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Title: A molecular dynamics study on slow ion interactions with the polycyclic aromatic hydrocarbon molecule anthracene

Abstract

Atomic collisions with polycyclic aromatic hydrocarbon (PAH) molecules are astrophysically particularly relevant for collision energies of less than 1 keV. In this regime, the interaction dynamics are dominated by elastic interactions. We have employed a molecular dynamics simulation based on analytical interaction potentials to model the interaction of low energy hydrogen and helium projectiles with isolated anthracene (C{sub 14}H{sub 10}) molecules. This approach allows for a very detailed investigation of the elastic interaction dynamics on an event by event basis. From the simulation data the threshold projectile kinetic energies above which direct C atom knock out sets in were determined. Anthracene differential energy transfer cross sections and total (dissociation) cross sections were computed for a wide range of projectile kinetic energies. The obtained results are interpreted in the context of PAH destruction in astrophysical environments.

Authors:
; ;  [1]
  1. KVI Atomic and Molecular Physics, University of Groningen, Zernikelaan 25 NL-9747 AA Groningen (Netherlands)
Publication Date:
OSTI Identifier:
22351343
Resource Type:
Journal Article
Journal Name:
Astrophysical Journal
Additional Journal Information:
Journal Volume: 783; Journal Issue: 1; Other Information: Country of input: International Atomic Energy Agency (IAEA); Journal ID: ISSN 0004-637X
Country of Publication:
United States
Language:
English
Subject:
74 ATOMIC AND MOLECULAR PHYSICS; 79 ASTROPHYSICS, COSMOLOGY AND ASTRONOMY; ANTHRACENE; ASTROPHYSICS; ATOM COLLISIONS; ATOMS; CROSS SECTIONS; ENERGY TRANSFER; HELIUM; HYDROGEN; HYDROGEN 4; KEV RANGE; MOLECULAR DYNAMICS METHOD; MOLECULES; POLYCYCLIC AROMATIC HYDROCARBONS; PROJECTILES; SIMULATION

Citation Formats

Postma, J., Hoekstra, R., Schlathölter, T., and Tielens, A. G. G. M., E-mail: t.a.schlatholter@rug.nl. A molecular dynamics study on slow ion interactions with the polycyclic aromatic hydrocarbon molecule anthracene. United States: N. p., 2014. Web. doi:10.1088/0004-637X/783/1/61.
Postma, J., Hoekstra, R., Schlathölter, T., & Tielens, A. G. G. M., E-mail: t.a.schlatholter@rug.nl. A molecular dynamics study on slow ion interactions with the polycyclic aromatic hydrocarbon molecule anthracene. United States. doi:10.1088/0004-637X/783/1/61.
Postma, J., Hoekstra, R., Schlathölter, T., and Tielens, A. G. G. M., E-mail: t.a.schlatholter@rug.nl. Sat . "A molecular dynamics study on slow ion interactions with the polycyclic aromatic hydrocarbon molecule anthracene". United States. doi:10.1088/0004-637X/783/1/61.
@article{osti_22351343,
title = {A molecular dynamics study on slow ion interactions with the polycyclic aromatic hydrocarbon molecule anthracene},
author = {Postma, J. and Hoekstra, R. and Schlathölter, T. and Tielens, A. G. G. M., E-mail: t.a.schlatholter@rug.nl},
abstractNote = {Atomic collisions with polycyclic aromatic hydrocarbon (PAH) molecules are astrophysically particularly relevant for collision energies of less than 1 keV. In this regime, the interaction dynamics are dominated by elastic interactions. We have employed a molecular dynamics simulation based on analytical interaction potentials to model the interaction of low energy hydrogen and helium projectiles with isolated anthracene (C{sub 14}H{sub 10}) molecules. This approach allows for a very detailed investigation of the elastic interaction dynamics on an event by event basis. From the simulation data the threshold projectile kinetic energies above which direct C atom knock out sets in were determined. Anthracene differential energy transfer cross sections and total (dissociation) cross sections were computed for a wide range of projectile kinetic energies. The obtained results are interpreted in the context of PAH destruction in astrophysical environments.},
doi = {10.1088/0004-637X/783/1/61},
journal = {Astrophysical Journal},
issn = {0004-637X},
number = 1,
volume = 783,
place = {United States},
year = {2014},
month = {3}
}