MOLECULAR MODELING OF POLYMERS .14. QUANTITATIVE STRUCTURE-PROPERTY RELATIONSHIP ANALYSES OF MULTICOMPONENT SYSTEMS CONTAINING POLYMERS

One general class of polymer modeling applications involves materials which are large, in terms of molecular degrees of freedom, and poorly defined in terms of composition and morphology. Such materials are oft en multicomponent with respect to number of distinct polymers, fillers , additives, etc. Two obstacles limit the modeling of these materials. First, one normally does not have any idea about the key physicochemi cal molecular properties governing the system. Second, the functional dependence of the target properties of the material upon the key physi cochemical molecular properties is usually totally unknown. Torsion an gle unit (TAU) theory, a molecular decomposition technique, permits an arbitrarily large number of physicochemical properties to be computed in an open-ended fashion, and thus addresses the first problem. Genet ic function approximation (GFA) analysis tackles the second problem by efficiently exploring any desired number of functional relationships between target properties and physicochemical molecular properties. Ca se studies of (TAU theory)-(GFA analysis) applications to estimate gla ss, Tg, and crystal-melt, Tm, transition temperatures will be describe d.