Knowledge Management System Of Guangzhou Institute of Energy Conversion, CAS
| ReaxFF molecular dynamics simulations of non-catalytic pyrolysis of triglyceride at high temperatures | |
Zhang, Zhiqiang1; Yan, Kefeng2,3,4 ; Zhang, Jilong1
| |
| 2013 | |
| Source Publication | RSC ADVANCES
 |
| Volume | 3Issue:18Pages:6401-6407 |
| Abstract | 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. |
| Subtype | Article |
| WOS Headings | Science & Technology ; Physical Sciences |
| DOI | 10.1039/c3ra22902e |
| WOS Subject Extended | Chemistry |
| WOS Keyword | THERMAL-CRACKING ; VEGETABLE-OILS ; TRANSITION-STATES ; MACAUBA FRUIT ; SOYBEAN OIL ; TRIACYLGLYCEROLS ; KINETICS ; FUEL ; TRANSFORMATION ; DECOMPOSITION |
| Indexed By | SCI |
| Language | 英语 |
| WOS Subject | Chemistry, Multidisciplinary |
| WOS ID | WOS:000317584200029 |
| Citation statistics | |
| Document Type | 期刊论文 |
| Identifier | http://ir.giec.ac.cn/handle/344007/10033 |
| Collection | 中国科学院广州能源研究所 |
| Affiliation | 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 |
| Recommended Citation 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. |
| Files in This Item: | There are no files associated with this item. | |||||
Items in the repository are protected by copyright, with all rights reserved, unless otherwise indicated.
Edit Comment