Dinâmica molecular da segregação de mesofases de copolímeros microestruturalmente dispersos

Abstract

In the present work, a methodology for particle-based simulations of dispersed microstructure polymers was developed. 56 Dissipative Particle Dynamics (DPD) simulations were performed to study the effects of chain lengths (CLD), chemical compositions (CCD), and block lengths (BLD) distributions on the self-assembly process of diblock copolymers. Flory and Poisson distributions were employed to study the effects of CLD and BLD and bidisperse distributions were employed to study the effects of CCD. Structure factor diagrams were used to evaluate the results, which showed that high CCD dispersions and different BLD levels of dispersion of different components can decisively affect the morphology and purity of the formed mesophases. Mixtures of incompatible homopolymers and copolymers were also studied, based on 280 DPD simulations. The results showed that the properties of the mixture can be decisively affected by the used copolymer, so that the microstructure-control methods and performances of polymerization reactors in respect to micro and macromixing, coming from the polymer reaction engineering, or associated with polymer purification techniques, can be very important for the design and the performance of self-assembled materials and polymer blends.