Coarse-grained molecular dynamics studies of cluster-bombarded benzene crystals
Coarse-grained molecular dynamics studies of cluster-bombarded benzene crystals
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DOI：
10.1016/j.apsusc.2006.02.095
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发表时间：
2006-07-30
影响因子：
6.7
通讯作者：
Garrison, Barbara J.
中科院分区：
文献类型：
--
作者：
Smiley, Edward J.;Postawa, Zbigniew;Garrison, Barbara J.
随着高能团簇射束成为西姆斯的标准分析探针，由于大的溅射产率，模拟更大的晶体现在是建模社区的一个要求。随着晶体越来越大，计算机资源成为一个限制。尽管计算机技术已经发展到包括大型存储器系统和快速处理器，但仍然存在具有足够的资源来运行计算的问题。这篇手稿报告了一种方法，研究一个完整的晶体苯的影响后，与500 eV的C-60弹丸使用粗粒模型。为这个模型开发的潜力将苯的C-H键合并成一个单一的粗粒珠。这种粗粒度的方法有几个优点原子模型的时间量来执行这些计算已大大减少，该样本的潜力是成对的加性潜力。一个讨论是如何比较这些结果与完全原子计算使用AIREBO潜力。(c)2006 Elsevier B. V.保留所有权利。
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-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. (c) 2006 Elsevier B.V. All rights reserved.