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首页> 外文期刊>Japanese journal of applied physics >Structural change of damaged polyethylene by beta-decay of substituted tritium using reactive force field
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Structural change of damaged polyethylene by beta-decay of substituted tritium using reactive force field

机译：反应力场β腐烂损伤聚乙烯的结构变化

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The molecular mechanism of structural change caused by the beta-decay of substituted tritium on DNA or polymeric materials is still being unsolved and it is hard to study the decay effect of tritium solely by experiment. In order to study the structural changes of damaged polyethylene caused by the decay effect of tritium, we randomly removed hydrogen atoms from the polyethylene chain and performed molecular dynamics (MD) simulations using the reactive force field (ReaxFF). We adopted two parameter sets of ReaxFF and evaluated their reliability by comparing the atomic forces with density functional theory calculations. The results of MD simulations at a low temperature of 100 K show that the structure of polyethylene will be less ordered when losing more hydrogen atoms. It is observed that a double bond or a cyclic structure will be formed when two carbon atoms, which are the nearest or next-nearest neighbors, lose hydrogen atoms.
机译：由DNA或聚合物材料的β腐烂引起的结构变化的分子机制仍然是未解决的，并且难以通过实验研究氚的衰减效应。 为了研究氚衰减效应引起的损伤聚乙烯的结构变化，我们从聚乙烯链中随机除去氢原子，并使用反应力场（Reaxff）进行分子动力学（MD）模拟。 我们采用了两个参数Reaxff，并通过比较了具有密度泛函理论计算的原子力来评估其可靠性。 在100 k的低温下MD模拟的结果表明，当失去更多的氢原子时，聚乙烯的结构将减少较少。 观察到，当两个是最近的邻近邻居失去氢原子时，将形成双键或环状结构。

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