Predicting Polymer Properties By Computational Methods. 1. Polyvinyl Chloride andIts Homologs

摘要

A semiempirical quantum mechanical approach semiempirical minimum neglectdifferential overlap (MNDO) Hamiltonian has been applied to predict the heat of formation, dipole moment, polarizability, and solubility of polyvinyl chloride (PVC) and several of its homologs. Some of the physical properties of long chain polymers can be estimated from the calculations, using the dimer as a model. To the best of our knowledge, this study is the first attempt to predict polymer properties from relatively small molecule properties.