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

Mari Tamaoki; Daisuke Sakura; Yusuke Yamauchi; Hiromi Nakai

doi:10.1063/1.2359570

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 proceeding › Conference contribution › peer-review

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 language	English
Title of host publication	ASTROCHEMISTRY
Subtitle of host publication	From Laboratory Studies to Astronomical Observations
Pages	315-321
Number of pages	7
DOIs	https://doi.org/10.1063/1.2359570
Publication status	Published - 2006
Event	ASTROCHEMISTRY: From Laboratory Studies to Astronomical Observations - Honolulu, HI, United States Duration: 18 Dec 2005 → 20 Dec 2005

Publication series

Name	AIP Conference Proceedings
Volume	855
ISSN (Print)	0094-243X
ISSN (Electronic)	1551-7616

Conference

Conference	ASTROCHEMISTRY: From Laboratory Studies to Astronomical Observations
Country/Territory	United States
City	Honolulu, HI
Period	18/12/05 → 20/12/05

Keywords

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

Access to Document

10.1063/1.2359570

Cite this

@inproceedings{d5f6cdc5ef1a4b7ab971854f65130fda,

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

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.",

keywords = "Ab initio molecular dynamics simulation, Collision reaction, Cyano radical, Short-time Fourier transform, Unsaturated hydrocarbon",

author = "Mari Tamaoki and Daisuke Sakura and Yusuke Yamauchi and Hiromi Nakai",

year = "2006",

doi = "10.1063/1.2359570",

language = "English",

isbn = "0735403511",

series = "AIP Conference Proceedings",

pages = "315--321",

booktitle = "ASTROCHEMISTRY",

}

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. AIP Conference Proceedings, vol. 855, pp. 315-321, ASTROCHEMISTRY: From Laboratory Studies to Astronomical Observations, Honolulu, HI, United States, 18/12/05. 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 et al.
ASTROCHEMISTRY: From Laboratory Studies to Astronomical Observations. 2006. p. 315-321 (AIP Conference Proceedings; Vol. 855).

Research output: Chapter in Book/Report/Conference proceeding › Conference contribution › peer-review

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T1 - Collision reactions between CN and C2H2

T2 - ASTROCHEMISTRY: From Laboratory Studies to Astronomical Observations

AU - Tamaoki, Mari

AU - Sakura, Daisuke

AU - Yamauchi, Yusuke

AU - Nakai, Hiromi

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N2 - 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.

AB - 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.

KW - Ab initio molecular dynamics simulation

KW - Collision reaction

KW - Cyano radical

KW - Short-time Fourier transform

KW - Unsaturated hydrocarbon

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DO - 10.1063/1.2359570

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SN - 9780735403512

T3 - AIP Conference Proceedings

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BT - ASTROCHEMISTRY

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