Vibrational Analysis of Semicrystalline Polyethylene Using Molecular Dynamics Simulation

聚乙烯 结晶度 拉曼光谱 正交晶系 材料科学 无定形固体 聚合物 分子动力学 红外光谱学 相间 化学物理 分子物理学 结晶学 物理化学 晶体结构 复合材料 化学 计算化学 有机化学 物理 光学 生物 遗传学
作者
Alexander L. Brayton,In‐Chul Yeh,Jan Andzelm,Gregory C. Rutledge
出处
期刊:Macromolecules [American Chemical Society]
卷期号:50 (17): 6690-6701 被引量:13
标识
DOI:10.1021/acs.macromol.7b00995
摘要

The vibrational spectra of semicrystalline polyethylene and its distinct domains were investigated using molecular dynamics (MD) simulations. A method for the vibrational analysis of the domains within the lamellar stack model of semicrystalline polymers has been developed and demonstrated on semicrystalline polyethylene using force fields having either united atom (UA) or explicit atom (EA) detail. In the UA description, the calculated vibrational spectra were found to differ from the observed skeletal vibrations of polyethylene with the force field used in this work. Therefore, a modified UA force field with different stretching and bending force constants is proposed, which was found to reproduce the observed frequencies of the skeletal vibrations. In the EA description, the vibrational spectra of semicrystalline polyethylene were in satisfactory agreement with typical infrared and Raman signatures of polyethylene melts and crystals. Experimental interpretations regarding the assignment of peaks in the Raman spectra to components of semicrystalline polyethylene were examined. The spectrum of the interphase domain obtained using the EA model was found to be adequately reproduced by a superposition of the spectra of the crystalline and amorphous domains, at variance with experimental observation. The lack of a distinct interphase spectrum in the EA model was attributed to the absence of the CH2 bending peak associated with the orthorhombic phase, despite confirming an orthorhombic crystal structure in the crystalline domain.
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