Critical test of bead?spring model to resolve the scaling laws of polymer melts: a molecular dynamics study
Critical test of bead?spring model to resolve the scaling laws of polymer melts: a molecular dynamics study
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解决聚合物熔体缩放定律的珠弹簧模型的关键测试：分子动力学研究
DOI：
10.1080/08927022.2017.1334883
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发表时间：
2017
影响因子：
2.1
通讯作者：
Masubuchi Yuichi
中科院分区：
文献类型：
--
作者：
Takahashi Kazuaki Z.;Yamato Nobuyoshi;Yasuoka Kenji;Masubuchi Yuichi
为了研究珠弹簧Kremer-Grest（KG）模型的内在性质，进行长时间分子动力学模拟。某些比例尺的代表性聚合物的性质进行了比较与理论预测。静态性质的结果满足预期的静态高斯性质，与链长无关。与此相反，短链的动力学性质的结果显示出明显的差异，从理论预测，假设理想的链运动。这清楚地表明，短链动力学的高斯性质不一定是为实际的KG模型建立的，尽管它被设计为具有高斯特性，凭借其随机运动方程。当将KG模型用于涉及相对较短链的应用时，应仔细考虑KG模型的这种内在性质。
To examine the intrinsic nature of the bead–spring Kremer–Grest (KG) model, long-time molecular dynamics simulations are performed. Certain scaling laws for representative polymer properties are compared with theoretical predictions. The results for static properties satisfy the expected static Gaussian nature, irrespective of the chain length. In contrast, the results for the dynamic properties of short chains show a clear discrepancy from theoretical predictions that assume ideal chain motion. This is clear evidence that the Gaussian nature of the dynamics of short chains is not necessarily established for the actual KG model, despite it being designed to have Gaussian characteristics by virtue of its stochastic equations of motion. This intrinsic nature of the KG model should be considered carefully when using this model for applications that involve relatively short chains.