文献类型：期刊文献

英文题名：Synthetical Analysis of the Influence of Coalification Degree on the Tar Yield

作者：Zhang, Weixiang[1]; Yang, Song[1]; Huang, Feiyu[1]; Zhong, Mei[1]; Zhang, Xianxian[1]; Dai, Zhenghua[1,2]

机构：[1] State Key Laboratory of Chemistry and Utilization of Carbon-based Energy Resources, Xinjiang Key Laboratory of Coal Clean Conversion & Chemical Engineering Process, College of Chemical Engineering, Xinjiang University, Urumqi, 830017, China; [2] School of Resources and Environmental Engineering, East China University of Science & Technology, Shanghai, 200237, China

年份：2024

外文期刊名：SSRN

收录：EI(收录号：20240355412)

语种：英文

外文关键词：Alkylation - Aromatization - Atomic emission spectroscopy - Coal tar - Nuclear magnetic resonance - Nuclear magnetic resonance spectroscopy - Pyridine

摘要：An accurate comprehension of the molecular structural properties of coal is crucial for elucidating its chemical reactivity and the process by which tar is formed. Therefore, the structural parameters of tar-rich coal with different degrees of metamorphism were calculated via 13C nuclear magnetic resonance (13C NMR) spectroscopy, Fourier transform infrared (FTIR) spectroscopy, X-ray photoelectron spectroscopy (XPS), and X-ray diffraction (XRD) spectroscopy techniques in this work. Subsequently, the molecular model of coal was constructed using the calculation results, and it was validated, optimized, and analyzed. The intrinsic relationship between molecular structure of coal and tar yield was done in the end. Based on the results, lengthy aliphatic chains curtail, the percentage of oxygen-containing functional groups declines, the aromaticity is strengthened in coal molecules as the degree of metamorphism deepens. The bond energy and van der Waals forces are the two primary variables that improve the stability of the carbon framework. The structure of bridge bonds, fatty side chains, branching aromatic carbon, fatty carbon, as well as the concentration of fatty hydrocarbons are the major causes lead to tar yield increase. Furthermore, weak bonding and erratic structural factors were two more that can increase tar yield. The primary types of nitrogen and sulfur organic substance in coal were pyridine nitrogen, pyrrole nitrogen, and thiophene. This work may provide new insights into understanding tar yield and coal conversion processes. ? 2024, The Authors. All rights reserved.