Sökning: id:"swepub:oai:DiVA.org:kth-255492" >
Formation of polyyn...
Formation of polyynes and ring-polyyne molecules following fragmentation of polycyclic aromatic hydrocarbons
-
- Chen, Tao (författare)
- KTH,Teoretisk kemi och biologi
-
- Luo, Yi, 1965- (författare)
- KTH,Teoretisk kemi och biologi
-
(creator_code:org_t)
- 2019-04-10
- 2019
- Engelska.
-
Ingår i: Monthly notices of the Royal Astronomical Society. - : OXFORD UNIV PRESS. - 0035-8711 .- 1365-2966. ; 486:2, s. 1875-1881
- Relaterad länk:
-
https://urn.kb.se/re...
-
visa fler...
-
https://doi.org/10.1...
-
visa färre...
Abstract
Ämnesord
Stäng
- 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.
Ämnesord
- NATURVETENSKAP -- Kemi -- Teoretisk kemi (hsv//swe)
- NATURAL SCIENCES -- Chemical Sciences -- Theoretical Chemistry (hsv//eng)
Nyckelord
- astrochemistry
- molecular processes
- methods: laboratory: molecular
- ISM: molecules
- photodissociation region (PDR)
Publikations- och innehållstyp
- ref (ämneskategori)
- art (ämneskategori)
Hitta via bibliotek
Till lärosätets databas