Kinetic Monte Carlo simulations of flow-induced nucleation in polymer melts.
Kinetic Monte Carlo simulations of flow-induced nucleation in polymer melts.
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DOI：
10.1039/b901606f
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发表时间：
2010
影响因子：
3.4
通讯作者：
Richard S. Graham;P. Olmsted
中科院分区：
文献类型：
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作者：
Richard S. Graham;P. Olmsted
我们推导了动力学蒙特卡罗算法来模拟聚合物熔体中的流动诱导成核。结晶动力学通过流动下无定形链的拉伸和取向来改变，这是由最近的非线性管理论建模的。通过同步布朗动力学模拟对流动下微晶的旋转进行建模。我们的动力学蒙特卡罗方法在模拟成核方面非常有效，并且即使在低过冷情况下也很容易处理。模拟预测瞬态和稳态剪切下的成核增强。此外，该模型预测了足够快的流动时，类似栅格的细长核的生长，这些核是通过纯动力学机制生长的。
We derive a kinetic Monte Carlo algorithm to simulate flow-induced nucleation in polymer melts. The crystallisation kinetics are modified by both stretching and orientation of the amorphous chains under flow, which is modelled by a recent non-linear tube theory. Rotation of the crystallites under flow is modelled by a simultaneous Brownian dynamics simulation. Our kinetic Monte Carlo approach is highly efficient at simulating nucleation and is tractable even at low under-cooling. The simulations predict enhanced nucleation under both transient and steady state shear. Furthermore the model predicts the growth of shish-like elongated nuclei for sufficiently fast flows, which grow by a purely kinetic mechanism.