TY - JOUR
T1 - Sputtering kilodalton fragments from polymers
AU - Delcorte, A.
AU - Arezki, B.
AU - Bertrand, P.
AU - Garrison, B. J.
N1 - Funding Information:
The authors thank Karsten Reihs (Bayer Ag, Leverkusen, Germany) who kindly provided the deuterated PS sample. The financial support of the National Science Foundation through the Chemistry Division, the CRIF program and the MRI program are gratefully acknowledged by AD and BJG. Additional computational resources were provided in part by the IBM Selected University Resource Program and the Center for Academic Computing of Perm State University. AD also acknowledges the Belgian Fonds National pour la Recherche Scientifique for financial support. BA is supported by the PAI-IUAP P4/10 Research Program on Reduced Dimensionality Systems of the Belgian Federal State. The ToF-SIMS equipment was acquired with the support of the R é gion Wallonne and FRFC-Loterie Nationale of Belgium.
PY - 2002/6
Y1 - 2002/6
N2 - The sputtering of large fragments from polystyrene oligomers (7.5 kDa) is investigated using classical molecular dynamics. Simulation results obtained with the new adaptative AIREBO potential including long-range van der Waals interactions are compared to calculations performed with the short-range Brenner potential functions. The model qualitatively accounts for the experimental mass spectra and kinetic energy distributions of heavy kilodalton fragments. Concerning the mechanisms, the simulations show that there exists a transition from an atomic cascade, where atoms collide much like billiard balls, to a molecular motion regime, where the energy is stored in the rotation and vibration modes of the molecule and the motions become collective. Large chain segments are sputtered during the molecular motion stage of the interaction.
AB - The sputtering of large fragments from polystyrene oligomers (7.5 kDa) is investigated using classical molecular dynamics. Simulation results obtained with the new adaptative AIREBO potential including long-range van der Waals interactions are compared to calculations performed with the short-range Brenner potential functions. The model qualitatively accounts for the experimental mass spectra and kinetic energy distributions of heavy kilodalton fragments. Concerning the mechanisms, the simulations show that there exists a transition from an atomic cascade, where atoms collide much like billiard balls, to a molecular motion regime, where the energy is stored in the rotation and vibration modes of the molecule and the motions become collective. Large chain segments are sputtered during the molecular motion stage of the interaction.
UR - https://www.scopus.com/pages/publications/0036608859
UR - https://www.scopus.com/pages/publications/0036608859#tab=citedBy
U2 - 10.1016/S0168-583X(02)00902-3
DO - 10.1016/S0168-583X(02)00902-3
M3 - Article
AN - SCOPUS:0036608859
SN - 0168-583X
VL - 193
SP - 768
EP - 774
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
IS - 1-4
ER -