Chemical effect of NO on CH4 oxidation during combustion in O-2/NO environments
文献类型：期刊论文
| 作者 | Liu, Yalan1,2; Zhang, Xuexiang1,2; Ding, Junxia1 |
| 刊名 | CHEMICAL PHYSICS LETTERS
 |
| 出版日期 | 2019-07-16 |
| 卷号 | 727页码:59-65 |
| 关键词 | Methane Oxidation Nitric oxide Reactive molecular dynamics Kinetic behavior |
| ISSN号 | 0009-2614 |
| DOI | 10.1016/j.cplett.2019.04.051 |
| 通讯作者 | Ding, Junxia(jxding@dicp.ac.cn) |
| 英文摘要 | The effect of NO on methane oxidation in O-2/NO combustion atmosphere was investigated using reactive molecular dynamics (RMD) calculations. It has been observed that, the conversion of NO could accelerate the oxidation of CH4. To provide a detailed description for this phenomenon, the corresponding kinetic behavior of nitrogen-containing compounds were systematically analyzed at atomistic level. It revealed that NO presented a two-fold impact with respect to CH4 oxidation, on one hand, the presence of NO enhanced CH4 consumption by converting HO2 into OH radical; on the other hand, the appearance of NO inhibited CH4 consumption by catalyzing chain-carrier recombination reaction. |
| WOS关键词 | REACTIVE FORCE-FIELD ; MOLECULAR-DYNAMICS SIMULATION ; LOW-TEMPERATURE OXIDATION ; THERMAL-DECOMPOSITION ; MUTUAL SENSITIZATION ; NITRIC-OXIDE ; METHANE ; PYROLYSIS ; REAXFF ; MECHANISM |
| 资助项目 | National Natural Science Foundation of China[21403221] ; National Natural Science Foundation of China[91441106] |
| WOS研究方向 | Chemistry ; Physics |
| 语种 | 英语 |
| WOS记录号 | WOS:000467541600011 |
| 出版者 | ELSEVIER SCIENCE BV |
| 资助机构 | National Natural Science Foundation of China ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; National Natural Science Foundation of China |
| 源URL | [http://cas-ir.dicp.ac.cn/handle/321008/165486]  |
| 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 | Ding, Junxia |
| 作者单位 | 1.Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Dalian 116023, Peoples R China 2.Univ Chinese Acad Sci, Beijing 100049, Peoples R China |
| 推荐引用方式 GB/T 7714 | Liu, Yalan,Zhang, Xuexiang,Ding, Junxia. Chemical effect of NO on CH4 oxidation during combustion in O-2/NO environments[J]. CHEMICAL PHYSICS LETTERS,2019,727:59-65. |
| APA | Liu, Yalan,Zhang, Xuexiang,&Ding, Junxia.(2019).Chemical effect of NO on CH4 oxidation during combustion in O-2/NO environments.CHEMICAL PHYSICS LETTERS,727,59-65. |
| MLA | Liu, Yalan,et al."Chemical effect of NO on CH4 oxidation during combustion in O-2/NO environments".CHEMICAL PHYSICS LETTERS 727(2019):59-65. |
入库方式： OAI收割
来源：大连化学物理研究所
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