Molecular modeling on the binary blend compatibility of poly(vinyl alcohol) and poly(methyl methacrylate): an atomistic simulation and thermodynamic approach.

Computer simulations play an important role in designing new polymers as well as in predicting properties of existing polymers. In this paper, the blend compatibility of poly(vinyl alcohol) (PVA) with poly(methyl methacrylate) (PMMA) was studied over the wide range of compositions allowed by the atomistic and mesoscopic simulation methods. The Flory-Huggins interaction parameter, chi, of the blends computed using the atomistic simulation confirmed the blend compatibility for compositions containing >60 wt % of PVA.