Reactive Molecular Dynamics Model of Thermal Decomposition in Polymers.
Reactive Molecular Dynamics Model of Thermal
Decomposition in Polymers.
(2297 K)
Stoliarov, S. I.; Nyden, M. R.; Lyon, R. E.
International SAMPE Symposium and Exhibition, 48th.
Proceedings. Advancing Materials in the Global Economy -
Applications, Emerging Markets and Evolving
Technologies. May 11-15, 2003, Long Beach, CA, Cohen,
L. J.; Ong, C. L.; Arendt, C., Editor(s)(s), 1452-1458
pp, 2003.
Keywords:
polymers; thermal decomposition; molecular dynamics;
polyolefins; equations; simulaiton; algorithms
Abstract:
The application of quantum chemical and molecular
simulation methods can reveal new insights into the
thermal degradation chemistries of materials. This work
presents and employs an extension of classical
force-field-based molecular dynamics to modeling
chemical reactions. The method, which may be called
Reactive Molecular Dynamics (RMD), is used to
investigate, the mechanism and kinetics of the thermal
decomposition in a series of structurally related
polymers including polyethylene, polypropylene, and
polyisobutylene. Preliminary results of the RMD
simulations indicate that changes in the conformational
entropy of decomposing, macromolecules have a profound
effect on the rote of tile decomposition process.
