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学科主题: 物理化学
题名: Computational fluid dynamics-Monte Carlo method for calculation of the ion trajectories and applications in ion mobility spectrometry
作者: Han, Fenglei1, 2;  Du, Yongzhai1, 2;  Cheng, Shasha1, 2;  Zhou, Qinghua1, 2;  Chen, Chuang1, 2;  KeyongHou1;  Wang, Weiguo1;  Li, Haiyang1
通讯作者: 李海洋
关键词: Ion trajectory simulation ;  Modeling ;  Computational fluid dynamics ;  SIMION ;  Ion mobility spectrometry
刊名: INTERNATIONAL JOURNAL OF MASS SPECTROMETRY
发表日期: 2012
DOI: 10.1016/j.ijms.2011.08.017
卷: 309, 期:1, 页:13-21
收录类别: SCI
文章类型: Article
部门归属: 1
项目归属: 102
产权排名: 1,1
WOS标题词: Science & Technology ;  Physical Sciences ;  Technology
类目[WOS]: Physics, Atomic, Molecular & Chemical ;  Spectroscopy
研究领域[WOS]: Physics ;  Spectroscopy
英文摘要: A computational fluid dynamics-Monte Carlo approach (abbreviated as CMC) based on SIMION has been developed for simulating the ions trajectories in both the fluid and electric fields simultaneously, the gas flow effect and collision of the ions with the gas molecules are considered within this approach. Four kinds of physical parameters of the instruments can be obtained by this model: the flow field, the electric field, the ion trajectories and the mobility spectrum. A drift tube ion mobility spectrometer was built and simulated to verify this model. The distribution of gas flow field (velocity, pressure, temperature) was simulated by a 2D geometry. The ions trajectories and ion mobility spectra of the IMS were then calculated. The good agreements between simulation and experiment show that the CMC model has predictive power for modeling ion motion at ambient pressure, and this model can serve as visual aids for intuitively understanding the factors that determine ion transport. (C) 2011 Elsevier B.V. All rights reserved.
关键词[WOS]: MASS-SPECTROMETRY ;  ELECTROSPRAY-IONIZATION ;  ATMOSPHERIC-PRESSURE ;  ORGANIC-COMPOUNDS ;  AMBIENT-PRESSURE ;  HIGH-RESOLUTION ;  SIMULATION ;  SIMION ;  GUIDE ;  TRAP
语种: 英语
WOS记录号: WOS:000299063100002
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/118261
Appears in Collections:中国科学院大连化学物理研究所_期刊论文

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作者单位: 1.Chinese Acad Sci, Dalian Inst Chem Phys, Dalian 116023, Peoples R China
2.Chinese Acad Sci, Grad Sch, Beijing 100039, Peoples R China

Recommended Citation:
Han, Fenglei,Du, Yongzhai,Cheng, Shasha,et al. Computational fluid dynamics-Monte Carlo method for calculation of the ion trajectories and applications in ion mobility spectrometry[J]. INTERNATIONAL JOURNAL OF MASS SPECTROMETRY,2012,309(1):13-21.
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