| Cite this article as: Niu Zhen-Wei,He Rong,Zhu Wen-Kun,Yuan Chang-Ying,Tang Mei,Ge Ni-Na,Diao Rui-Min,Wu Xiao-Gang. Theoretical calculation of the anisotropic optical properties of poly-methyl methacrylate and polycarbonate [J]. J. At. Mol. Phys.(原子与分子物理学报), 2023, 40: 011002 (in Chinese) |
| Theoretical calculation of the anisotropic optical properties of poly-methyl methacrylate and polycarbonate |
| Hits 474 Download times 189 Received:December 17, 2021 Revised:January 06, 2022 |
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| Key Words
Poly-methyl methacrylate Polycarbonate Optical properties Density functional theory Molecular dynamics |
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| Abstract
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| As important optical film materials, polymethyl methacrylate (PMMA) and polycarbonate (PC) have achieved the wide application in many industrial fields. In this work, the anisotropic optical properties of these two polymers were systematically studied, and the effects of different molecular chain lengths and microstructures on their anisotropic optical properties were compared by using density functional theory combined with molecular dynamics methods. Our results indicate that both PMMA and PC have high intrinsic birefringence, and the length of the molecular chain has a significant influence on the intrinsic refractive index. In the visible light range, the intrinsic birefringence of PMMA monomer unit is more than 10%, while that of PMMA trimer unit is less than 4%. For bulk structure polymers, during the process of stretching from a cubic structure to a thickness of only 6 Å, the maximum difference in refractive index in different directions of PC is as high as 6%, whereas the difference of PMMA is only 1.3% in the same case. This work may provide extensive insights into the causes and influence factors of the anisotropic optical characteristics of PMMA and PC polymers, so as to further guide and promote their development and application in more fields. |
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