Screening of deep eutectic solvent for butadiene separation: Computational thermodynamics and process simulation

IF 9 1区工程技术 Q1 ENGINEERING, CHEMICAL

Separation and Purification Technology Pub Date : 2025-01-15 DOI:10.1016/j.seppur.2025.131549

Baowei Niu , Xijun Wang , Yanlei Song , Li Xia , Shuguang Xiang

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引用次数: 0

Abstract

1,3-Butadiene is an important organic chemical, most widely sourced from the extraction of C4 fractions, which are by-products of ethylene cracking units. The choice of extractant significantly affects product quality. Traditional extractants for butadiene extraction may have issues such as high cost, large consumption, and environmental pollution. Therefore, a green solvent is needed to resolve the existing problems. In this study, the Data Envelopment Analysis (DEA) method was first used to comprehensively evaluate 20 organic solvents and 36 deep eutectic solvents (DESs). Six extractants with comprehensive evaluation scores above 0.9 were identified, with ChCl:Ur(1:2) having the highest evaluation score. Secondly, the interaction energy between the extractant and the butadiene system was calculated to analyze the feasibility of separating butadiene from a mechanistic perspective. Finally, a butadiene extraction process using ChCl:Ur(1:2) was established. A butadiene mass fraction of 99.70% was obtained, proving the good extraction performance of ChCl:Ur(1:2) for butadiene. Compared to the process using acetonitrile as the extractant, energy consumption was reduced by 10.6%. This highlights the advantages of ChCl:Ur(1:2).

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丁二烯分离用深共熔溶剂的筛选：计算热力学和过程模拟

1,3-丁二烯是一种重要的有机化学品，最广泛的来源是乙烯裂解装置副产品 C4 馏分的萃取。萃取剂的选择对产品质量有很大影响。传统的丁二烯萃取剂可能存在成本高、消耗量大和环境污染等问题。因此，需要一种绿色溶剂来解决现有问题。本研究首先采用数据包络分析法（DEA）对 20 种有机溶剂和 36 种深共晶溶剂（DES）进行了综合评价。最终确定了 6 种综合评价得分高于 0.9 的萃取剂，其中 ChCl:Ur(1:2) 的评价得分最高。其次，计算了萃取剂与丁二烯体系之间的相互作用能，从机理角度分析了分离丁二烯的可行性。最后，建立了使用 ChCl:Ur(1:2) 的丁二烯萃取工艺。丁二烯的质量分数达到 99.70%，证明 ChCl:Ur(1:2) 对丁二烯具有良好的萃取性能。与使用乙腈作为萃取剂的工艺相比，能耗降低了 10.6%。这凸显了 ChCl:Ur(1:2) 的优势。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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来源期刊

Separation and Purification Technology 工程技术-工程：化工

CiteScore

14.00

自引率

12.80%

发文量

2347

审稿时长

43 days

期刊介绍： Separation and Purification Technology is a premier journal committed to sharing innovative methods for separation and purification in chemical and environmental engineering, encompassing both homogeneous solutions and heterogeneous mixtures. Our scope includes the separation and/or purification of liquids, vapors, and gases, as well as carbon capture and separation techniques. However, it's important to note that methods solely intended for analytical purposes are not within the scope of the journal. Additionally, disciplines such as soil science, polymer science, and metallurgy fall outside the purview of Separation and Purification Technology. Join us in advancing the field of separation and purification methods for sustainable solutions in chemical and environmental engineering.