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

Mari Tamaoki, Daisuke Sakura, Yusuke Yamauchi, Hiromi Nakai

研究成果: Conference contribution

抜粋

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.

元の言語English
ホスト出版物のタイトルASTROCHEMISTRY
ホスト出版物のサブタイトルFrom Laboratory Studies to Astronomical Observations
ページ315-321
ページ数7
DOI
出版物ステータスPublished - 2006 12 1
イベントASTROCHEMISTRY: From Laboratory Studies to Astronomical Observations - Honolulu, HI, United States
継続期間: 2005 12 182005 12 20

出版物シリーズ

名前AIP Conference Proceedings
855
ISSN(印刷物)0094-243X
ISSN(電子版)1551-7616

Conference

ConferenceASTROCHEMISTRY: From Laboratory Studies to Astronomical Observations
United States
Honolulu, HI
期間05/12/1805/12/20

ASJC Scopus subject areas

  • Physics and Astronomy(all)

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  • これを引用

    Tamaoki, M., Sakura, D., Yamauchi, Y., & Nakai, H. (2006). Collision reactions between CN and C2H2: Short-time fourier transform analysis of AIMD simulation. : ASTROCHEMISTRY: From Laboratory Studies to Astronomical Observations (pp. 315-321). (AIP Conference Proceedings; 巻数 855). https://doi.org/10.1063/1.2359570