{"title":"聚乙烯中的快速重离子:模拟路径上的损伤形成","authors":"P. Babaev, R. Voronkov, A. E. Volkov","doi":"arxiv-2409.10935","DOIUrl":null,"url":null,"abstract":"We present results of atomic-level simulations of damage formation along the\npaths of swift heavy ions (SHI) decelerated in the electronic stopping regime\nin amorphous polyethylene. The applied model combines the Monte-Carlo code\nTREKIS-3, which describes excitation of the electronic and atomic systems\naround the ion trajectory, with molecular dynamics simulations of the response\nof the atomic system to the excitation. The simulation results were used to\nreconstruct the damage configuration, shape and size of the damaged region. We\ndemonstrated that the positions of the maximum energy loss and maximum damage\non the ion trajectory do not coincide, being separated by more than 10\nmicrometers. The difference between the thresholds of damage production by ions\nwith energies realizing the opposite shoulders of the Bragg curve of the\nelectronic stopping was found. We also analyzed the spatial distribution of\nchemically active fragments of polyethylene chains formed around the ion\ntrajectory as a function of SHI energy.","PeriodicalId":501234,"journal":{"name":"arXiv - PHYS - Materials Science","volume":"49 1","pages":""},"PeriodicalIF":0.0000,"publicationDate":"2024-09-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"Swift heavy ions in polyethylene: simulation of damage formation along the path\",\"authors\":\"P. Babaev, R. Voronkov, A. E. Volkov\",\"doi\":\"arxiv-2409.10935\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"We present results of atomic-level simulations of damage formation along the\\npaths of swift heavy ions (SHI) decelerated in the electronic stopping regime\\nin amorphous polyethylene. The applied model combines the Monte-Carlo code\\nTREKIS-3, which describes excitation of the electronic and atomic systems\\naround the ion trajectory, with molecular dynamics simulations of the response\\nof the atomic system to the excitation. The simulation results were used to\\nreconstruct the damage configuration, shape and size of the damaged region. We\\ndemonstrated that the positions of the maximum energy loss and maximum damage\\non the ion trajectory do not coincide, being separated by more than 10\\nmicrometers. The difference between the thresholds of damage production by ions\\nwith energies realizing the opposite shoulders of the Bragg curve of the\\nelectronic stopping was found. We also analyzed the spatial distribution of\\nchemically active fragments of polyethylene chains formed around the ion\\ntrajectory as a function of SHI energy.\",\"PeriodicalId\":501234,\"journal\":{\"name\":\"arXiv - PHYS - Materials Science\",\"volume\":\"49 1\",\"pages\":\"\"},\"PeriodicalIF\":0.0000,\"publicationDate\":\"2024-09-17\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"arXiv - PHYS - Materials Science\",\"FirstCategoryId\":\"1085\",\"ListUrlMain\":\"https://doi.org/arxiv-2409.10935\",\"RegionNum\":0,\"RegionCategory\":null,\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"\",\"JCRName\":\"\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"arXiv - PHYS - Materials Science","FirstCategoryId":"1085","ListUrlMain":"https://doi.org/arxiv-2409.10935","RegionNum":0,"RegionCategory":null,"ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"","JCRName":"","Score":null,"Total":0}
引用次数: 0
摘要
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。
Swift heavy ions in polyethylene: simulation of damage formation along the path
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.