Development of a Reactive Force Field for Hydrocarbons and Application to Iso-octane Thermal Decomposition
文献类型：期刊论文
| 作者 | Wang, Endong1,2; Ding, Junxia1; Qu, Zongjin1; Han, Keli1 |
| 刊名 | ENERGY & FUELS
 |
| 出版日期 | 2018 |
| 卷号 | 32期号:1页码:901-907 |
| ISSN号 | 0887-0624 |
| DOI | 10.1021/acs.energyfuels.7b03452 |
| 文献子类 | Article |
| 英文摘要 | Reactive force field (Reaxff) is a powerful method, which employs bond order/bond length formulism to describe bond breaking and bond reformation. In this work, a modification to the bond order formula was made and Reaxff parameters were re-optimized. The underlying idea of these modifications is to improve the energy gradient. Better agreements of the bond dissociation potential curves with the quantum mechanical curves were obtained on the basis of the aforementioned changes. Reaxff simulation was carried out to gain the understandings of the iso-octane pyrolysis. The apparent rate constants obtained using the newly optimized parameters fit well with the experimental results. The simulation results are in agreement with the existing experimental results. A maximum of C-2 hydrocarbons were found to have the largest percentage. The distribution of the iso-octane decomposition pathway was illustrated. |
| WOS关键词 | REAXFF-MOLECULAR-DYNAMICS ; CONCENTRATION-TIME-HISTORIES ; N-HEPTANE ; JET FUEL ; HIGH-TEMPERATURE ; PYROLYSIS ; SIMULATIONS ; OXIDATION ; COMBUSTION ; MECHANISMS |
| WOS研究方向 | Energy & Fuels ; Engineering |
| 语种 | 英语 |
| WOS记录号 | WOS:000423253200092 |
| 出版者 | AMER CHEMICAL SOC |
| 源URL | [http://cas-ir.dicp.ac.cn/handle/321008/168652]  |
| 专题 | 大连化学物理研究所_中国科学院大连化学物理研究所 |
| 通讯作者 | Han, Keli |
| 作者单位 | 1.Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, 457 Zhongshan Rd, Dalian 116023, Liaoning, Peoples R China 2.Univ Chinese Acad Sci, Beijing 100049, Peoples R China |
| 推荐引用方式 GB/T 7714 | Wang, Endong,Ding, Junxia,Qu, Zongjin,et al. Development of a Reactive Force Field for Hydrocarbons and Application to Iso-octane Thermal Decomposition[J]. ENERGY & FUELS,2018,32(1):901-907. |
| APA | Wang, Endong,Ding, Junxia,Qu, Zongjin,&Han, Keli.(2018).Development of a Reactive Force Field for Hydrocarbons and Application to Iso-octane Thermal Decomposition.ENERGY & FUELS,32(1),901-907. |
| MLA | Wang, Endong,et al."Development of a Reactive Force Field for Hydrocarbons and Application to Iso-octane Thermal Decomposition".ENERGY & FUELS 32.1(2018):901-907. |
入库方式： OAI收割
来源：大连化学物理研究所
浏览0
下载0
收藏0
其他版本
除非特别说明，本系统中所有内容都受版权保护，并保留所有权利。