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Molecular Level Design of Fire Retardants and Suppressants (NISTIR 6275)



Marc R. Nyden


The various methods that comprise the field of molecular modeling are reviewed in the context of their potential for application to the molecular level design of new fire retardants and suppressants. The capabilities of these techniques are demonstrated by performing calculations on systems ranging in molecular complexity from small gas phase molecules to polymers. As a consequence of its fundamental basis, molecular modeling can be used to predict the properties of new materials in ways that macroscopic models cannot and, thereby, offers an unrivaled potential for computer aided molecular design. Unfortunately, the amount of computational effort required to obtain this level detail currently restricts the domain of these calculations to infinitesimal scales of time and distance, which limits their application to model systems. These boundaries, however, are receding as advances in computer technology enable calculations on increasingly more complex systems. Based on the rapid pace of the progress attained so far, it seems likely that molecular modeling will soon become an integral part of industrial research and development programs in materials flammability. The purpose of this chapter is, therefore, to provide a meaningful introduction to the field with an emphasis on how these teqhniques can be applied to the design and development of fire retardants and suppressants.
NIST Interagency/Internal Report (NISTIR) - 6275
Report Number


fire retardants, computer models, dynamics, polypropylene, thermal degradation, unimolecular reactions


Nyden, M. (1999), Molecular Level Design of Fire Retardants and Suppressants (NISTIR 6275), NIST Interagency/Internal Report (NISTIR), National Institute of Standards and Technology, Gaithersburg, MD, [online], (Accessed May 23, 2024)


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Created January 1, 1999, Updated November 10, 2018