TY - JOUR
T1 - Molecular dynamics study of polystyrene bond-breaking and crosslinking under C60 and Arn cluster bombardment
AU - Czerwinski, Bartlomiej
AU - Postawa, Zbigniew
AU - Garrison, Barbara J.
AU - Delcorte, Arnaud
N1 - Funding Information:
B.C. and A.D. wish to thank the Belgian Fonds National pour la Recherche Scientifique (FNRS) for financial support. B.J.G. acknowledges financial support from Grant CHE-0901564 , which is administered by the Chemistry Division of the National Science Foundation . Computational resources were provided by the Institut de calcul intensif et de stockage de masse at Université Catholique de Louvain.
PY - 2013
Y1 - 2013
N2 - Molecular dynamics computer simulations are used to elucidate the bond-breaking and crosslinking processes induced by 2.5 keV C60 and Arn cluster bombardment in an amorphous sec-butyl-terminated polystyrene sample. The obtained results indicate that replacement of C 60 by Ar18 or Ar60 projectiles leads to the decrease of the number of broken bonds and, hence, to the decrease of formation of new intra- and intermolecular (crosslinking) bonds. When the number of atoms in the Arn cluster is increased from 60 to 250 or more, the total number of broken bonds and the total number of newly created bonds reach a zero value. Additional comparison to the case of a fullerite crystal reveals that the change of material properties leads to almost 7.5-fold reduction of the efficiency of the crosslinking process.
AB - Molecular dynamics computer simulations are used to elucidate the bond-breaking and crosslinking processes induced by 2.5 keV C60 and Arn cluster bombardment in an amorphous sec-butyl-terminated polystyrene sample. The obtained results indicate that replacement of C 60 by Ar18 or Ar60 projectiles leads to the decrease of the number of broken bonds and, hence, to the decrease of formation of new intra- and intermolecular (crosslinking) bonds. When the number of atoms in the Arn cluster is increased from 60 to 250 or more, the total number of broken bonds and the total number of newly created bonds reach a zero value. Additional comparison to the case of a fullerite crystal reveals that the change of material properties leads to almost 7.5-fold reduction of the efficiency of the crosslinking process.
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U2 - 10.1016/j.nimb.2012.11.030
DO - 10.1016/j.nimb.2012.11.030
M3 - Article
AN - SCOPUS:84884812302
VL - 303
SP - 23
EP - 27
JO - Nuclear Instruments and Methods in Physics Research, Section B: Beam Interactions with Materials and Atoms
JF - Nuclear Instruments and Methods in Physics Research, Section B: Beam Interactions with Materials and Atoms
SN - 0168-583X
ER -