Application of molecular dynamics computer simulations to evaluate polymer-solvent interactions

In this article, systematic calculation of the radius of gyration (R (g)) of a block copolymer immersed in various solvents is presented. Using atomistically detailed, molecular dynamics computer simulations, we carry out the calculation of R (g) at different polymerization degrees, for each solvent. Our results show that, given a solvent and a polymerization degree, R (g) can display different values. This aspect is found to be a consequence of the spatial conformation of the constitutive blocks that make up the polymer molecule. Finally, we find that there exists a correlation between R (g) and the solubility parameter and that the trend in R (g) predicted by our calculations agrees with previous experimental results.