Computational Dynamics Study for Polymer Blend of Polystyrene, Polypropylene and Natural Rubber.pdf

This work introduces a sustainable Molecular Dynamics Simulation in studying the miscibility of the polymer blends, which act as a basis for analysis before laboratory experiment. The simulation software use was Material studio version 17.1, using the Forcite and Blend Modules for the computation. Temperature effect is considered on the blend mixtures as free energy of mixing (Gm), the Flory-Huggins interaction parameter (Chi or ?), the mixing energy (Emix) and the phase behaviors were analyzed during the study. The generally accepted measure of miscibility in blend mixtures is when interaction parameter (Chi or ?) is negative or less than 1 and non-miscibility when it is positive or greater than 1 is employed in this study. The results of the simulation showed that PS/PP, PS/NR and PP/NR blends were miscible at 386 K, 267 K and 175 K respectively. The miscibility points led to the evaluation of mixing energies of 0.769 kcal/mol, 0.533 kcal/mol and 0.346 kcal/mol for PS/PP, PS/NR and PP/NR blends respectively. Also, the phase behaviors of the blend mixtures were analogous and have a single critical point. The critical points correspond to an optimal mole fraction of 0.5 for the mixtures at 289 K, 202 K and 134 K for PS/PP, PS/NR and PP/NR blends respectively. The study results implied that PS will be miscible with the PP and NR at all temperatures above 386 K. The favorable interaction observed when PS is mixed with PP and NR is due to the non-polar nature of the polymers. The results achieved are in agreement with the theory.

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