TY - JOUR
T1 - Coarse-grained molecular dynamics studies of cluster-bombarded benzene crystals
AU - Smiley, Edward J.
AU - Postawa, Zbigniew
AU - Wojciechowski, Igor A.
AU - Winograd, Nicholas
AU - Garrison, Barbara J.
PY - 2006/7/30
Y1 - 2006/7/30
N2 - As high-energy cluster projectile beams become standard analysis probes for SIMS, simulating larger crystals is now a requirement for the modeling community due to the large sputtering yields. As crystals get larger, computer resources become a limitation. Even though computer technology has evolved to include large memory systems and fast processors, there are still issues with having sufficient resources to run a calculation. This manuscript reports a method of studying a full crystal of benzene after impact with a 500 eV C 60 projectile using a coarse-grained model. The potentials developed for this model incorporate the C{single bond}H bond of benzene into a single coarse-grained bead. This coarse-grained method has several advantages over atomistic models-the amount of time to perform these calculations has been drastically reduced and the potentials for this sample are pair-wise additive potentials. A discussion is made as to how these results compare to those obtained with fully atomistic calculations using the AIREBO potential.
AB - As high-energy cluster projectile beams become standard analysis probes for SIMS, simulating larger crystals is now a requirement for the modeling community due to the large sputtering yields. As crystals get larger, computer resources become a limitation. Even though computer technology has evolved to include large memory systems and fast processors, there are still issues with having sufficient resources to run a calculation. This manuscript reports a method of studying a full crystal of benzene after impact with a 500 eV C 60 projectile using a coarse-grained model. The potentials developed for this model incorporate the C{single bond}H bond of benzene into a single coarse-grained bead. This coarse-grained method has several advantages over atomistic models-the amount of time to perform these calculations has been drastically reduced and the potentials for this sample are pair-wise additive potentials. A discussion is made as to how these results compare to those obtained with fully atomistic calculations using the AIREBO potential.
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U2 - 10.1016/j.apsusc.2006.02.095
DO - 10.1016/j.apsusc.2006.02.095
M3 - Article
AN - SCOPUS:33747191758
SN - 0169-4332
VL - 252
SP - 6436
EP - 6439
JO - Applied Surface Science
JF - Applied Surface Science
IS - 19
ER -