Study of the thermal conversions of organic carbon of Huadian oil shale during pyrolysis

被引：46
作者：
Chen, Bin [1 ]
Han, Xiangxin [1 ]
Li, Qingyou [1 ]
Jiang, Xiumin [1 ]
机构：
[1] Shanghai Jiao Tong Univ, Inst Thermal Energy Engn, Sch Mech Engn, Shanghai 200240, Peoples R China
来源：
ENERGY CONVERSION AND MANAGEMENT | 2016年 / 127卷
基金：
上海市自然科学基金;
关键词：
Oil shale; FTIR; GC-MS; Carbon conversion; Quantum chemistry; DENSITY-FUNCTIONAL THEORY; STATE C-13 NMR; RETORTING PROCESS; MINERAL MATTER; MECHANISM; KEROGEN; COAL; NITROGEN; YIELD;
D O I：
10.1016/j.enconman.2016.09.019
中图分类号：
O414.1 [热力学];
学科分类号：
摘要：
The essence of kerogen decomposition in retorting process is organic carbon conversion. FTIR and GC-MS methods were employed in analyzing the conversion process of "kerogen -> bitumen" and "bitumen -> shale oil" in this paper. To achieve a deeper investigation of thermochemical transformation of organic carbon during the oil shale retorting, a set of physical models of carbon chains were constructed and analyzed using the transition state theory (TST) of quantum chemistry with gauss03 package. According to the results, the main reactions in the transformation of kerogen to bitumen are the re-integration of macromolecular structure and the breakup of oxygen-bridged bonds. Long alkyl chains containing functional groups decompose and transform to shorter alkanes, alkenes and aliphatic free radicals. The rupture of alkanes happens first at the middle position of long carbon chains. Alkyl free radicals further convert to alkanes, alkenes or aromatic rings. The alkanes take the highest content in shale oil. (C) 2016 Elsevier Ltd. All rights reserved.
引用
收藏
页码：284 / 292
页数：9
相关论文
共 27 条
[1]   A NEW MIXING OF HARTREE-FOCK AND LOCAL DENSITY-FUNCTIONAL THEORIES [J].
BECKE, AD .
JOURNAL OF CHEMICAL PHYSICS, 1993, 98 (02) :1372-1377
[2]   Development of a multigeneration system with underground coal gasification integrated to bitumen extraction applications for oil sands [J].
Bicer, Yusuf ;
Dincer, Ibrahim .
ENERGY CONVERSION AND MANAGEMENT, 2015, 106 :235-248
[3]   In Situ FTIR Analysis of the Evolution of Functional Groups of Oil Shale During Pyrolysis [J].
Chen, Bin ;
Han, Xiangxin ;
Jiang, Xiumin .
ENERGY & FUELS, 2016, 30 (07) :5611-5616
[4]  
Foresman J.B., 1996, Exploring Chemistry with Electronic Structure Methods: A Guide to Using Gaussian, DOI DOI 10.1002/JCC.10189
[5]   A THEORETICAL-STUDY FOR THE CO2 HYDROGENATION MECHANISM ON CU/ZNO CATALYST [J].
KAKUMOTO, T .
ENERGY CONVERSION AND MANAGEMENT, 1995, 36 (6-9) :661-664
[6]   Secondary reactions in oil shale pyrolysis by solid heat carrier in a moving bed with internals [J].
Lai, Dengguo ;
Shi, Yong ;
Geng, Sulong ;
Chen, Zhaohui ;
Gao, Shiqiu ;
Zhan, Jin-Hui ;
Xu, Guangwen .
FUEL, 2016, 173 :138-145
[7]   Secondary Cracking and Upgrading of Shale Oil from Pyrolyzing Oil Shale over Shale Ash [J].
Lai, Dengguo ;
Chen, Zhaohui ;
Lin, Lanxin ;
Zhang, Yuming ;
Gao, Shiqiu ;
Xu, Guangwen .
ENERGY & FUELS, 2015, 29 (04) :2219-2226
[8]   DEVELOPMENT OF THE COLLE-SALVETTI CORRELATION-ENERGY FORMULA INTO A FUNCTIONAL OF THE ELECTRON-DENSITY [J].
LEE, CT ;
YANG, WT ;
PARR, RG .
PHYSICAL REVIEW B, 1988, 37 (02) :785-789
[9]   Thermal decomposition of Huadian oil shale. Part 1. Critical organic intermediates [J].
Li, Qingyou ;
Han, Xiangxin ;
Liu, Qingqing ;
Jiang, Xiumin .
FUEL, 2014, 121 :109-116
[10]   Initial Pyrolysis Mechanism of Oil Shale Kerogen with Reactive Molecular Dynamics Simulation [J].
Liu, Xiaoping ;
Zhan, Jin-Hui ;
Lai, Dengguo ;
Liu, Xiaoxing ;
Zhang, Zhanjun ;
Xu, Guangwen .
ENERGY & FUELS, 2015, 29 (05) :2987-2997
123