- Author
-
Nyden, M. R.
- Title
- Molecular Dynamics Modeling of Thermal Degradation in Polymers.
- Coporate
- National Institute of Standards and Technology, Gaithersburg, MD
- Sponsor
- Federal Aviation Administration, Washington, DC
- Report
-
DOT/FAA/AR-97/100; AAR-422
November 1998
- Distribution
- AVAILABLE FROM National Technical Information Service (NTIS), Technology Administration, U.S. Department of Commerce, Springfield, VA 22161. Telephone: 1-800-553-6847 or 703-605-6000; Fax: 703-605-6900. Website: http://www.ntis.gov
- Contract
- DTFA003-92-Z-0018
- Book or Conf
- Fire-Resistant Materials: Progress Report. Final Report,
Lyon, R. E., Editors,
169-180 p.,
1998
- Keywords
-
polymers
|
thermal degradation
|
chemical reactions
|
computersexperiments
|
polystyrene
|
polypropylene
- Identifiers
- moledular dynamics; periodic boundary conditions
- Abstract
- This report presents the progress we have made in the development of a generic molecular ni dynamics model which accounts for the major chemical reactions involved in the thermal degradation of polymeric materials. The strategy employed in the design of the most recent version of this model was to interface our code for performing reactive dynamics on simple vinyl polymers with a commercial molecular dynamics package (Discover 95). The expanded range of applicability of the integrated model is illustrated by applying it to the study of thermal degradation in polypropylene and polystyrene.