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, χ, of the blends computed using the atomistic simulation confirmed the blend compatibility for compositions containing >60 wt % of PVA. This observation was further supported by differential scanning calorimetric experiments. Solubility parameters of the polymers obtained from the simulation procedure were in good agreement with those of the literature data. Simulation results were further supported by the spectral and solution property measurements. From the atomistic simulations, χ versus concentration plots were constructed, which showed trends similar to those experimentally measured melting temperature versus concentration. ...