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

• DOI: 10.1007/s11998-011-9364-8
• Publication Date: 2011-11-07T17:14:36Z
• Authors: Armando Gama Goic...; Manuel Briseño
• Keywords: Radius of gyration; Hildebrand solubility parameter; Gyration; Degree of polymerization; Hydrodynamic radius

In this article, systematic calculation of the radius of gyration (Rg) of a block copolymer immersed in various solvents is presented. Using atomistically detailed, molecular dynamics computer simulations, we carry out the calculation of Rg at different polymerization degrees, for each solvent. Our results show that, given a solvent and a polymerization degree, Rg 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 Rg and the solubility parameter and that the trend in Rg predicted by our calculations agrees with previous experimental results.