国家冰川冻土沙漠科学数据中心

元数据

名称	The evolution of chemical groups and isotopic fractionation at different maturation stages during lignite pyrolysis
科技资源标识	CSTR:11738.14.NCDC.XDA14.PP4335.2024
DOI	https://doi.org/10.1016/j.fuel.2017.09.085
数据共享方式	开放下载
摘要	In this study, the evolution of different chemical groups and isotopic fractionation at different maturation stages of coals were investigated by gold-tube pyrolysis, detailed geochemical analysis and theoretical calculations based on Density Function Theory (DFT). The results from non-isothermal pyrolysis of lignite revealed that the conversion and hydrocarbon generation of lignite can be divided into four maturation stages in the range of Ro from 0.35 to 4.66%. Fourier-transform infrared spectra (FTIR) results of residual coals showed that the evolution of different functional groups dominates the generation of oil and gas products at different maturation stages. Correspondingly, the activation energy for methane generation was fitted into four Gaussian distributions, which elucidated different formation mechanisms or precursors of methane. Theoretical calculations indicated that the difference of isotopic fractionation kinetics for the cleavage of different chemical groups dominates carbon and hydrogen isotopic compositions of methane during lignite pyrolysis. By calculation of the isotopic fractionation factor (α=k∗/k) for the cleavage of ethyl and methyl radical, a simplified model was established to predict the carbon isotopic ratios of ethane (δ13C2) with and without cracking. Moreover, thermodynamic calculations confirmed that the occurrence of recombination between ethane and polycyclic aromatics is available at temperatures between 25 and 650 °C. It is also demonstrated that the isotopic exchange between ethane and methyl aromatics can occur and will result in the depletion of D for residual coals and 13C for ethane during this process. Hence, the recombination reactions should be responsible for the rollover of δ13C2 at extremely high maturity both in experimental and geological conditions.
学科分类	170.50
关键词	Isotopic fractionation kinetics Thermodynamic equilibrium Density function theory FTIR detection Gold-tube pyrolysis
作者	Kun He,Shuichang Zhang,Jingkui Mi,Wenlong Zhang
数据量	3.6 MiB
论文类型：	journal
论文网址：	http://dx.doi.org/10.1016/j.fuel.2017.09.085
期刊名称：	Fuel
出版时间：	2018-01-01

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数据引用

Kun He,Shuichang Zhang,Jingkui Mi,Wenlong Zhang. The evolution of chemical groups and isotopic fractionation at different maturation stages during lignite pyrolysis. 国家冰川冻土沙漠科学数据中心(http://www.ncdc.ac.cn), 2024. https://cstr.cn/CSTR:11738.14.NCDC.XDA14.PP4335.2024.

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本作品采用知识共享署名 4.0 国际许可协议进行许可。

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项目信息详情

项目名称：深层油气形成与分布预测
项目编号：XDA14010000
项目类别：中国科学院战略性先导科技专项（A类）