Reactive Molecular Dynamics Model of Thermal Decomposition in Polymers.
Reactive Molecular Dynamics Model of Thermal
Decomposition in Polymers.
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
polymers; thermal decomposition; molecular dynamics;
polyolefins; equations; simulaiton; algorithms
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.