Understanding the interfacial behaviors of benzene alkylation with butene using chloroaluminate ionic liquid catalyst: A molecular dynamics simulation

doi:10.1016/j.cjche.2021.10.005

Chinese Journal of Chemical Engineering ›› 2023, Vol. 54 ›› Issue (2): 44-52.DOI: 10.1016/j.cjche.2021.10.005

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Understanding the interfacial behaviors of benzene alkylation with butene using chloroaluminate ionic liquid catalyst: A molecular dynamics simulation

Jialei Sha¹, Chenyi Liu¹, Zhihong Ma¹, Weizhong Zheng¹, Weizhen Sun¹, Ling Zhao^1,2

1. State Key Laboratory of Chemical Engineering, School of Chemical Engineering, East China University of Science and Technology, Shanghai 200237, China;
2. School of Chemistry & Chemical Engineering, Xinjiang University, Urumqi 830046, China

Received:2021-08-31 Revised:2021-10-06 Online:2023-05-11 Published:2023-02-28
Contact: Weizhong Zheng,E-mail:wzzheng@ecust.edu.cn;Weizhen Sun,E-mail:sunwz@ecust.edu.cn
Supported by:
The financial support by State Key Laboratory of Heavy Oil Processing, China University of Petroleum is gratefully acknowledged.

Understanding the interfacial behaviors of benzene alkylation with butene using chloroaluminate ionic liquid catalyst: A molecular dynamics simulation

Jialei Sha¹, Chenyi Liu¹, Zhihong Ma¹, Weizhong Zheng¹, Weizhen Sun¹, Ling Zhao^1,2

1. State Key Laboratory of Chemical Engineering, School of Chemical Engineering, East China University of Science and Technology, Shanghai 200237, China;
2. School of Chemistry & Chemical Engineering, Xinjiang University, Urumqi 830046, China

通讯作者: Weizhong Zheng,E-mail:wzzheng@ecust.edu.cn;Weizhen Sun,E-mail:sunwz@ecust.edu.cn
基金资助:
The financial support by State Key Laboratory of Heavy Oil Processing, China University of Petroleum is gratefully acknowledged.

Abstract

Abstract: To better understand the benzene alkylation with chloroaluminate ionic liquids (ILs) as catalyst, the interfacial properties between the benzene/butene binary reactants and chloroaluminate ILs with varying cation alkyl chain length and different anions were investigated using molecular dynamics (MD) simulations. The results indicate that ILs can obviously improve the interfacial width, solubility and diffusion of reactants compared to H₂SO₄. The longer alkyl chains of cations present a density enrichment at the interface and protrude into the binary reactants phase. Furthermore, the ILs consisting of 1-octyl-3-methylimidazolium cations ([Omim]⁺) and the stronger acidity heptachlorodialuminate anions ([Al₂Cl₇]^-) are more beneficial to promote the interfacial width and facilitate the dissolution and diffusion of benzene in both the IL bulk and the interfacial region in comparison to the ones with shorter alkyl chains cations and weaker acidity anions. The information gives us a better guideline for the design of ILs for benzene alkylation.

Key words: Benzene alkylation, Interfacial behaviors, Ionic liquids, Molecular dynamics simulation

摘要： To better understand the benzene alkylation with chloroaluminate ionic liquids (ILs) as catalyst, the interfacial properties between the benzene/butene binary reactants and chloroaluminate ILs with varying cation alkyl chain length and different anions were investigated using molecular dynamics (MD) simulations. The results indicate that ILs can obviously improve the interfacial width, solubility and diffusion of reactants compared to H₂SO₄. The longer alkyl chains of cations present a density enrichment at the interface and protrude into the binary reactants phase. Furthermore, the ILs consisting of 1-octyl-3-methylimidazolium cations ([Omim]⁺) and the stronger acidity heptachlorodialuminate anions ([Al₂Cl₇]^-) are more beneficial to promote the interfacial width and facilitate the dissolution and diffusion of benzene in both the IL bulk and the interfacial region in comparison to the ones with shorter alkyl chains cations and weaker acidity anions. The information gives us a better guideline for the design of ILs for benzene alkylation.

关键词: Benzene alkylation, Interfacial behaviors, Ionic liquids, Molecular dynamics simulation

Jialei Sha, Chenyi Liu, Zhihong Ma, Weizhong Zheng, Weizhen Sun, Ling Zhao. Understanding the interfacial behaviors of benzene alkylation with butene using chloroaluminate ionic liquid catalyst: A molecular dynamics simulation[J]. Chinese Journal of Chemical Engineering, 2023, 54(2): 44-52.

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Understanding the interfacial behaviors of benzene alkylation with butene using chloroaluminate ionic liquid catalyst: A molecular dynamics simulation

Understanding the interfacial behaviors of benzene alkylation with butene using chloroaluminate ionic liquid catalyst: A molecular dynamics simulation

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