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Effects of temperature and solvents on structure variation of Yunnan lignite in preheating stage of direct liquefaction

机译：温度和溶剂对直接液化预热阶段云南褐煤结构变化的影响

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摘要

Preheating stage is of significance for direct coal liquefaction process, especially for the low-rank coals, with high reactivity and suitable for direct coal liquefaction. Properties of solvents used in preheating stage could greatly affect structure of coal and conversion of its oxygen-containing functional groups. In this work, the preheating process of one Chinese Yunnan lignite (YN lignite) was conducted in tetralin (THN) and 1-methylnaphthalene (1-MN) to figure out the interactions between YN lignite and nonpolar aromatic solvents. In-situ diffuse reflectance infrared Fourier transformation (DRIFT) technique coupled with curve-fitting analysis and ion-exchange titration analysis and solid-state C-13 NMR were used to investigate the structural changes of YN lignite when preheated in different solvents at different temperatures. Additionally, swelling ratio determination and density function theory (DFT) calculation were employed to evaluate the strength of interactions existing between YN lignite and THN or 1-MN. The results show that, the decrease of oxygen-containing functional groups and increase of aromaticity occur when YN lignite are preheated in THN and 1-MN, and these changes are intensified with temperature rising. Moreover, THN and 1-MN have different effects on variation of YN lignite, especially for phenolic hydroxyl groups, which are more likely to be decomposed in THN, while carboxyl groups break down more easily in 1-MN at 200-300 degrees C. DFT calculation and swelling ratio results show that stronger noncovalent interactions (OH-pi hydrogen bonds in particular) between THN and YN lignite result in weaker O-H bond in phenolic hydroxyl groups and subsequently decomposition of more phenolic hydroxyl groups compared to 1-MN.
机译：预热阶段对于直接煤液化过程特别是对于低级煤而言具有重要的意义，反应性高且适用于直接煤液化。预热阶段所用溶剂的性质会极大地影响煤的结构及其含氧官能团的转化。在这项工作中，在四氢化萘（THN）和1-甲基萘（1-MN）中进行了一种中国云南褐煤（YN褐煤）的预热过程，以了解YN褐煤与非极性芳烃溶剂之间的相互作用。原位漫反射红外傅里叶变换（DRIFT）技术结合曲线拟合分析，离子交换滴定分析和固态C-13 NMR用于研究在不同温度下在不同溶剂中预热的YN褐煤的结构变化。此外，溶胀比确定和密度函数理论（DFT）计算被用来评估YN褐煤与THN或1-MN之间存在的相互作用的强度。结果表明，当在THN和1-MN中预热YN褐煤时，含氧官能团的减少和芳香性的增加会随着温度的升高而加剧。此外，THN和1-MN对YN褐煤的变化具有不同的影响，特别是对于酚羟基，酚羟基更容易在THN中分解，而羧基在200-300摄氏度下在1-MN中更容易分解。 DFT计算和溶胀比结果表明，与1-MN相比，THN和YN褐煤之间较强的非共价相互作用（特别是OH-pi氢键）导致酚羟基中的OH键较弱，并随后分解出更多的酚羟基。

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  • 来源
    《Fuel》 |2019年第1期|917-925|共9页
  • 作者

    Hou Ranran; Bai Zongqing; Hao Pan; Dai Xin; Xu Junli; Zheng Hongyan; Guo Zhenxing; Kong Lingxue; Bai Jin; Li Wen;

  • 作者单位

    Chinese Acad Sci, Inst Coal Chem, State Key Lab Coal Convers, Taiyuan 030001, Shanxi, Peoples R China|Univ Chinese Acad Sci, Beijing 100049, Peoples R China;

    Chinese Acad Sci, Inst Coal Chem, State Key Lab Coal Convers, Taiyuan 030001, Shanxi, Peoples R China;

    Chinese Acad Sci, Inst Coal Chem, State Key Lab Coal Convers, Taiyuan 030001, Shanxi, Peoples R China|Univ Chinese Acad Sci, Beijing 100049, Peoples R China;

    Chinese Acad Sci, Inst Coal Chem, State Key Lab Coal Convers, Taiyuan 030001, Shanxi, Peoples R China|Univ Chinese Acad Sci, Beijing 100049, Peoples R China|Shougang Grp Res Inst Technol, Beijing 100043, Peoples R China;

    Chinese Acad Sci, Inst Coal Chem, State Key Lab Coal Convers, Taiyuan 030001, Shanxi, Peoples R China|Univ Chinese Acad Sci, Beijing 100049, Peoples R China;

    Taiyuan Inst Technol, Dept Chem & Chem Engn, Taiyuan 030008, Shanxi, Peoples R China;

    Chinese Acad Sci, Inst Coal Chem, State Key Lab Coal Convers, Taiyuan 030001, Shanxi, Peoples R China;

    Chinese Acad Sci, Inst Coal Chem, State Key Lab Coal Convers, Taiyuan 030001, Shanxi, Peoples R China;

    Chinese Acad Sci, Inst Coal Chem, State Key Lab Coal Convers, Taiyuan 030001, Shanxi, Peoples R China;

    Chinese Acad Sci, Inst Coal Chem, State Key Lab Coal Convers, Taiyuan 030001, Shanxi, Peoples R China;

  • 收录信息 美国《科学引文索引》(SCI);美国《工程索引》(EI);
  • 原文格式 PDF
  • 正文语种 eng
  • 中图分类
  • 关键词

    Low rank coal; Direct coal liquefaction; Preheating stage; Oxygen-containing functional groups; Noncovalent interactions;

    机译：低品位煤;直接液化;预热阶段;含氧官能团;非共价相互作用;

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