Stress–Strain Relationships in Hydroxyl Substituted Polyethylene

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• 作者：Gourav Shrivastav ; Manish Agarwal
• 刊名：Journal of Physical Chemistry B
• 出版年：2016
• 出版时间：August 4, 2016
• 年：2016
• 卷：120
• 期：30
• 页码：7598-7605
• 全文大小：418K
• 年卷期：0
• ISSN：1520-5207

文摘

Stress–strain relationships in semicrystalline hydroxylated polyethylene are studied using all-atom molecular dynamics simulations. Chain sizes ranging from 50 to 2000 carbons are gradually cooled from melt in order to obtain semicrystalline samples for pure, 4%, and 8% hydroxylated chains. Local orientational order of the polymer backbone and hydrogen bonding behavior is studied. The effects of −OH substitution and chain length on stress–strain relationships are examined at 300 K. The number of hydrogen bonds is found to be independent of the chain length. Stress–strain relationships are generally unaffected by 4% hydroxyl substitution in long chain polyethylene. The presence of 8% −OH tends to increase the elastic limit of the material. A method for comparing semicrystalline samples of substituted and unsubstituted polymeric chains is presented by eliminating differences in alignment, distribution, and extent of crystallization.