First Principles Prediction of the Copolymerization Process of 1,3-Butadiene and Vinyl Chloride
Department of Chemical Engineering, Brigham Young University, Provo, UT 84602, USA
- *Corresponding Author:
- Richard A Messerly
Department of Chemical Engineering
Brigham Young University
Provo, UT 84602, USA
E-mail: [email protected]
Received date: February 07, 2016; Accepted date: February 18, 2016; Published date: February 25, 2016
Citation: Messerly RA (2016) First Principles Prediction of the Copolymerization Process of 1,3-Butadiene and Vinyl Chloride. J Theor Comput Sci 3:142. doi:10.4172/2376-130X.1000142
Copyright: © 2016 Messerly RA. This is an open-access article distributed under the terms of the Creative Commons Attribution License, which permits unrestricted use, distribution, and reproduction in any medium, provided the original author and source are credited.
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.