Collision reactions between CN and C2H2: Short-time fourier transform analysis of AIMD simulation

Mari Tamaoki, Daisuke Sakura, Yusuke Yamauchi, Hiromi Nakai

    Research output: Chapter in Book/Report/Conference proceedingConference contribution

    Abstract

    Collision reactions between the cyano radical (CN) and unsaturated hydrocarbons (C2H2), which occur in the atmosphere of Saturn's moon Titan, were investigated using ab initio molecular dynamics (AIMD) simulations. The simulation results were categorized into three kinds: nonreactive collision, incorporation, and substitution. Short-time Fourier transform analysis of velocity auto-correlation functions obtained by the AIMD simulations was performed to examine the non-equilibrium condition of the vibrational states. Spectrograms, which correspond to the time evolution of power spectra, clarify the relationship between the three reaction channels and the dynamical changes of the vibrational states.

    Original languageEnglish
    Title of host publicationAIP Conference Proceedings
    Pages315-321
    Number of pages7
    Volume855
    DOIs
    Publication statusPublished - 2006
    EventASTROCHEMISTRY: From Laboratory Studies to Astronomical Observations - Honolulu, HI
    Duration: 2005 Dec 182005 Dec 20

    Other

    OtherASTROCHEMISTRY: From Laboratory Studies to Astronomical Observations
    CityHonolulu, HI
    Period05/12/1805/12/20

    Fingerprint

    molecular dynamics
    vibrational states
    collisions
    nonequilibrium conditions
    spectrograms
    simulation
    Titan
    Saturn
    natural satellites
    autocorrelation
    power spectra
    hydrocarbons
    substitutes
    atmospheres

    Keywords

    • Ab initio molecular dynamics simulation
    • Collision reaction
    • Cyano radical
    • Short-time Fourier transform
    • Unsaturated hydrocarbon

    ASJC Scopus subject areas

    • Physics and Astronomy(all)

    Cite this

    Tamaoki, M., Sakura, D., Yamauchi, Y., & Nakai, H. (2006). Collision reactions between CN and C2H2: Short-time fourier transform analysis of AIMD simulation. In AIP Conference Proceedings (Vol. 855, pp. 315-321) https://doi.org/10.1063/1.2359570

    Collision reactions between CN and C2H2 : Short-time fourier transform analysis of AIMD simulation. / Tamaoki, Mari; Sakura, Daisuke; Yamauchi, Yusuke; Nakai, Hiromi.

    AIP Conference Proceedings. Vol. 855 2006. p. 315-321.

    Research output: Chapter in Book/Report/Conference proceedingConference contribution

    Tamaoki, M, Sakura, D, Yamauchi, Y & Nakai, H 2006, Collision reactions between CN and C2H2: Short-time fourier transform analysis of AIMD simulation. in AIP Conference Proceedings. vol. 855, pp. 315-321, ASTROCHEMISTRY: From Laboratory Studies to Astronomical Observations, Honolulu, HI, 05/12/18. https://doi.org/10.1063/1.2359570
    Tamaoki M, Sakura D, Yamauchi Y, Nakai H. Collision reactions between CN and C2H2: Short-time fourier transform analysis of AIMD simulation. In AIP Conference Proceedings. Vol. 855. 2006. p. 315-321 https://doi.org/10.1063/1.2359570
    Tamaoki, Mari ; Sakura, Daisuke ; Yamauchi, Yusuke ; Nakai, Hiromi. / Collision reactions between CN and C2H2 : Short-time fourier transform analysis of AIMD simulation. AIP Conference Proceedings. Vol. 855 2006. pp. 315-321
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