刘佳星,花儿

• 1:北方民族大学化学与化学工程学院
• 2:国家民委化工技术基础重点实验室
• 3:宁夏太阳能化学转化技术重点实验室

摘要(Abstract)：

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_2S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_2S)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_2S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_2S: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_2S: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_2S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_2S分子则主要分布于气液相界面,并且DES-SO_2(-2 945 kJ·mol~(-1))的相互作用能显著高于DES-CO_2(-1 261 kJ·mo~(-1))和DES-H_2S(-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。

关键词(KeyWords)： 低共熔溶剂;混合气体;工业废气;气体吸收;分子动力学;GROMACS模拟

Abstract:

Keywords:

基金项目(Foundation): 北方民族大学科技类重点项目（2023ZRLG23）

作者(Author): 刘佳星,花儿

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