MOLECULAR MODELING OF POLY(VINYL FLUORIDE)

Molecular modeling techniques were used to investigate the influence o f chain defects in poly(vinyl fluoride) upon the crystallization energ etics. The analysis considered the presence of tacticity and regic def ects in poly(vinyl fluoride) upon the crystallization energetics. The analysis considered the presence of tacticity and regic defects in bot h syndiotactic and isotactic chains. Calculations were performed to de termine the conformational, configurational, and constitutional energi es for several different isolated chains and the packing energies for various chains contained in a crystalline region. From the modeling re sults, inferences were drawn regarding the crystallizability of chain sequences containing the above-mentioned defects. In general, it was f ound that a chain sequence which contains a defect does not incur a si gnificant energy penalty when incorporated into a crystalline region. Of the defects considered, the isotactic unit produced the least energ etically favorable, structure relative to any other chain defect.