Theoretical investigation of atomic oxygen erosion mechanisms of 1,3-didecyl cyclopentane, 1,3-dioctyldodecyl cyclopentane and alkylated cyclopentane
文献类型：期刊论文
| 作者 | Nian JY(念敬妍)1 ; Gao P(高平)1; Wang YC(王永成)4; Guo ZG(郭志光)1,2,3; Liu WM(刘维民)1
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| 刊名 | RSC Advances
 |
| 出版日期 | 2014 |
| 卷号 | 4期号:92页码:50486-50493 |
| ISSN号 | 2046-2069 |
| 通讯作者 | 郭志光 |
| 英文摘要 | The micro erosion processes of atomic oxygen for 1,3-didecyl cyclopentane and 1,3-dioctyldodecyl cyclopentane lubricants have been investigated by using a Reaxff molecular dynamics method. Simulation results showed that the creation of H2, CO, and CO2 is the main reason for the quality loss of lubricants. O-atom addition and H abstraction are the main mechanisms. Furthermore, singlet and triplet atomic oxygen erosion mechanisms for two kinds of alkylated cyclopentanes have been investigated utilizing density functional theory (DFT) methods. DFT calculation demonstrated that different spin states of atomic oxygen correspond to different erosion mechanisms, and no non-adiabatic reaction phenomenon appears. Alkylated cyclopentanes are damaged by insertion of triplet oxygen atoms among the C–C bonds, the branched chain in alkylated cyclopentane is easier to be removed due to the lower activation barrier. Erosion products are H, CO, CO2, and CH2O, organic oxygen radicals are the main intermediates in the 3O erosion process. However, 1O erosion originates from the elimination mechanism and the extent of lubricant degradation is lower. Finally, the diffusion coefficient of atomic oxygen in 1,3-didecyl cyclopentane is 1.63 times that of 1,3-dioctyldodecyl cyclopentane, which is the fundamental reason for the 1,3-dioctyldodecyl cyclopentane having better atomic oxygen resistance performance. |
| 学科主题 | 材料科学与物理化学 |
| 收录类别 | SCI |
| 资助信息 | the National Nature Science Foundation of China (no. 11172301;21203217);the “Funds for Distinguished Young Scientists” of Hubei Province (2012FFA002);the “Western Light Talent Culture” Project;the Co-joint Project of Chinese Academy of Sciences;the “Top Hundred Talents” Program of Chinese Academy of Sciences;the National 973 Project (2013CB632300) |
| 语种 | 英语 |
| WOS记录号 | WOS:000344325400025 |
| 公开日期 | 2014-10-28 |
| 源URL | [http://210.77.64.217/handle/362003/6606]  |
| 专题 | 兰州化学物理研究所_固体润滑国家重点实验室 |
| 作者单位 | 1.Chinese Acad Sci, Lanzhou Inst Chem Phys, State Key Lab Solid Lubricat, Lanzhou 730000, Peoples R China 2.Hubei Univ, Hubei Collaborat Innovat Ctr Adv Organ Chem Mat, Wuhan 430062, Peoples R China 3.Hubei Univ, Key Lab Green Preparat & Applicat Funct Mat, Minist Educ, Wuhan 430062, Peoples R China 4.Northwest Normal Univ, Coll Chem & Chem Engn, Lanzhou 730070, Peoples R China |
| 推荐引用方式 GB/T 7714 | Nian JY,Gao P,Wang YC,et al. Theoretical investigation of atomic oxygen erosion mechanisms of 1,3-didecyl cyclopentane, 1,3-dioctyldodecyl cyclopentane and alkylated cyclopentane[J]. RSC Advances,2014,4(92):50486-50493. |
| APA | Nian JY,Gao P,Wang YC,Guo ZG,&Liu WM.(2014).Theoretical investigation of atomic oxygen erosion mechanisms of 1,3-didecyl cyclopentane, 1,3-dioctyldodecyl cyclopentane and alkylated cyclopentane.RSC Advances,4(92),50486-50493. |
| MLA | Nian JY,et al."Theoretical investigation of atomic oxygen erosion mechanisms of 1,3-didecyl cyclopentane, 1,3-dioctyldodecyl cyclopentane and alkylated cyclopentane".RSC Advances 4.92(2014):50486-50493. |
入库方式： OAI收割
来源：兰州化学物理研究所
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