化工学报 ›› 2023, Vol. 74 ›› Issue (9): 3654-3664.DOI: 10.11949/0438-1157.20230634
宋明昊1(), 赵霏1, 刘淑晴1, 李国选1, 杨声2, 雷志刚1,3()
收稿日期:
2023-06-27
修回日期:
2023-09-01
出版日期:
2023-09-25
发布日期:
2023-11-20
通讯作者:
雷志刚
作者简介:
宋明昊(1999—),男,硕士研究生, 2021210020@mail.buct.edu.cn
基金资助:
Minghao SONG1(), Fei ZHAO1, Shuqing LIU1, Guoxuan LI1, Sheng YANG2, Zhigang LEI1,3()
Received:
2023-06-27
Revised:
2023-09-01
Online:
2023-09-25
Published:
2023-11-20
Contact:
Zhigang LEI
摘要:
对离子液体萃取模拟油中的苯酚和苯甲酚进行了多尺度模拟,基于COSMO-RS模型筛选了萃取效果良好的离子液体,并计算了离子液体和挥发酚的σ-profile以及混合物的超额焓用以探究体系极性与非理想性。通过量子化学计算与分子动力学模拟计算了挥发酚和离子液体的静电势、弱相互作用,以及径向分布函数和空间分布函数等参数,旨在了解离子液体与挥发酚之间的相互作用机理。设计了离子液体萃取脱除模拟油中挥发酚工艺流程,结合灵敏度分析进一步优化了工艺条件,计算结果证实了使用离子液体脱除挥发酚的可行性与先进性。
中图分类号:
宋明昊, 赵霏, 刘淑晴, 李国选, 杨声, 雷志刚. 离子液体脱除模拟油中挥发酚的多尺度模拟与研究[J]. 化工学报, 2023, 74(9): 3654-3664.
Minghao SONG, Fei ZHAO, Shuqing LIU, Guoxuan LI, Sheng YANG, Zhigang LEI. Multi-scale simulation and study of volatile phenols removal from simulated oil by ionic liquids[J]. CIESC Journal, 2023, 74(9): 3654-3664.
图3 离子液体和苯酚、邻苯甲酚、间苯甲酚和对苯甲酚在不同摩尔分数下的超额焓
Fig.3 The excess enthalpy of the mixtures comprising ionic liquids and phenol, ortho-benzyl phenol, meta-benzyl phenol, and para-benzyl phenol evaluated at various molar fraction
图4 [EMIM]+、[BF4]-、苯酚、三种苯甲酚和环己烷的ESP分析与极值点(单位:kcal/mol, 1 cal=4.1868 J)
Fig.4 The analysis involves the ESP and the corresponding extrema of [EMIM]+, [BF4]-, phenol, the three isomers of benzyl phenol and cyclohexane
图6 [BF4]-和[EMIM]+为参考中心对苯酚、对苯甲酚、环己烷和水的径向分布函数
Fig.6 The radial distribution functions of [BF4]- and [EMIM]+ as reference centers and that respect to phenol, benzyl phenol, cyclohexane and water
图7 以苯酚、对苯甲酚、水为参考分子对[EMIM]+ (红)和[BF4]- (蓝) 的空间分布函数
Fig.7 The spatial distribution functions of [EMIM]+ (red) and [BF4]- (blue) for phenol, benzyl phenol, and water as reference molecules
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