Liu Jie, Tian Feng, Liu Jieping, Guo Qing, Fan Xiaoyong, Dan Yong, Fu Quanjun, Du Zonggang, Han Wei, Song Di, Li Dong
School of Chemical Engineering, Northwest University, Xi'an 710069, People's Republic of China.
The Research Center of Chemical Engineering Applying Technology for Resource of Shaanxi, Xi'an 710069, People's Republic of China.
ACS Omega. 2020 Jul 24;5(30):18778-18786. doi: 10.1021/acsomega.0c01871. eCollection 2020 Aug 4.
The existent gum content of the Fisher-Tropsch synthetic crude exceeded the standard seriously, affecting its transportation and use. To determine the structure of the existent gum extracted from the Fisher-Tropsch synthetic crude, elemental analysis, Fourier transform infrared (FT-IR) spectroscopy, nuclear magnetic resonance (NMR), and X-ray photoelectron spectroscopy (XPS) were employed to determine the chemical structure of the gum. The Brown-Ladner method is used to calculate the average structural parameters and the average molecular formula of the existent gum. The results show that the existent gum of the Fisher-Tropsch synthetic crude is composed of heterocyclic aromatic hydrocarbons and short-carbon paraffins. Compared with petroleum gums and coal tar gums, the existent gum content of the Fisher-Tropsch synthetic crude has the characteristics of high aromaticity, short side chains, and nitrogen-containing heterocycles. After being oxidized, its aromaticity further increases, more closed loops are formed, and the side chain is further shortened. This is caused by a complex oxidation reaction during the oxidation process. Molecular dynamics simulation calculations were performed to reveal the T-stacked morphology of the existent gum of the Fisher-Tropsch synthetic crude in a mixed solvent of acetone and toluene.
费托合成原油中现有胶质含量严重超标,影响其运输和使用。为确定从费托合成原油中提取的现有胶质的结构,采用元素分析、傅里叶变换红外(FT-IR)光谱、核磁共振(NMR)和X射线光电子能谱(XPS)来确定胶质的化学结构。利用Brown-Ladner方法计算现有胶质的平均结构参数和平均分子式。结果表明,费托合成原油中的现有胶质由杂环芳烃和短碳链石蜡组成。与石油胶质和煤焦油胶质相比,费托合成原油中现有胶质含量具有芳烃含量高、侧链短和含氮杂环的特点。氧化后,其芳烃性进一步增加,形成更多闭环,侧链进一步缩短。这是氧化过程中复杂的氧化反应所致。进行了分子动力学模拟计算,以揭示费托合成原油中现有胶质在丙酮和甲苯混合溶剂中的T型堆积形态。