ReaxFF molecular dynamics simulations of non-catalytic pyrolysis of triglyceride at high temperatures

doi:10.1039/c3ra22902e

GIEC OpenIR > 中国科学院广州能源研究所

	ReaxFF molecular dynamics simulations of non-catalytic pyrolysis of triglyceride at high temperatures
	Zhang, Zhiqiang 1; Yan, Kefeng2,3,4 ; Zhang, Jilong 1
	2013
发表期刊	RSC ADVANCES
卷号	3 期号:18 页码:6401-6407
摘要	In order to investigate the initiation mechanisms associated with the pyrolysis of triglyceride that could potentially be used as petrochemical replacements, we carried out 500 ps molecular dynamics simulations employing the ReaxFF reactive force field using tripalmitin as the model molecule at 1500 and 2000 K. We find that the primary decomposition reactions of tripalmitin initiate with the successive scission of the alkyl-oxygen bond to form three straight chain C16H31O2 center dot (RCOO center dot) radicals and C3H5 center dot radical. The deoxygenated alkyl chain is produced through the decarboxylation of the RCOO center dot radical with concurrent production of CO2. The resulting alkyl and C3H5 center dot radicals further undergo recombination and decomposition to yield mainly alkanes and alkenes, with the actual product distribution being dependent on reaction temperature. beta-Scission plays an important role in alkyl chain decomposition with a concomitant release of C2H4. Compared to 1500 K, this reaction is accelerated at 2000 K. In addition, the formation of cyclic hydrocarbon is also observed at 2000 K. As opposed to previous proposed Diels-Alder reactions or intramolecular cyclizations of alkenyl radicals mechanisms, it is found that cyclopentane could be produced by intramolecular cyclization of a biradical.
文章类型	Article
WOS标题词	Science & Technology ; Physical Sciences
DOI	10.1039/c3ra22902e
研究领域[WOS]	Chemistry
关键词[WOS]	THERMAL-CRACKING ; VEGETABLE-OILS ; TRANSITION-STATES ; MACAUBA FRUIT ; SOYBEAN OIL ; TRIACYLGLYCEROLS ; KINETICS ; FUEL ; TRANSFORMATION ; DECOMPOSITION
收录类别	SCI
语种	英语
WOS类目	Chemistry, Multidisciplinary
WOS记录号	WOS:000317584200029
引用统计	被引频次：26[WOS] [WOS记录] [WOS相关记录]
文献类型	期刊论文
条目标识符	http://ir.giec.ac.cn/handle/344007/10033
专题	中国科学院广州能源研究所
作者单位	1.Taiyuan Univ Technol, Coll Min Engn, Taiyuan 030024, Peoples R China 2.Chinese Acad Sci, Guangzhou Inst Energy Convers, Key Lab Renewable Energy & Gas Hydrate, Guangzhou 510640, Guangdong, Peoples R China 3.Chinese Acad Sci, Guangzhou Ctr Gas Hydrate Res, Guangzhou 510640, Guangdong, Peoples R China 4.Chinese Acad Sci, Grad Univ, Beijing 100083, Peoples R China
推荐引用方式 GB/T 7714	Zhang, Zhiqiang,Yan, Kefeng,Zhang, Jilong. ReaxFF molecular dynamics simulations of non-catalytic pyrolysis of triglyceride at high temperatures[J]. RSC ADVANCES,2013,3(18):6401-6407.
APA	Zhang, Zhiqiang,Yan, Kefeng,&Zhang, Jilong.(2013).ReaxFF molecular dynamics simulations of non-catalytic pyrolysis of triglyceride at high temperatures.RSC ADVANCES,3(18),6401-6407.
MLA	Zhang, Zhiqiang,et al."ReaxFF molecular dynamics simulations of non-catalytic pyrolysis of triglyceride at high temperatures".RSC ADVANCES 3.18(2013):6401-6407.