevier Ltd. All rights reserved.
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