Dataset : Formation of interstellar complex polycyclic aromatic hydrocarbons: insights from molecular dynamics simulations of dehydrogenated benzene

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General metadata

Identifiers :
local : FR-18008901306731-2020-11-10 external : doi:10.25666/DATAOSU-2020-11-10 , doi:10.5281/zenodo.3963376
Description :
The data are supplemental materials for the article entitled "Formation of interstellar complex polycyclic aromatic hydrocarbons: insights from molecular dynamics simulations of dehydrogenated benzene" authored by M. Hanine et al.

The data contains:

- Atomistic configurations of the formed PAH molecules (in 4.0 ns) at all studied temperatures are available in .xyz format. These .xyz files contain the atomic coordinates of the formed molecules by giving the total number of atoms that will be read on the first line; the comment text on the second; and the atomic number and three atomic Cartesian coordinates in the following lines. The name of the .xyz file consists of four parts separated by "\_'' including the source molecule type, the temperature, the formation environment (with NP or in gas phase), and the molecular ID (among multiple molecules formed in a simulation). For instance, "C6H2\_300K\_gas\_2.xyz'' stands for the 2nd molecule formed from C6H at 300K in the gas phase. Please read the 'readme.txt' file before using the data.

- A data file that contains the DFT-calculated optimized structures and their atomic coordinates.

- An animation demonstrating the formation process of PAHs on a carbon NP.
Disciplines :
Keywords :

Dates :
Data acquisition : from 2019 to 2020
Data provision : 28 Jul 2020
Metadata record : Creation : 10 Nov 2020 Update : 30 Jun 2022

Update periodicity : no update
Language : English (eng)
Audience : Research
RightsAttribution, Non Commercial, Share Alike
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Quotation

Meriem Hanine, Meng Zhisen, Lu Shiru, Peng Xie, Zhao Wang (2020): Formation of interstellar complex polycyclic aromatic hydrocarbons: insights from molecular dynamics simulations of dehydrogenated benzene. Zenodo. doi:10.25666/DATAOSU-2020-11-10

Administrative metadata

Data creators : Meriem Hanine [1], Meng Zhisen [1], Lu Shiru [1], Peng Xie [2], Zhao Wang [1]
Data collector : Sylvain Picaud [3] [4], Michel Devel [5]
[1] : Department of Physics - Guangxi University
[2] : Guangxi University
[3] : Institut UTINAM (UMR 6213) (Université de Franche-Comté)
[4] : Observatoire des Sciences de l'Univers - Terre, Homme, Environnement, Temps, Astronomie (UAR 3245) (Université de Franche-Comté)
[5] : Franche-Comté Electronique Mécanique Thermique et Optique - Sciences et Technologies (UMR 6174) (École Nationale Supérieure de Mécanique et des Microtechniques)
Publisher : Zenodo
Science contact : Sylvain Picaud website e-mail
Access : available

Technical metadata

Formats : application/pdf, chemical/x-xyz, video/mp4
Data acquisition methods :
Datatype : Dataset

Publications

  • Formation of Interstellar Complex Polycyclic Aromatic Hydrocarbons: Insights from Molecular Dynamics Simulations of Dehydrogenated Benzene (doi:10.3847/1538-4357/abab06)

dat@SUPMICROTECH-ENSMM

dat@SUPMICROTECH-ENSMM is a sub-portal of dat@UBFC, the platform for the description of data from UBFC scientific research. It proposes a description of the digital data sets resulting from scientific research.

Université de Bourgogne, Université de Franche-Comté, UTBM, AgroSup Dijon, ENSMM, BSB, Arts des Metiers