Poly (ether sulfone) (PES)/polystyrene (PS) Thermoplastic Polymer Blend: Molecular Dynamics (MD) Simulation Methods and Experimental to Miscibility Evaluation

In this study, poly (ether sulfone) (PES)/polystyrene (PS) thermoplastic polymer blend miscibility was looked at using both molecular dynamics (MD) simulations and experiments. In particular, the parameters of the Flory-Huggins interaction and the heat of mixing of poly (ether sulfone) (PES)/polystyrene (PS) blends at different compositions were calculated from MD simulation. For the PES/PS blend, both differential scanning calorimetry (DSC) and MD simulation showed that they are immiscible at PES/PS: 80/20,60/40 ratios. The degree of compatibility of the 20/80 and 40/60 PES/PS blends is higher than that of a PES-rich blend. This thermodynamic behavior was found to be due mainly to intermolecular interactions. Scanning electron microscopy (SEM) results confirmed this observation. Results show that the calculated 𝜒 value is positive at the compositions of PES/PS: 80/20 and 60/40, which confirmed that the polymer mixtures were immiscible at these compositions. The miscibility between PES and PS at these ratios is attributed to favorable van der Waals interactions. Also, the results of the DREIDING 2.21 force field show that electrostatic energy, bond angle bending energy, and bond stretching energy may be to blame for the immiscibility of certain composition polymer blends (PES/PS: 80/20 and 60/40).

Fateme Kouhestani, MohamadAli Torangi, Alireza MotavalizadehkakhkyReza karazhyan and Rahele Zhiani