Skip to main content
U.S. flag

An official website of the United States government

Official websites use .gov
A .gov website belongs to an official government organization in the United States.

Secure .gov websites use HTTPS
A lock ( ) or https:// means you’ve safely connected to the .gov website. Share sensitive information only on official, secure websites.

Molecular Level Design of Flame Retardants and Fire Resistant Materials (NISTIR 6242)



Marc R. Nyden


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 degradation process.
NIST Interagency/Internal Report (NISTIR) - 6242
Report Number


fire research, fire science, fire suppression, flame retardants, fire resistant materials, computer programs, thermal degradation


Nyden, M. (1998), Molecular Level Design of Flame Retardants and Fire Resistant Materials (NISTIR 6242), NIST Interagency/Internal Report (NISTIR), National Institute of Standards and Technology, Gaithersburg, MD, [online], (Accessed June 23, 2024)


If you have any questions about this publication or are having problems accessing it, please contact

Created October 1, 1998, Updated June 2, 2021