Monte Carlo Simulation of the Shear Effects on the Sol-gel Transition of Block Copolymers in Solution†

doi:10.7503/cjcu20140027

Abstract

Abstract:

By using nonequilibrium Monte Carlo simulation approach, the shearing effects on the sol-gel transition of ABA telechelic triblock copolymers in a B block selective solvent were investigated. The simulation results show that the shear makes the sol-gel transition concentration area shifting to lower concentrations. Microscopic structure properties of the solution under shearing were simulated, such as the fractions of chains with different conformations, micelle aggregation number and micelle number, cluster aggregation number and cluster number, average size of a single chain and the stretching degree of chains. The shear makes polymer chains stretched, so telechelic chains have more opportunity to form bridge conformation, which might be the reason why a certain extent shear promotes the sol-gel transition process.

Key words: Nonequilibrium Monte Carlo simulation, Shear flow, Sol-gel transition, ABA telechelic triblock copolymer

CLC Number:

O631

TrendMD:

LI Liangyi, LI Zhanwei, FU Cuiliu, SUN Zhaoyan, AN Lijia, SUN Yanbo. Monte Carlo Simulation of the Shear Effects on the Sol-gel Transition of Block Copolymers in Solution^†[J]. Chem. J. Chinese Universities, 2014, 35(5): 1068.

Figures/Tables 7

Fig.1 Schematic representation of simulation box showing the coordinate system and a simple steady shear flow

Fig.2 Simulation snapshots for A4B16A4 triblock copolymer solutions with Γ0=0^ (A) φ=0.01; (B) φ=0.03; (C) φ=0.05; (D) φ=0.10.

Fig.3 Percolation probability p(φ) plotted against the polymer concentration φ^The lines are Sigmoidal fit lines. a. Γ0=0; b. Γ0=0.001; c. Γ0=0.0025.

Fig.4 Fraction of different chain conformation for free chain ff(A), dangling chain fd(B), bridge chain fb(C) and loop chain fl(D) plotted against polymer concentration^a. Γ0=0; b. Γ0=0.001; c. Γ0=0.0025.

Fig.5 Number of micelles, nm(A) and the number average aggregate number of micelles wm(B) as a function of polymer concentration^a. Γ0=0; b. Γ0=0.001; c. Γ0=0.0025.

Fig.6 Number of clusters, nc(A) and wc(B) as a function of polymer concentration^a. Γ0=0; b. Γ0=0.001; c. Γ0=0.0025.

Fig.7 Mean square radius of gyration <Rg2> as a function of polymer concentration under different reduced shear rates(A), and the flow component <Gxx>, the gradient component <Gyy>, and the vorticity component <Gyy> of radius of gyration as a function of polymer concentration(B)^(A)a. Γ0=0; b. Γ0=0.001; c. Γ0=0.0025; (B) a. <Gxx>; b. <Gyy>; c. <Gzz>.

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