NIST Time|NIST Home|About NIST|Contact NIST

HomeAll Years:AuthorKeywordTitle2005-2010:AuthorKeywordTitle

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.


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.