Abstract
We determined new potential parameters for a calculation of ion mobility in air using the MOBCAL program. In our model, we regard air as a virtual uni-atomic molecular gas. And the Lennard-Jones parameters for various kinds of atoms in molecular ions were determined with simple and systematic methods. Using these parameters, we have calculated the mobilities of product ions from chemical warfare agents, normal saturated hydrocarbons, and illicit drugs. Most of the calculation results showed good agreement with the experimental values. Therefore this calculation method will be useful for understanding of the ion mobility spectrometry in air.
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Acknowledgments
We would like to thank Y. Zama, A. Ishizaki, T. Sato, and T. Kondo for their supports in the experiment using chemical warfare agents. This work was supported by “R&D Program for Implementation of Anti-Crime and Anti-Terrorism Technologies for a Safe and Secure Society”, Funds for integrated promotion of social system reform and research and development of the Ministry of Education, Culture, Sports, Science and Technology, the Japanese Government.
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Takaya, K., Kaneko, T., Tanuma, H. et al. Model calculation for ion mobility in air using the MOBCAL program. Int. J. Ion Mobil. Spec. 19, 227–232 (2016). https://doi.org/10.1007/s12127-016-0203-6
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DOI: https://doi.org/10.1007/s12127-016-0203-6