Molecular Dynamics Simulation of Polysulfone and Polystyrene-co-maleic Anhydride Blends Compatibility: A mesoscopic, Ewald Approach and Experimental Comparison

Abstract

This work aims to use molecular modeling to envisage the compatibility of Polysulfone (PSF) and Poly (styrene-co-maleic anhydride) (PSMA) polymers blend. A blend-module was developed based on the molecular dynamics (MD) technique compared to an experimental study. Molecular dynamics simulations were achieved using the condensed phase-optimized molecular-potentials for atomistic simulation studies (COMPASS) force field with atomic-based electrostatic. The PSF/PSMA blend compatibility facets and thermodynamic Gibb’s free energy across ranges of PSF/PSMA blend compositions were calculated. In doing so, the Flory Huggins chi interaction parameter of mixing (χ) and solubility parameters (δ) were computed from 298K and on increasing temperature to predict the miscibility of the polymers blend in the amorphous cell model by atomistic simulations. It was found that the blend-system is miscible using the interaction chi parameter of Florry Huggins at a temperature above 400K. At higher time-step, mesoscopic simulations for PSF/PSMA reached equilibrium and computed free energy. Mixing energy indicated the stability of the PSF/PSMA polymer blend. The results of this work narrate to the Flory Huggins theory enthalpy of mixing for binary blend polymers at 40 and 60 % PSMA.Additionally, the kinetic phase of the miscibility/immiscibility of the PSF/PSMA blend system's miscibility/immiscibility was examined using Differential Scanning Calorimetry (DSC). The result confirms the good interaction between the two polymers through the shift of glass transition temperature (Tg) values within individual polymers Tg. It is crucial to investigate the miscibility of two different polymers for a variety of polymer applications. The MD simulation provides a powerful, accurate computational tool in the estimation of polymer compatibilities.