文献类型：期刊文献

英文题名：B-COPNA resin formation from ethylene tar light fractions: Process development and mechanical exploration by molecular simulation

作者：Shen, Hongyan[1];Cui, Lingrui[1];Wei, Xingguo[1];Zhang, Yuanqin[1];Cen, Lian[1];Xu, Jun[1];Cao, Fahai[1]

机构：[1]East China Univ Sci & Technol, Engn Res Ctr Large Scale Reactor, Shanghai 200237, Peoples R China

年份：2024

卷号：70

起止页码：118

外文期刊名：CHINESE JOURNAL OF CHEMICAL ENGINEERING

收录：;EI(收录号：20242116125533);WOS:【SCI-EXPANDED(收录号:WOS:001247286500001)】；

基金：This research acknowledge the support of National Natural Science Foundation of P.R. China (22308104) . The authors thank Sino-pec Maoming Petrochemical Company for affording oil samples and technological supports. The authors thank Research Center of Analysis and Test of East China University of Science and Technology for the help on the characterization of FT-IR spectra, NMR spectra, TOF-MS, Thermal gravimetric analysis and elemental analysis.

语种：英文

外文关键词：Ethylene tar; Crosslinking; COPNA resin; Molecular simulation; Transient state

摘要：An efficient utilization strategy of ethylene tar (ET), the main by-product of the ethylene cracking unit, is urgently required to meet demands for modern petrochemical industry. On the other hand, condensed polynuclear aromatic resin of moderate condensation degree (B-COPNA) is a widely used carbon material due to its superb processability, the production of which is, however, seriously limited by the high cost of raw materials. Under such context, an interesting strategy was proposed in this study for producing B-COPNA resin using crosslinked light fractions of ethylene tar (ETLF, boiling point <260 degrees C) facilitated by molecular simulation. 1,4-Benzenedimethanol (PXG) was first selected as the crosslinking agent according to the findings of molecular simulation. The effects of operating conditions, including reactions temperature, crosslinking agent, and catalyst content on the softening point and yield of B-COPNA resin products were then investigated to optimize the process. The reaction mechanism of resin production was studied by analyzing the molecular structure and transition state of ETLF and crosslinking agents. It was shown that PXG exhibited a superior capacity of withdrawing electrons and a higher electrophilic reactivity than other crosslinking agents. In addition to the highest yield and greatest heat properties, PXG-prepared resin contained the most condensed aromatics. The corresponding optimized conditions of resin preparation were 180 degrees C, 1:1.9 (PXG:ETLF), and 3% (mass) of catalyst content with a resin yield of 78.57%. It was the electrophilic substitution reaction that occurred between the ETLF and crosslinking agent molecules that were responsible for the resin formation, according to the experimental characterization and molecular simulation. Hence, it was confirmed that the proposed strategy and demonstrated process can achieve a clean and high value-added utilization of ETLF via B-COPNA resin preparation, bringing huge economic value to the current petrochemical industry. (c) 2024 The Chemical Industry and Engineering Society of China, and Chemical Industry Press Co., Ltd. All rights reserved.