结晶度
红外光谱学
密度泛函理论
光谱学
分子振动
材料科学
分子动力学
红外线的
太赫兹辐射
吸收光谱法
聚合物
单体
傅里叶变换红外光谱
吸收(声学)
分子
化学
计算化学
光电子学
光学
物理
有机化学
复合材料
量子力学
作者
Nobuya Hiroshiba,Mitsuru Akiraka,Hirotaka Kojima,Satoshi Ohnishi,Atsushi Ebata,Hideto Tsuji,Saburo Tanaka,Kazuto Koike,Seiichiro Ariyoshi
标识
DOI:10.1016/j.physb.2022.414488
摘要
The broadband vibrations of poly l-lactide (PLLA) were investigated by terahertz (THz) spectroscopy in the range of 2–16 THz, infrared (IR) spectroscopy, density functional theory (DFT), and classical molecular dynamics (MD) simulations. Characteristic functional group peaks were observed in the IR spectra, which were independent of the crystallinity. A simple model analysis utilizing DFT calculations with an isolated l-lactide monomer and MD simulations for nine polymer chains in a unit cell were performed to investigate the origin of intra-molecular vibrations between molecular chains. Experimentally observed peaks in the THz region were assigned to the inter- and intra-molecular vibration modes. Results showed that classical MD calculations are a particularly powerful tool for the vibrational-mode analysis of inter-molecular interactions.
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