Swift heavy ions in polyethylene: simulation of damage formation along the path

P. Babaev, R. Voronkov, A. E. Volkov
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Abstract

We present results of atomic-level simulations of damage formation along the paths of swift heavy ions (SHI) decelerated in the electronic stopping regime in amorphous polyethylene. The applied model combines the Monte-Carlo code TREKIS-3, which describes excitation of the electronic and atomic systems around the ion trajectory, with molecular dynamics simulations of the response of the atomic system to the excitation. The simulation results were used to reconstruct the damage configuration, shape and size of the damaged region. We demonstrated that the positions of the maximum energy loss and maximum damage on the ion trajectory do not coincide, being separated by more than 10 micrometers. The difference between the thresholds of damage production by ions with energies realizing the opposite shoulders of the Bragg curve of the electronic stopping was found. We also analyzed the spatial distribution of chemically active fragments of polyethylene chains formed around the ion trajectory as a function of SHI energy.
聚乙烯中的快速重离子:模拟路径上的损伤形成
我们介绍了在非晶态聚乙烯中电子停止机制下减速的迅猛重离子(SHI)沿路径形成损伤的原子级模拟结果。应用的模型结合了 Monte-Carlo 代码 TREKIS-3(该代码描述了围绕离子轨迹的电子和原子系统的激发)和原子系统对激发响应的分子动力学模拟。仿真结果被用于重建损伤构型、损伤区域的形状和大小。结果表明,离子轨迹上的最大能量损失和最大损伤位置并不重合,相距超过 10 厘米。我们发现,能量达到电子停止的布拉格曲线相反肩部的离子所产生的破坏阈值之间存在差异。我们还分析了离子轨迹周围形成的聚乙烯链化学活性碎片的空间分布与 SHI 能量的函数关系。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
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