Stress-Strain Relationships in Hydroxyl Substituted Polyethylene

G Shrivastav and M Agarwal, JOURNAL OF PHYSICAL CHEMISTRY B, 120, 7598-7605 (2016).

DOI: 10.1021/acs.jpcb.6b05275

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.

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