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 publicationASTROCHEMISTRY
Subtitle of host publicationFrom Laboratory Studies to Astronomical Observations
Pages315-321
Number of pages7
DOIs
Publication statusPublished - 2006 Dec 1
EventASTROCHEMISTRY: From Laboratory Studies to Astronomical Observations - Honolulu, HI, United States
Duration: 2005 Dec 182005 Dec 20

Publication series

NameAIP Conference Proceedings
Volume855
ISSN (Print)0094-243X
ISSN (Electronic)1551-7616

Conference

ConferenceASTROCHEMISTRY: From Laboratory Studies to Astronomical Observations
CountryUnited States
CityHonolulu, HI
Period05/12/1805/12/20

Keywords

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

ASJC Scopus subject areas

  • Physics and Astronomy(all)

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  • 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 ASTROCHEMISTRY: From Laboratory Studies to Astronomical Observations (pp. 315-321). (AIP Conference Proceedings; Vol. 855). https://doi.org/10.1063/1.2359570