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

RightsAttribution, Non Commercial, Share Alike
vignette

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:10.5281/zenodo.3963376

General metadata

Identifier : local : FR-18008901306731-2020-11-10 external : 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 : 10 Nov 2020

Update periodicity : no update
Language : English (eng)
Audience : Research

Administrative metadata

Data creatorsAffiliation
Meriem HanineDoP-GXU (CHN)
Meng ZhisenDoP-GXU (CHN)
Lu ShiruDoP-GXU (CHN)
Peng XieGXU (CHN)
Zhao WangDoP-GXU (CHN)
ContributorsAffiliationRole
Sylvain PicaudUTINAM (FRA)data collector
Michel DevelFEMTO-ST (FRA)data collector
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)
About
Terms of use
Contact
© OSU-THETA, CNRS