Monte Carlo Simulation of Interfacial Properties in Homopolymer/Diblock Copolymer/Homopolymer Ternary Polymer Blends†

doi:10.7503/cjcu20150202

Abstract

Abstract:

We employed Monte Carlo simulation to investigate the effects of chain length and concentration of the diblock copolymer on the interfacial properties between two immiscible homopolymers. When the volume fraction of diblock copolymer is fixed at φ_C=0.05, as the chain length(N_C) of diblock copolymer increases from 10 to 20, the interface thickness decreases significantly; whereas with the chain length of diblock copolymer further increasing to N_C=60, the interface thickness increases slightly. The orientation parameter q of the diblock copolymer chain enlarges with the increase of the diblock copolymer chain length, which means that the diblock copolymer is more stretched. When the diblock copolymer chain length is fixed as N_C=10, as the volume fraction of diblock copolymer increases from φ_C=0.01 to 0.05, the interface thickness increases and the diblock copolymer chain orientation parameter q decreases, indicating that the stretching of diblock chain decreases.

Key words: Diblock copolymer, Polymer blend, Interfacial property, Monte Carlo simulation

CLC Number:

O641

TrendMD:

LIU Dongmei, DAI Lijun, DUAN Xiaozheng, SHI Tongfei, ZHANG Hanzhuang. Monte Carlo Simulation of Interfacial Properties in Homopolymer/Diblock Copolymer/Homopolymer Ternary Polymer Blends^†[J]. Chem. J. Chinese Universities, 2015, 36(9): 1752.

Figures/Tables 8

Fig.1 Snapshots of simulation for the systems(A—C) and the copolymers(D—F) NC=10(A, D),20(B, E) and 60(C, F) at φC=0.05

Fig.2 Snapshots of simulation for the systems(A—C) and the copolymers(D—F) φC=0.01(A, D),0.02(B, E) and 0.03(C, F) at NC=10

Fig.3 Dependence of density(ρ) profiles of homopolymer segments(A) and diblock copolymer segments(B) on the chain length of diblock copolymerThe solid and vacant symbols of (A) represent homopolymers A and B, respectively.

Fig.4 Interface thickness in blends as a function of the chain length of diblock copolymer

Fig.5 Mean square radii of gyration Rg2(a) and the three principal components Rgx2(b), Rgy2(c), Rgz2(d)(A) and chain orientation parameter q as a function of the chain length of diblock copolymer(B)

Fig.6 Dependence of density profiles of homopolymer segments(A) and diblock copolymer segments(B) on the concentration of diblock copolymerThe solid and vacant symbols of (A) represent homopolymers A and B, respectively.

Fig.7 Interface thickness in blends as a function of the concentration of diblock copolymer

Fig.8 Chain orientation parameter q as a function of the concentration of diblock copolymer

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