文献类型：期刊文献

英文题名：Molecular dynamics simulations of the nickel removal from crude oil by neutral and charged spherical polymer brushes

作者：Shen, Kaili[1,2];Cui, Lingrui[1,2];Yang, Lianzhou[1,2];Wei, Xingguo[1,2];Liu, Xu[1,2];Ren, Mannian[3];Cao, Fahai[1,2];Xu, Jun[1,2]

机构：[1]East China Univ Sci & Technol, Sch Chem Engn, Shanghai 200237, Peoples R China;[2]East China Univ Sci & Technol, Energy Chem Engn Minist Educ, Shanghai 200237, Peoples R China;[3]Sinopec Luoyang Co, Luoyang 471003, Peoples R China

年份：2023

卷号：345

外文期刊名：FUEL

收录：;EI(收录号：20230034245);WOS:【SCI-EXPANDED(收录号:WOS:000961538500001)】；

基金：This research is supported by the National Natural Science Founda- tion of China (21878098, 52174023) and China Petroleum Engineering Corp., Ltd. (CPEC) (2021ZYGC-01-01) . The authors also would like to acknowledge the raw material support for Jilin Petrochemical Synthetic Resin Plant and technological support from Sinopec Luoyang Company. The authors thank Research Center of Analysis and Test of East China University of Science and Technology for the help on the characteriza- tion. The computations were performed at the High -Performance Computing Center of East China University of Science and Technol- ogy, and we thank the HPCC staff for their excellent service.

语种：英文

外文关键词：Molecular dynamics simulation; Polymer brushes; Nickel removal; Electric desalination; Crude oil

摘要：Nickel in crude oil adversely affects the refining process for rapidly deactivating the hydrogenation and cracking catalysts. Polymer brushes bearing high-density ligands have shown promising nickel removal ability. In this work, submicron polybutadiene (PB) grafted by polyacrylamide (PAM@PB) was prepared and characterized by the transmission electron microscope, dynamic light scattering, and elemental analysis, which was also compared with the PB latex grafted by polyacrylic acid (PAA@PB) synthesized in our previous work. The nickel removal rates by both brushes were evaluated through the electric desalination process. The results show that the nickel removal capacity of PAA@PB is higher than that of PAM@PB. By the molecular dynamics simulations, the stretching and competitive chelation of polymer brush models PAA@PB-M and PAM@PB-M were investigated. Charged polyacrylic acid brushes usually have a higher thickness layer and a lower ligand density under the electrostatic repulsion and hydrogen bonding. The electrostatic interaction plays a more important role than the van der Waals interactions on nickel removal. PAA@PB-M is more attractive against Ni2+ ions than PAM@PB-M. The inevitable formation of stable sandwiched pi-pi stacking structures between Ni2+ ions and multiple porphyrin rings causes great difficulty in nickel removal during the electric desalination process. Adding protons to the oil phase can reduce the formation of the sandwiched structures and further improve nickel removal rates. In this paper, molecular dynamics simulation is innovatively applied to the mechanism of demetallization of polymer brushes, revealing the differences in structure and demetallization between charged and neutral polymer brushes, which provides guidance for the design of core-shell polymer brushes with high demetallization efficiency.