摘要
针对工业废气中酸性气体的污染问题,开展了以丙三醇(Glycerol)为氢键供体,辛基乙二胺(Octen)为氢键受体的Glycerol-Octen型低共熔溶剂(DES)对CO_(2)/SO_(2)/H_(2)S的吸收能力的研究。首先,DES由Glycerol和Octen以1∶1混合加热制备,并通过测定形成DES前后的熔点验证了其成功制备。然后,采用GROMACS软件设计单一气体(CO_(2)、SO_(2)、H_(2)S)和混合气体两种体系,通过分子动力学模拟DES吸收气体并计算气体吸收率、气体分子分布特征及相互作用能等数据。结果显示,DES对3种气体的吸收能力遵循SO_(2)>CO_(2)>H_(2)S的顺序。具体而言,在单一气体体系中,DES的吸收率分别为SO_(2):100%、CO_(2):60.0%及H_(2)S:43.5%,混合气体体系中,其吸收率分别为SO_(2):100%、CO_(2):54.0%及H_(2)S:41.3%。上述结果均表明不同气体间存在一定的竞争关系,且DES对SO_(2)气体的亲和性远高于CO_(2)和H_(2)S气体。此外,被吸收的SO_(2)分子全部聚集在液相DES内部,而CO_(2)和H_(2)S分子则主要分布于气液相界面,并且DES-SO_(2)(-2945 kJ·mol^(-1))的相互作用能显著高于DES-CO_(2)(-1261 kJ·mol^(-1))和DES-H_(2)S(-742 kJ·mol^(-1))。研究结论为开发高效、环保的气体吸收剂提供参考。
Factory exhaust gases have caused severe air pollutions,therefore,green absorbents for acid gas treatment are urgently needed.This study focused on a deep eutectic solvent(DES)which comprise glycerol as hydrogen bond donor and octylethylenediamine(Octen)as hydrogen bond acceptor for the absorption of CO_(2),SO_(2)and H_(2)S gases.First,DES was prepared by mixing glycerol and Octen at 1∶1 molar ratio.Its formation was confirmed by melting point determination.Single and mixed gases type two systems were simulated by molecular dynamics simulations using GROMACS software.Key parameters,including gas absorption rates,molecular distributions and interaction energies,were calculated and systematically discussed.The results revealed that the DES exhibited gas absorption capacities in the order of SO_(2)>CO_(2)>H_(2)S.In single-gas systems,the absorption rates were 100%for SO_(2),60.0%for CO_(2),and 43.5%for H_(2)S.In mixed-gas systems,the rates slightly decreased to 100%for SO_(2),54.0%for CO_(2),and 41.3%for H_(2)S,demonstrating competitive absorption mechanism.Notably,the DES for gas absorption was complete absorption of SO_(2)even in the presence of CO_(2)and H_(2)S,indicating its significantly higher affinity for SO_(2)compared to other gases.Meanwhile,Analysis of molecular distribution showed that SO_(2)molecules fully dissolved in the DES liquid-phase,while CO_(2)and H_(2)S molecules primarily accumulated at the gas-liquid interface.The DES-SO_(2)interaction energy(-2945 kJ·mol^(-1))was significantly higher than DES-CO_(2)(-1261 kJ·mol^(-1))and DES-H_(2)S(-742 kJ·mol^(-1))cases,demonstrating the SO_(2)preferential absorption.These findings provide critical insights for developing high-efficiency,echo-friendly gas absorbents and advancing gas separation technology.
作者
刘佳星
花儿
LIU Jiaxing;HUA Er(School of Chemistry and Chemical Engineering,North Minzu University,Yinchuan 750021,China;Key Laboratory of Chemical Engineering and Technology,State Ethnic Affairs Commission,Yinchuan 750021,China;Ningxia Key Laboratory of Solar Chemical Conversion Technology,Yinchuan 750021,China)
出处
《高校化学工程学报》
北大核心
2025年第6期1100-1110,共11页
Journal of Chemical Engineering of Chinese Universities
基金
北方民族大学科技类重点项目(2023ZRLG23)。
