Coarse-grained molecular dynamics studies of cluster-bombarded benzene crystals

Edward J. Smiley, Zbigniew Postawa, Igor A. Wojciechowski, Nicholas Winograd, Barbara J. Garrison

Research output: Contribution to journalArticle

48 Scopus citations

Abstract

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.

Original languageEnglish (US)
Pages (from-to)6436-6439
Number of pages4
JournalApplied Surface Science
Volume252
Issue number19
DOIs
StatePublished - Jul 30 2006

All Science Journal Classification (ASJC) codes

  • Chemistry(all)
  • Condensed Matter Physics
  • Physics and Astronomy(all)
  • Surfaces and Interfaces
  • Surfaces, Coatings and Films

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