- Author
- Stoliarov, S. I. | Nyden, M. R. | Lyon, R. E.
- Title
- Reactive Molecular Dynamics Model of Thermal Decomposition in Polymers.
- Coporate
- Galaxy Scientific Corp., Egg Harbor Township, NJ National Institute of Standards and Technology, Gaithersburg, MD Federal Aviation Administration, Atlantic City International Airport, NJ
- Book or Conf
- 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., Editors, 1452-1458 p., 2003
- Keywords
- polymers | thermal decomposition | molecular dynamics | polyolefins | equations | simulaiton | algorithms
- Identifiers
- Reactive Molecular Dynamics (RMD)
- 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.