Short-time fourier transform analysis of Ab initio molecular dynamics simulation

Collision reaction between CN and C4H6

Mari Tamaoki, Yusuke Yamauchi, Hiromi Nakai

    Research output: Contribution to journalArticle

    10 Citations (Scopus)

    Abstract

    Collision reactions between cyano radical (CN) and dimethylacetylene (C4H6) are thought to occur in the atmosphere of Saturn's moon Titan. However, it is difficult to reproduce reactions occurring in unique environments to study their dynamical processes. In this study, collision reactions between CN and C4H6 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 autocorrelation functions obtained by the AIMD simulations, which has been recently developed by our research group, was performed to examine the nonequilibrium 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
    Pages (from-to)436-442
    Number of pages7
    JournalJournal of Computational Chemistry
    Volume26
    Issue number5
    DOIs
    Publication statusPublished - 2005 Apr 15

    Fingerprint

    Short-time Fourier Transform
    Molecular Dynamics Simulation
    Molecular dynamics
    Fourier transforms
    Collision
    Computer simulation
    Moon
    Power spectrum
    Autocorrelation
    Substitution reactions
    Spectrogram
    Autocorrelation Function
    Power Spectrum
    Non-equilibrium
    Atmosphere
    Substitution
    Simulation
    dimethylacetylene

    Keywords

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

    ASJC Scopus subject areas

    • Chemistry(all)
    • Safety, Risk, Reliability and Quality

    Cite this

    Short-time fourier transform analysis of Ab initio molecular dynamics simulation : Collision reaction between CN and C4H6. / Tamaoki, Mari; Yamauchi, Yusuke; Nakai, Hiromi.

    In: Journal of Computational Chemistry, Vol. 26, No. 5, 15.04.2005, p. 436-442.

    Research output: Contribution to journalArticle

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