21.  Étude de Relation des Proprietés des Polyesters par de Methodes Informatiques

Authors: S. Funar-Timofei, S. Iliescu, G. Bandur, L. Kurunczi


Abstract:

The flame retardants were introduced in the plastic materials to inhibit or control the combustion processes and to improve the burning or flame retardancy. The importance of the polymer structure on deciding the flammability has been reported in the literature. Knowledge of the relationships between the structure and the flammability is useful for developing the mechanism of flame retardancy and for predicting the flammability of polymers. This paper presents a study of structure-property relationships for a series of polyphosphate esters modeled by their monomers. The monomers were studied by molecular mechanics and quantum chemistry methods. The structural parameters were derived from the minimum energy structures thus obtained. The influence of structural descriptors on the flammability (expressed by the limited oxygen index) of polyphosphates was accomplished by regressional methods. Information on the nature of structural descriptors that affect flammability is discussed.


Keywords: polyphosphates, the limited oxygen index, PLS, flammability

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