Yin Hao, Lu Jie, Liu Guijian, Niu Zhiyuan, Zha Xiangping, Wu Dun, Feng Airong, Hu Yanyun
CAS Key Laboratory of Crust-Mantle Materials and the Environments, School of Earth and Space Sciences, University of Science and Technology of China, Hefei 230026, China.
Mass Spectrometry Lab, Hefei National Laboratory for Physical Sciences at Microscale, University of Science and Technology of China, Hefei 230026, China.
ACS Omega. 2021 Jan 29;6(5):3763-3770. doi: 10.1021/acsomega.0c05359. eCollection 2021 Feb 9.
Investigations on the molecular composition of coal pyrolysis products can help us to improve nonfuel utilization of coal. Meanwhile, the molecular composition of coal pyrolysis products is also influenced by the characteristics and depositional environment of coal. However, due to the extremely complex nature of coal, direct investigation of the molecular composition of coal pyrolysis products is still a challenge. In the present work, the data of the molecular composition of bituminous coal pyrolysis products are obtained by online pyrolysis coupled to comprehensive two-dimensional gas chromatography and mass spectrometry (online py-GC×GC-MS) and are divided into nine molecular groups depending on the aromaticity of the pyrolysis products and separating power of the GC×GC-MS. Chemometric tools, hierarchical cluster analysis, and principal component analysis are employed to reveal the correlations among the molecular composition of coal pyrolysis products and coal characteristics. The results show that the nine molecular groups of bituminous coal pyrolysis products can be divided into two clusters, the "aromatic group" and the "aliphatic group", and that the eight coals are divided into three clusters, all of which can be interpreted by the depositional environments and δC values of coals. Moreover, a simple and empirical equation for estimation of coal tar from hydropyrolysis can be obtained depending on the chemometric results of the molecular composition of the coal pyrolysis products. By application of chemometrics, the molecular composition of coal pyrolysis products can provide preference to industrial utilization of coal.
对煤热解产物分子组成的研究有助于提高煤的非燃料利用。同时，煤热解产物的分子组成也受煤的特性和沉积环境影响。然而，由于煤的性质极其复杂，直接研究煤热解产物的分子组成仍是一项挑战。在本研究中，通过在线热解与全二维气相色谱-质谱联用（在线py-GC×GC-MS）获得烟煤热解产物的分子组成数据，并根据热解产物的芳香性和GC×GC-MS的分离能力将其分为九个分子组。采用化学计量学工具、层次聚类分析和主成分分析来揭示煤热解产物分子组成与煤特性之间的相关性。结果表明，烟煤热解产物的九个分子组可分为两个簇，即“芳香族组”和“脂肪族组”，八种煤分为三个簇，所有这些都可以通过煤的沉积环境和δC值来解释。此外，根据煤热解产物分子组成的化学计量学结果，可以得到一个简单的经验方程来估算加氢热解产生的煤焦油。通过化学计量学的应用，煤热解产物的分子组成可为煤的工业利用提供参考。
