Computational study on acetophenone in amorphous polyethylene
Computational study on acetophenone in amorphous polyethylene
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DOI：
10.1007/s00894-017-3447-0
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发表时间：
2017-09
影响因子：
2.2
通讯作者：
S. Iwata;H. Uehara;T. Takada
中科院分区：
文献类型：
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作者：
S. Iwata;H. Uehara;T. Takada
聚乙烯（PE）被广泛用作电绝缘材料。苯乙酮（AP）是聚乙烯中的主要残留物，被认为是绝缘劣化的原因之一。然而，AP的影响的物理化学解释仍然未知。因此，在本研究中，AP分子在无定形PE的行为进行了研究，使用分子动力学（MD）模拟和量子化学计算。首先，从分子静电势（MEP）、分子轨道和能级的角度评估了AP分子的基本性质。随后，使用MD模拟研究了含有AP分子的无定形PE系统。结果清楚地表明，AP不会大大改变无定形PE的密度和回转半径。使用从MD模拟获得的结构的一部分进行量子计算，这表明AP作为无定形PE中的陷阱位点。研究还表明，在外加电场作用下，总态密度（DOS）随外加电场方向的变化而变化。这些计算结果有助于解释以前的实验结果。
Polyethylene (PE) is widely used as an electrical insulating material. Acetophenone (AP) is a major residue in PE and is considered one of the causes of insulation deterioration. However, the physicochemical explanation of the influence of AP is still unknown. Therefore, in the present study, the behavior of AP molecules in amorphous PE was investigated using molecular dynamics (MD) simulations and quantum chemical calculation. First, the basic properties of the AP molecule were evaluated from the viewpoint of molecular electrostatic potential (MEP), molecular orbitals, and energy levels. Subsequently, an amorphous PE system containing AP molecules was studied using MD simulations. The results clearly indicate that AP does not greatly change the density and radius of gyration of amorphous PE. Quantum computations were performed using a part of the structure obtained from the MD simulations, suggesting that AP acts as a trap site in amorphous PE. It was also revealed that under the external electric field, the total density of state (DOS) changes with a dependence on the applied direction. Results of these calculations help in explaining previous experimental results.