Chemical energy accommodation of atomic oxygen recombination on silica surfaces under high-temperature nonequilibrium flow environments: Insights from atomistic-scale simulations
文献类型:期刊论文
| 作者 | Ye XB(叶鑫斌)1,2; Zhang G(张冠)2; Wang GS(王光硕)1,2; Chen YC(陈逸冲)2; Zhang YH(张勇豪)1,2; Yang C(杨超)3; Sun QH(孙泉华)1,2; Lin X(林鑫)2; Hu Y(胡远)1,2 |
| 刊名 | PHYSICS OF FLUIDS
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| 出版日期 | 2025-08-01 |
| 卷号 | 37期号:8页码:10 |
| ISSN号 | 1070-6631 |
| DOI | 10.1063/5.0276703 |
| 英文摘要 | The energy transfer and accommodation for the catalytic recombination of atomic oxygen (O) on silica surfaces, a key process to be understood for the accurate prediction of aerothermal heating of hypersonic vehicles, are studied using a combination of the density functional theory (DFT) and reactive molecular dynamics calculations. The key elementary reactions are determined by the DFT calculations, along with the barriers and changes of free energy for each reaction. The energy carried by the recombined oxygen molecules ( O-2) and its partition into different internal modes for various reactions are obtained by averaging the corresponding molecular information from a significant number of molecular dynamics trajectories. The chemical energy accommodation (CEA) coefficients, for various reactions, internal modes, and surface structures, are then computed based on the free energy changes and energies carried by the recombined O-2. Moreover, the detailed energy distributions of O-2 are also provided. It is found that CEA for the recombination of O on the silica surfaces depends greatly on the reaction type and internal energy mode but is less profoundly influenced by the surface structures. The results of the present study offer better insights into the mechanisms of chemical energy transfer and accommodation for the catalytic recombination of O on silica surfaces and can help improve the modeling of the relevant gas-surface interactions for more reliable aerothermal heating prediction. |
| 分类号 | 一类/力学重要期刊 |
| WOS关键词 | MAIN-GROUP THERMOCHEMISTRY ; HIGH-ENTHALPY ; CATALYSIS ; KINETICS ; COEFFICIENTS ; DYNAMICS ; DEFECTS |
| 资助项目 | the Strategic Priority Research Program of the Chinese Academy of Sciences[XDA0380602] ; the Strategic Priority Research Program of the Chinese Academy of Sciences[XDB0620202] ; Strategic Priority Research Program of the Chinese Academy of Sciences[92271117] ; National Natural Science Foundation of China |
| WOS研究方向 | Mechanics ; Physics |
| 语种 | 英语 |
| WOS记录号 | WOS:001545567300001 |
| 资助机构 | the Strategic Priority Research Program of the Chinese Academy of Sciences ; Strategic Priority Research Program of the Chinese Academy of Sciences ; National Natural Science Foundation of China |
| 其他责任者 | 杨超,林鑫,胡远 |
| 源URL | [http://dspace.imech.ac.cn/handle/311007/102193] ![]() |
| 专题 | 力学研究所_高温气体动力学国家重点实验室 宽域飞行工程科学与应用中心 |
| 通讯作者 | Yang C(杨超); Lin X(林鑫); Hu Y(胡远) |
| 作者单位 | 1.Univ Chinese Acad Sci, Sch Engn Sci, Beijing 100049, Peoples R China; 2.Chinese Acad Sci, Inst Mech, State Key Lab High Temp Gas Dynam, Beijing 100190, Peoples R China; 3.Chinese Acad Sci, Wide Range Flight Engn Sci & Applicat Ctr, Inst Mech, Beijing 100190, Peoples R China |
| 推荐引用方式 GB/T 7714 | Ye XB,Zhang G,Wang GS,et al. Chemical energy accommodation of atomic oxygen recombination on silica surfaces under high-temperature nonequilibrium flow environments: Insights from atomistic-scale simulations[J]. PHYSICS OF FLUIDS,2025,37(8):10. |
| APA | Ye XB.,Zhang G.,Wang GS.,Chen YC.,Zhang YH.,...&Hu Y.(2025).Chemical energy accommodation of atomic oxygen recombination on silica surfaces under high-temperature nonequilibrium flow environments: Insights from atomistic-scale simulations.PHYSICS OF FLUIDS,37(8),10. |
| MLA | Ye XB,et al."Chemical energy accommodation of atomic oxygen recombination on silica surfaces under high-temperature nonequilibrium flow environments: Insights from atomistic-scale simulations".PHYSICS OF FLUIDS 37.8(2025):10. |
入库方式: OAI收割
来源:力学研究所
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