Effects of Repulsion Parameter and Chain Length of Homopolymers on Interfacial Properties of An/Ax/2BxAx/2/Bm Blends: A DPD Simulation Study

Abstract

We explored the effects of the repulsion parameter (aAB) and chain length (NHA or NHB) of homopolymers on the interfacial properties of An/Ax/2BxAx/2/Bm ternary polymeric blends using dissipative particle dynamics (DPD) simulations. Our simulations show that: (i) The ternary blends exhibit the significant segregation at the repulsion parameter (aAB = 40). (ii) Both the interfacial tension and the density of triblock copolymer at the center of the interface increase to a plateau with increasing the homopolymer chain length, which indicates that the triblock copolymers with shorter chain length exhibit better performance as the compatibilizers for stabilizing the blends. (iii) For the case of NHA = 4 (chain length of homopolymers An) and NHB (chain length of homopolymers Bm) ranging from 16 to 64, the blends exhibit larger interfacial widths with a weakened correlation between bead An and Bm of homopolymers, which indicates that the triblock copolymer compatibilizers (Ax/2BxAx/2) show better performance in reducing the interfacial tension. The effectiveness of triblock copolymer compatibilizers is, thus, controlled by the regulation of repulsion parameters and the homopolymer chain length. This work raises important considerations concerning the use of the triblock copolymer as compatibilizers in the immiscible homopolymer blend systems.

Linear, Graft, and Beyond: Multiblock Copolymers as Next-Generation Compatibilizers

“…For example, factors like micelle formation and segregation strength affect the ability to localize to an interface but are strongly coupled and require careful study to deconvolute . Importantly, there is a wealth of theory and simulation studies aimed at understanding the behavior of diblock copolymers in homopolymers blends, ,,− but fewer have extended these investigations to l MBCPs. − Some simulation work has been done on MBCPs in solution, , highlighting some of their interesting assembly behavior, and applying similar efforts to MBCPs in homopolymer could be highly informative in the field for guiding experimental work.…”

DPD Study on the Interfacial Properties of PEO/PEO-PPO-PEO/PPO Ternary Blends: Effects of Pluronic Structure and Concentration

“…We constructed the model of this work based on our previous studies and other studies, refs. [ 19 , 20 , 21 , 22 , 23 , 24 , 25 , 26 , 27 , 28 , 29 , 30 , 31 , 32 , 33 , 34 , 35 , 36 ]. Interested readers could refer to the details in these works.…”

“…To save the computational cost and speed up the formation of the interfaces, the PEO, PPO homopolymers, and PEO-PPO-PEO triblock copolymers were initially placed in distinct locations along the x-direction in the box, which can greatly enhance computing efficiency. [ 20 ] The simulations were first carried out for 2.0 × 10 5 steps, which have been proven long enough for the system equilibration [ 24 , 25 , 45 ]. In each simulation, we calculated the interfacial and structural properties of polymers from 50 structures (with each one selected at the end of every 1000 steps) in the final 5 × 10 4 steps of the equilibrated state.…”

Enhancing Polymer Blend Compatibility with Linear and Complex Star Copolymer Architectures: A Monte Carlo Simulation Study with the Bond Fluctuation Model

“…The design of next-generation compatibilizers hinges on a comprehensive understanding of the performance of various copolymer structures. Experimental and theoretical work [ 21 ], together with numerical simulations [ 22 , 23 , 24 , 25 ], are useful tools for reaching this goal. In this work, we utilize the bond fluctuation model [ 26 ] (BFM) to conduct Monte Carlo simulations, analyzing systems comprising a mixture of two homopolymers (A and B) alongside copolymers with diverse architectures and compositions.…”