Simulations on the thermal decomposition of a poly(dimethylsiloxane) polymer using the ReaxFF reactive force field.

@article{Chenoweth2005SimulationsOT,
  title={Simulations on the thermal decomposition of a poly(dimethylsiloxane) polymer using the ReaxFF reactive force field.},
  author={Kimberly Chenoweth and Sam Cheung and Adri C T van Duin and William A. Goddard and Edward M. Kober},
  journal={Journal of the American Chemical Society},
  year={2005},
  volume={127 19},
  pages={7192-202}
}
To investigate the failure of the poly(dimethylsiloxane) polymer (PDMS) at high temperatures and pressures and in the presence of various additives, we have expanded the ReaxFF reactive force field to describe carbon-silicon systems. From molecular dynamics (MD) simulations using ReaxFF we find initial thermal decomposition products of PDMS to be CH(3) radical and the associated polymer radical, indicating that decomposition and subsequent cross-linking of the polymer is initiated by Si-C bond… CONTINUE READING

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