SCI和EI收录∣中国化工学会会刊

中国化学工程学报 ›› 2023, Vol. 54 ›› Issue (2): 44-52.DOI: 10.1016/j.cjche.2021.10.005

• Full Length Article • 上一篇    下一篇

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 Zhao1,2   

  1. 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
  • 收稿日期:2021-08-31 修回日期:2021-10-06 出版日期:2023-02-28 发布日期:2023-05-11
  • 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.

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 Zhao1,2   

  1. 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:2023-02-28 Published:2023-05-11
  • 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.

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

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