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Formation of polyynes and ring-polyyne molecules following fragmentation of polycyclic aromatic hydrocarbons
KTH, School of Engineering Sciences in Chemistry, Biotechnology and Health (CBH), Theoretical Chemistry and Biology.
KTH, School of Engineering Sciences in Chemistry, Biotechnology and Health (CBH), Theoretical Chemistry and Biology.ORCID iD: 0000-0003-0007-0394
2019 (English)In: Monthly notices of the Royal Astronomical Society, ISSN 0035-8711, E-ISSN 1365-2966, Vol. 486, no 2, p. 1875-1881Article in journal (Refereed) Published
Abstract [en]

In this work, we perform molecular dynamic (MD) simulations to investigate the stability and fragmentation processes of vibrationally excited linear polycyclic aromatic hydrocarbons (PAHs). The program of CP2K in combination with the semi-empirical method PM3 is utilized for the MD simulations. The simulations show that the formation of molecular hydrogens (H-2) is different than previous studies, in particular, different than compact PAHs. At high temperatures, linear PAHs tend to open aromatic rings and convert the sp(3) C-C or sp(2) C=C bonds to sp C C bonds by removing H-2; i.e. polyynes are formed in such process. Besides polyynes, PAHs attached with sp-bonded polyyne chains are commonly observed at high temperatures. We notice that due to the addition of flexible tails (polyynes), the ring-polyyne molecules do not dissociate for a long period of time at high temperatures. Such structures facilitate the molecules to survive in the harsh environment of the interstellar medium. In addition, the ring-polyyne structures induce dipole moments that could, in principle, be detected by radio astronomy.

Place, publisher, year, edition, pages
OXFORD UNIV PRESS , 2019. Vol. 486, no 2, p. 1875-1881
Keywords [en]
astrochemistry, molecular processes, methods: laboratory: molecular, ISM: molecules, photodissociation region (PDR)
National Category
Theoretical Chemistry
Identifiers
URN: urn:nbn:se:kth:diva-255492DOI: 10.1093/mnras/stz1014ISI: 000474899400033Scopus ID: 2-s2.0-85067965367OAI: oai:DiVA.org:kth-255492DiVA, id: diva2:1352405
Note

QC 20190918

Available from: 2019-09-18 Created: 2019-09-18 Last updated: 2019-09-18Bibliographically approved

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Chen, TaoLuo, Yi

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