Molecular Dynamics Simulations for Resolving Scaling Laws of Polyethylene Melts
Molecular Dynamics Simulations for Resolving Scaling Laws of Polyethylene Melts
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DOI：
10.3390/polym9010024
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发表时间：
2017-01
期刊：
影响因子：
5
通讯作者：
Kazuaki Z. Takahashi;Ryuto Nishimura;K. Yasuoka;Yuichi Masubuchi
中科院分区：
文献类型：
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作者：
Kazuaki Z. Takahashi;Ryuto Nishimura;K. Yasuoka;Yuichi Masubuchi
通过长时间尺度的分子动力学模拟来估计聚乙烯（PE）联合原子模型的实际物理性质。将代表性聚合物特性的几种标度定律与理论预测进行了比较。内部结构结果表明明显偏离假设理想链静态的理论预测。链运动偏离假设短链理想运动的预测。对于线性粘弹性，缠结的存在或不存在强烈影响理论行为的持续时间。总体而言，结果表明高斯静力学和动力学不一定适用于 PE 的真实原子模型。此外，在将原子模型用于预期典型聚合物行为的应用时，应仔细考虑实际的物理性质。
Long-timescale molecular dynamics simulations were performed to estimate the actual physical nature of a united-atom model of polyethylene (PE). Several scaling laws for representative polymer properties are compared to theoretical predictions. Internal structure results indicate a clear departure from theoretical predictions that assume ideal chain statics. Chain motion deviates from predictions that assume ideal motion of short chains. With regard to linear viscoelasticity, the presence or absence of entanglements strongly affects the duration of the theoretical behavior. Overall, the results indicate that Gaussian statics and dynamics are not necessarily established for real atomistic models of PE. Moreover, the actual physical nature should be carefully considered when using atomistic models for applications that expect typical polymer behaviors.