Molecular dynamics study of polystyrene bond-breaking and crosslinking under C60 and Arn cluster bombardment

Bartlomiej Czerwinski; Zbigniew Postawa; Barbara J. Garrison; Arnaud Delcorte

doi:10.1016/j.nimb.2012.11.030

Molecular dynamics study of polystyrene bond-breaking and crosslinking under C₆₀ and Ar_n cluster bombardment

Bartlomiej Czerwinski
, Zbigniew Postawa
, Barbara J. Garrison
, Arnaud Delcorte

Research output: Contribution to journal › Article › peer-review

19 Scopus citations

Abstract

Molecular dynamics computer simulations are used to elucidate the bond-breaking and crosslinking processes induced by 2.5 keV C₆₀ and Ar_n 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 Ar_n 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.

Original language	English (US)
Pages (from-to)	23-27
Number of pages	5
Journal	Nuclear Instruments and Methods in Physics Research, Section B: Beam Interactions with Materials and Atoms
Volume	303
DOIs	https://doi.org/10.1016/j.nimb.2012.11.030
State	Published - 2013

All Science Journal Classification (ASJC) codes

Nuclear and High Energy Physics
Instrumentation

Access to Document

10.1016/j.nimb.2012.11.030

Cite this

@article{13a99163a3954a1884561a417b1531b5,

title = "Molecular dynamics study of polystyrene bond-breaking and crosslinking under C60 and Arn cluster bombardment",

abstract = "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.",

author = "Bartlomiej Czerwinski and Zbigniew Postawa and Garrison, \{Barbara J.\} and Arnaud Delcorte",

note = "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 Universit{\'e} Catholique de Louvain.",

year = "2013",

doi = "10.1016/j.nimb.2012.11.030",

language = "English (US)",

volume = "303",

pages = "23--27",

journal = "Nuclear Instruments and Methods in Physics Research, Section B: Beam Interactions with Materials and Atoms",

issn = "0168-583X",

publisher = "Elsevier B.V.",

}

Molecular dynamics study of polystyrene bond-breaking and crosslinking under C₆₀ and Ar_n cluster bombardment. / Czerwinski, Bartlomiej; Postawa, Zbigniew; Garrison, Barbara J. et al.
In: Nuclear Instruments and Methods in Physics Research, Section B: Beam Interactions with Materials and Atoms, Vol. 303, 2013, p. 23-27.

Research output: Contribution to journal › Article › peer-review

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.

UR - https://www.scopus.com/pages/publications/84884812302

UR - https://www.scopus.com/pages/publications/84884812302#tab=citedBy

U2 - 10.1016/j.nimb.2012.11.030

DO - 10.1016/j.nimb.2012.11.030

M3 - Article

AN - SCOPUS:84884812302

SN - 0168-583X

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

ER -

Molecular dynamics study of polystyrene bond-breaking and crosslinking under C₆₀ and Ar_n cluster bombardment

Abstract

All Science Journal Classification (ASJC) codes

Access to Document

Other files and links

Fingerprint

Cite this