Molecular Level Design of Fire Retardants and Suppressants.
Molecular Level Design of Fire Retardants and
Nyden, M. R.
NISTIR 6275; 37 p. January 1999.
Fire Retardancy of Polymeric Materials. Chapter 13,
Marcel Dekker, Inc., New York, NY, Grand, A. F.; Wilkie,
C. A., Editor(s), 501-532 p., 2000.
Available from: National Technical Information Service
(NTIS), Technology Administration, U.S. Department of
Commerce, Springfield, VA 22161.
1-800-553-6847 or 703-605-6000;
ON BOOK SHELF: TH9446.5.P65 2000
Order number: PB99-148406
fire retardants; computer models; dynamics;
polypropylene; thermal degradation; unimolecular
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