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Molecular dynamics animations of interactions between diradical PAHs. Supplemental to Paper: π-Diradical aromatic soot precursors in flames


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Dataset

Change log

Authors

Pascazio, Laura 
Martin, Jacob 
Kaiser, Katharina 

Description

This dataset contains five movie files, provided as supplementary information for the submitted publication "π-Diradical aromatic soot precursors in flames". Each movie file shows the interactions between two diradical PAHs as predicted by a combination of classical molecular dynamics for the physical interactions and quantum molecular dynamics for the bond formation/reactive interactions. These movies show diradical PAHs interacting both physically and chemically at flame temperatures, highlighting their potential to act as precursors for soot formation. More details are found in the main publication.

Version

Software / Usage instructions

These are animation files. Most standard video player applications will be able to open them.

Keywords

soot formation, diradical, PAHs, molecular dynamics, inception

Publisher

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