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- Zeng, Shaojuan, et al. Show all 6 Authors
- Green chemistry 2010 v.12 no.7 pp. 1263-1273
- acetonitrile; bromides; chemical structure; chlorides; distillation; energy; green chemistry; hydrogen bonding; ionic liquids; microstructure; polymerization; prediction; process design; screening; solubility; temperature; thermodynamic models
- ... A multi-scale simulation method is proposed to enable screening of ionic liquids (ILs) as entrainers in extractive distillation. The 1,3-butadiene production process with acetonitrile (ACN) was chosen as a research case to validate the feasibility of the methodology. Ab initio calculations were first carried out to further understand the influence of ionic liquids on the selectivity of ACN and the ...