Журнал теоретических и вычислительных наук
Открытый доступ

Абстрактный

First Principles Prediction of the Copolymerization Process of 1,3-Butadiene and Vinyl Chloride

Messerly RA

In this work we investigate the copolymerization process of 1,3-butadiene with vinyl chloride by means of density functional theory and transition state theory. The purpose of this study is to determine how reliable a first principles approach can predict the copolymer composition curve. Previous studies have shown that it is dificult to obtain quantitatively accurate rate constants from first principles for polymerization processes. However, since the copolymerization process depends on the relative rates of competing mechanisms a possible cancellation of errors can improve the predictability of this method. Using a moderate level of theory and basis set we obtain qualitatively accurate predictions of the copolymer composition curve.