Molecular simulation of polymer blend miscibility: a predictive thermodynamic framework anchored in Flory-Huggins interaction metrics

The molecular thermodynamic processes of polymer blend that are essentially significant in material design and preparation with properties under control. In this article, a predictive simulation method is developed based on high level parameterisation of the Flory-Huggins interaction parameter (χ) and mixing energy (Emix), which can be used to predict compatibility in polymer blends. The previous four polymers (poly(vinylidene fluoride) PVDF, poly(ethylene oxide) PEO, poly(acrylonitrile) PAN and poly(vinylpyrrolidone) PVP), tested in preparation of six blends were worked on and examined at 298 K by atomistic as well as molecular dynamics simulations from Materials Studio software. The PVDF-PAN and PVDF-PVP blends disclosed substantial phase separation in the direction of incompatibility, whereas PEO-PAN blend exhibited superior compatibility with low χ values for Emix. PEO-PVP was moderately compatible, while PVDF-PEO was partially miscible. Excellent agreement between the structure’s calibration and experimental data ensures its predictive and usefulness. By predicting the miscibility of polymer blends computationally, this work eliminates the need for time-consuming experiments and enables the rapid development of new blends with the best qualities for industrial uses.