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Investigation on the Interaction Mechanism of the Solvent Extraction for Mercaptan Removal from Liquefied Petroleum Gas
Energy & Fuels ( IF 5.3 ) Pub Date : 2020-03-21 , DOI: 10.1021/acs.energyfuels.0c00537
Dexin Sun 1 , Yulong Zhao 1 , Yanjing Cao 1 , Mengqi Liu 1 , Yuxiang Zhang 1 , Liang Zhao 1 , Yuhao Zhang 1 , Jinsen Gao 1 , Chunming Xu 1 , Tianzhen Hao 2 , Jialing Chen 3 , Dewei Ji 4
Affiliation  

In order to efficiently obtain the optimum hybrid extraction solvents for mercaptan removal from liquefied petroleum gas, the method of combining molecular dynamics simulation preselection and extraction experiment was carried out. The results show that the selected hybrid solvents all exhibit a better extraction desulfurization performance, and of which, the isopropanol hybrid (IPA) solvent exhibited the best removal efficiency. With the aid of density functional theory calculations, the interaction mechanism was studied and the results show that the weak hydrogen bond plays a crucial role in the n-propylmercaptan (PM) removal process. The strength of the hydrogen bond is attributed to the structure of solvents, such as functional groups as the acceptor of the hydrogen bond and the species, number, and length of side chains attached to functional groups. Based on the above mentioned analysis, IPA exhibits a stronger hydrogen bond interaction with PM, which significantly enhances the extraction capacity and prolongs the service life of the solvent.

中文翻译:

液化石油气中硫醇脱除溶剂萃取的相互作用机理研究

为了有效地获得从液化石油气中脱除硫醇的最佳混合萃取溶剂,进行了分子动力学模拟预选与萃取实验相结合的方法。结果表明,所选择的杂化溶剂均具有较好的萃取脱硫性能,其中异丙醇杂化(IPA)溶剂具有最佳的去除效率。借助密度泛函理论计算,研究了相互作用机理,结果表明弱氢键在n-丙基硫醇(PM)去除过程。氢键的强度归因于溶剂的结构,例如作为氢键受体的官能团以及与官能团连接的侧链的种类,数量和长度。基于上述分析,IPA与PM表现出更强的氢键相互作用,从而显着提高了萃取能力并延长了溶剂的使用寿命。
更新日期:2020-04-23
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