Molecular Level Design of Flame Retardants and Fire Resistant Materials.
Molecular Level Design of Flame Retardants and Fire
Nyden, M. R.
NISTIR 6242; October 1998.
National Institute of Standards and Technology. Annual
Conference on Fire Research: Book of Abstracts.
November 2-5, 1998, Gaithersburg, MD, Beall, K. A.,
Editor(s), 35-36 pp, 1998.
Available from: National Technical Information Service
Order number: PB99-102519
fire research; fire science; fire suppression; flame
retardants; fire resistant materials; computer programs;
Recent work conducted in this laboratory has
demonstrated the application of molecular modeling
techniques to the design of flame retardants and fire
resistant materials. This effort has culminated in the
development of a novel computer program, hereafter
called MD_REACT, that simulates the thermal degradation
of polymers. The basis of this model is molecular
dynamics (MD), which consists of solving Newton's
equations of motion for each of the 3N degrees of
freedom associated with the model polymer. The feature
that distinguished MD_REACT from other MD codes is that
it allows for the formation of new bonds from free
radical fragments that are generated when bonds in the
polymer break and, thereby, accounts for the chemical
reactions that play a major role in the thermal