Reactions at polymer interfaces: A Monte Carlo Simulation

TL;DR

This study uses Monte Carlo simulations to investigate how reactions at polymer interfaces lead to diblock copolymer formation, revealing a non-linear growth pattern consistent with a square root time law.

Contribution

It introduces a Monte Carlo simulation approach within the bond fluctuation model to analyze copolymer formation at polymer interfaces, comparing results with existing theories.

Findings

No linear growth of copolymer density in initial stage

Observed a .5 power law in intermediate stage

Results align with reaction diffusion model predictions

Abstract

Reactions at a strongly segregated interface of a symmetric binary polymer blend are investigated via Monte Carlo simulations. End functionalized homopolymers of different species interact at the interface instantaneously and irreversibly to form diblock copolymers. The simulations, in the framework of the bond fluctuation model, determine the time dependence of the copolymer production in the initial and intermediate time regime for small reactant concentration $\rho_0 R_g^3=0.163 ... 0.0406$. The results are compared to recent theories and simulation data of a simple reaction diffusion model. For the reactant concentration accessible in the simulation, no linear growth of the copolymer density is found in the initial regime, and a $\sqrt{t}$-law is observed in the intermediate stage.