Multi-scale simulation and study of volatile phenols removal from simulated oil by ionic liquids

doi:10.11949/0438-1157.20230634

Abstract

Abstract:

A multi-scale simulation was conducted on the extraction of phenol and benzene in simulated oil by ionic liquids. Based on the COSMO-RS model, ionic liquids with good extraction effects were screened, and the σ-profile of ionic liquids and volatile phenols and the excess of the mixture were calculated. Enthalpy is used to explore the polarity and non-ideality of a system. Parameters such as electrostatic potential, weak interactions, radial distribution function, and spatial distribution function between the volatile phenols and ionic liquids were investigated through quantum chemical calculations and molecular dynamics simulations, aiming to understand the interaction mechanisms. A process for extracting volatile phenols from simulated oil using ionic liquids was designed, and the process conditions were further optimized through sensitivity analysis. The computational results confirm the feasibility and advancement of using ionic liquids for the removal of volatile phenols.

Key words: ionic liquids, volatile phenols, molecular simulation, structure-activity relationship, extraction

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。

关键词: 离子液体, 挥发酚, 分子模拟, 构效关系, 萃取

CLC Number:

TQ 028.3

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.

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.

Figures/Tables 9

Fig.1 Selectivity of 140 ionic liquids to phenol and cresol in simulated oils

Fig.2 The σ-profiles of [EMIM][BF4], volatile phenols, water, and cyclohexane

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

Fig.4 The analysis involves the ESP and the corresponding extrema of [EMIM]+, [BF4]-, phenol, the three isomers of benzyl phenol and cyclohexane

Fig.5 The IGMH analysis on ionic liquids and phenol, benzyl phenol and cyclohexane

Fig.6 The radial distribution functions of [BF4]- and [EMIM]+ as reference centers and that respect to phenol, benzyl phenol, cyclohexane and water

Fig.7 The spatial distribution functions of [EMIM]+ (red) and [BF4]- (blue) for phenol, benzyl phenol, and water as reference molecules

Fig.8 The process flow of [EMIM][BF4] extraction of volatile phenols in simulated oils

Fig.9 The optimization of operating conditions for the extraction column and flash tank

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