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.
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], https://doi.org/10.6028/NIST.IR.6242
(Accessed December 3, 2023)