- 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.