聚苯乙烯和聚乙烯刚性的分子动力学研究
Molecular Dynamics Study of Stiffness in Polystyrene and Polyethylene
摘要：
本文采用三维朗之万分子动力学模拟研究了聚苯乙烯（PS）和聚乙烯（PE）的刚性。硬聚合物具有非常小的弯曲，因此，它们的端到端距离大于软聚合物。量子点激光器可以建立为浸在液体中的胶体颗粒，并通过聚合物刷接枝以保持溶液。本文通过对PS和PE分子结构的研究，指出其主要原因是PS主链碳原子周围有较大的苯基基团，而不是PE含有氢原子。结果表明，PS无规卷曲的平均半径大于PE，这直接影响了量子点的维持。此外，温度升高的平均半径的影响进行了研究。我们的研究结果表明，通过增加温度，这两种聚合物往往会延长，并在所有温度下，预测更多的半径为PS而不是PE，但有趣的是，在短链和长链的差异。我们发现，刚度增强是不一样的，在短和长的聚合物和行为是非常不同的。我们的结果表明，与实验和理论研究很好的一致性。
英文摘要：
In this paper, we have studied polystyrene (PS) and polyethylene (PE) stiffness by 3-dimensional Langevin Molecular Dynamics simulation. Hard polymers have a very small bending, and thus, their end-to-end distance is more than soft polymers. Quantum dot lasers can be established as colloidal particles dipped in a liquid and grafted by polymer brushes to maintain the solution. Here by a study on molecular structures of PS and PE, we show that the principle reason lies on large phenyl groups around the backbone carbons of PS, rather than a PE with Hydrogen atoms. Our results show that the mean radius of PS random coil is more than PE which directly affects the quantum dot maintenance. In addition, effect of temperature increase on the mean radius is investigated. Our results show that by increasing temperature, both polymers tend to lengthen, and at all temperatures a more radius is predicted for PS rather than PE, but interestingly, with a difference in short and long chains. We show that stiffness enhancement is not the same at short and long polymers and the behavior is very different. Our results show a good consonance with both experimental and theoretical studies.
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