Molecular dynamics animations of interactions between diradical PAHs. Supplemental to Paper: π-Diradical aromatic soot precursors in flames
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Repository DOI
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Authors
Pascazio, Laura
Martin, Jacob
Menon, Angiras https://orcid.org/0000-0002-6810-2797
Akroyd, Jethro https://orcid.org/0000-0002-2143-8656
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.
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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