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Article

High-Throughput Computational Screening of Ionic Liquids for Butadiene and Butene Separation

by 1, 2, 1,3, 2,* and 1,2,*
1
Process Systems Engineering, Otto-von-Guericke University Magdeburg, Universitätsplatz 2, D-39106 Magdeburg, Germany
2
Process Systems Engineering, Max Planck Institute for Dynamics of Complex Technical Systems, Sandtorstr. 1, D-39106 Magdeburg, Germany
3
School of Chemical Engineering, East China University of Science and Technology, 130 Meilong Road, Shanghai 200237, China
*
Authors to whom correspondence should be addressed.
Academic Editor: Giancarlo Cravotto
Processes 2022, 10(1), 165; https://doi.org/10.3390/pr10010165
Received: 22 December 2021 / Revised: 5 January 2022 / Accepted: 13 January 2022 / Published: 15 January 2022
(This article belongs to the Special Issue Redesign Processes in the Age of the Fourth Industrial Revolution)
The separation of 1,3-butadiene (1,3-C4H6) and 1-butene (n-C4H8) is quite challenging due to their close boiling points and similar molecular structures. Extractive distillation (ED) is widely regarded as a promising approach for such a separation task. For ED processes, the selection of suitable entrainer is of central importance. Traditional ED processes using organic solvents suffer from high energy consumption. To tackle this issue, the utilization of ionic liquids (ILs) can serve as a potential alternative. In this work, a high-throughput computational screening of ILs is performed to find proper entrainers, where 36,260 IL candidates comprising of 370 cations and 98 anions are involved. COSMO-RS is employed to calculate the infinite dilution extractive capacity and selectivity of the 36,260 ILs. In doing so, the ILs that satisfy the prespecified thermodynamic criteria and physical property constraints are identified. After the screening, the resulting IL candidates are sent for rigorous process simulation and design. 1,2,3,4,5-pentamethylimidazolium methylcarbonate is found to be the optimal IL solvent. Compared with the benchmark ED process where the organic solvent N-methyl-2-pyrrolidone is adopted, the energy consumption is reduced by 26%. As a result, this work offers a new IL-based ED process for efficient 1,3-C4H6 production. View Full-Text
Keywords: butadiene/butene separation; ionic liquid; high-throughput screening; extractive distillation; COSMO-RS butadiene/butene separation; ionic liquid; high-throughput screening; extractive distillation; COSMO-RS
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MDPI and ACS Style

Qin, H.; Wang, Z.; Song, Z.; Zhang, X.; Zhou, T. High-Throughput Computational Screening of Ionic Liquids for Butadiene and Butene Separation. Processes 2022, 10, 165. https://doi.org/10.3390/pr10010165

AMA Style

Qin H, Wang Z, Song Z, Zhang X, Zhou T. High-Throughput Computational Screening of Ionic Liquids for Butadiene and Butene Separation. Processes. 2022; 10(1):165. https://doi.org/10.3390/pr10010165

Chicago/Turabian Style

Qin, Hao, Zihao Wang, Zhen Song, Xiang Zhang, and Teng Zhou. 2022. "High-Throughput Computational Screening of Ionic Liquids for Butadiene and Butene Separation" Processes 10, no. 1: 165. https://doi.org/10.3390/pr10010165

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