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Reactive Molecular Dynamics Model of Thermal Decomposition in Polymers.


pdf icon 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.