Comparison of oxidation resistance of UHMWPE and POM in H2O 2 solution from ReaxFF reactive molecular dynamics simulations

Research output: Journal Publications and Reviews (RGC: 21, 22, 62)21_Publication in refereed journalpeer-review

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  • Wu Chen
  • Hai-Tao Duan
  • Ka-Li Gu
  • Hong-Fei Shang
  • Jian Li


Original languageEnglish
Pages (from-to)10311-10318
Journal / PublicationJournal of Physical Chemistry B
Issue number34
Publication statusPublished - 28 Aug 2014


The oxidation mechanism of ultra-high-molecular-weight polyethylene (UHMWPE) and polyoxymethylene (POM) in hydrogen peroxide solution was investigated by molecular dynamics (MD) simulations via reactive force field (ReaxFF) method. MD results from ReaxFF suggested that UHMWPE provided better antioxidation activity at high temperature (>373 K) than its POM counterpart in the same concentration of hydrogen peroxide solution. Furthermore, POM was relatively more susceptible to erosion and swelling because of the infiltration of H2O2 solution. Calculations of the diffusion coefficient at different temperatures permit further understanding of the chemical phenomena involved in the level of oxidation in the course of MD simulations. Results of the simulations are generally consistent with the previous experimental available in literature. The simulations also provide new insights into understanding the mechanism resulting oxidation products among the interested polymers. © 2014 American Chemical Society.

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