Design of Ionic Liquids for HF/HFC-245fa Superefficient Separation: COSMO-RS Selection and Process Assessment

IF 2.9 4区 工程技术 Q2 CHEMISTRY, MULTIDISCIPLINARY Korean Journal of Chemical Engineering Pub Date : 2024-09-21 DOI:10.1007/s11814-024-00282-3
Yuan-Hao Liao, Jijun Zeng, Zhiqiang Yang, Sheng Han, Bo Zhao, Yu an, Xiaobo Tang, Tao Yu, Wei Zhang, Jian Lu
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Abstract

Recycling hydrofluoric acid (HF) is a significant issue within the field of organofluoride chemistry. A key obstacle in this endeavor lies in the separation of azeotropic mixtures containing HF, such as the azeotropic mixture of HF and 1,1,1,3,3-pentafluoropropane (HFC-245fa), which exhibit similar boiling points. This study investigates the application of extractant distillation (ED) with ionic liquids (ILs) to achieve the separation of HF/HFC-245fa at the molecular scale, cell dimension, and systematic level (including the optimization and analysis of ED). COSMO-RS was employed to identify the suitable IL, with [Tf2N]-based ILs emerging as the most optimal extractants. Four representative [Tf2N]-based ILs were chosen based on their physical properties and thermodynamic behavior, and were applied in a continuous ED process simulation for the separation of HF/HFC-245fa using Aspen Plus, resulting in the production of 99.5 mol% HFC-245fa and 99.5 mol% HF. The determination of the optimal operational parameters was carried out through sequential quadratic programming, considering the purity requirements. An assessment of energy consumption analysis indicated that [C1Py][Tf2N] stands out as the most suitable IL for separation of HF/HFC-245fa, with heat and cooling duties of 467.82 kW and 304.80 kW, respectively. Economic analysis for the process with [C1Py][Tf2N] indicated that the annual operating costs and equipment costs are $ 5.58 × 104 and $ 3.75 × 106, respectively, of which the costs of IL are 93%, the total annual cost was comparable to that of the pressure-swing distillation process, suggesting that this ED process utilizing ILs for separating azeotropes is economically viable in terms of industrial application.

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设计用于 HF/HFC-245fa 超高效分离的离子液体:COSMO-RS 选择和工艺评估
氢氟酸(HF)的回收利用是有机氟化学领域的一个重要问题。这项工作的一个关键障碍在于如何分离含有氢氟酸的共沸混合物,例如氢氟酸和 1,1,1,3,3- 五氟丙烷(HFC-245fa)的共沸混合物,它们的沸点相似。本研究探讨了离子液体(ILs)萃取蒸馏(ED)在分子尺度、细胞维度和系统水平(包括 ED 的优化和分析)上的应用,以实现 HF/HFC-245fa 的分离。COSMO-RS 被用来确定合适的离子液体,其中以[Tf2N]为基础的离子液体是最理想的萃取剂。根据[Tf2N]基IL的物理性质和热力学行为,选择了四种具有代表性的[Tf2N]基IL,并将其应用于连续ED过程模拟,使用Aspen Plus分离HF/HFC-245fa,最终生产出99.5 mol% HFC-245fa和99.5 mol% HF。考虑到纯度要求,通过顺序二次编程确定了最佳操作参数。能耗分析评估表明,[C1Py][Tf2N] 是最适合分离 HF/HFC-245fa 的 IL,其热量和冷却量分别为 467.82 千瓦和 304.80 千瓦。对[C1Py][Tf2N]工艺的经济分析表明,年运行成本和设备成本分别为 5.58 × 104 美元和 3.75 × 106 美元,其中 IL 成本占 93%,年总成本与压摆蒸馏工艺相当,这表明利用 IL 分离共沸物的 ED 工艺在工业应用方面是经济可行的。
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来源期刊
Korean Journal of Chemical Engineering
Korean Journal of Chemical Engineering 工程技术-工程:化工
CiteScore
4.60
自引率
11.10%
发文量
310
审稿时长
4.7 months
期刊介绍: The Korean Journal of Chemical Engineering provides a global forum for the dissemination of research in chemical engineering. The Journal publishes significant research results obtained in the Asia-Pacific region, and simultaneously introduces recent technical progress made in other areas of the world to this region. Submitted research papers must be of potential industrial significance and specifically concerned with chemical engineering. The editors will give preference to papers having a clearly stated practical scope and applicability in the areas of chemical engineering, and to those where new theoretical concepts are supported by new experimental details. The Journal also regularly publishes featured reviews on emerging and industrially important subjects of chemical engineering as well as selected papers presented at international conferences on the subjects.
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