Monte Carlo Simulation on Self-assembly of AB Diblock Copolymers/Nanoparticles Complex Confined in Parallel Walls†

doi:10.7503/cjcu20150868

Abstract

Abstract:

The self-assembly behavior of the A₁₅B₅ asymmetric diblock copolymers/nanoparticles composite confined in parallelwalls which attract A blocks was studied using Monte Carlo simulation. The simulation results indicates that the volume fraction of the nanoparticles in diblock copolymers/nanoparticles composite and the interactions between nanoparticles and each blocks are crucial to the self-assembled structures formed by diblock copolymers/nanoparticles composite and the distribution of nanoparticles. When the distance between the two parallel walls keep constant, A₁₅B₅ asymmetric diblock copolymers can self-assemble into parallel layers in which the mid-layer formed by B blocks are hexagonally perforated. When the nanoparticles which are incompatible with blocks A, while compatible with blocks B are added into the system, increasing the attractive interaction between nanoparticles and blocks B can effectively maintain the hexagonally perforated structure and the pore size in the layer. At this time, the nanoparticles are homogenously distributed in the domain formed by blocks B. However, when the nanoparticles which are incompatible with both blocks are added into the system, a decrease in the repulsive interaction between nanoparticles and block copolymers can benefit for maintaining the hexagonally perforated structure. In addition, when the interaction between nanoparticles and block copolymers is rather weak, the nanoparticles cannot aggregate even if the volume fraction of the nanoparticles is very large, and the nanoparticles homogenously disperse in the interface between A and B phases.

Key words: Block copolymer, Nanoparticle, Self-assembly, Parallel confinement, Monte Carlo simulation

CLC Number:

O631
O641

TrendMD:

WANG Yingying, CUI Jie, HAN Yuanyuan, JIANG Wei, SUN Yingchun. Monte Carlo Simulation on Self-assembly of AB Diblock Copolymers/Nanoparticles Complex Confined in Parallel Walls^†[J]. Chem. J. Chinese Universities, 2016, 37(5): 1010.

Figures/Tables 6

Fig.1 Self-assembled morphologies of A15B5 diblock copolymers/nanoparticles complex in the case of εANP=1 and εBNP=0 in the confined film with different density of nanoparticles in the complex(fNP)(A0—A4) The top view of the nanoparticles; (B0—B4) the top view of the B blocks and the nanoparticles;(C0—C4) the side view of the whole system.(A0—C0) fNP=0; (A1—C1) fNP=0.03; (A2—C2) fNP=0.07;(A3—C3) fNP=0.10; (A4—C4) fNP=0.15.

Fig.2 Self-assembled morphologies of A15B5 diblock copolymers/nanoparticles complex in the case of εANP=1 and εBNP=-1 in the confined film with different density of nanoparticles in the complex(fNP)(A0—A4) The top view of the nanoparticles; (B0—B4) the top view of the B blocks and the nanoparticles;(C0—C4) the side view of the whole system.(A0—C0) fNP=0; (A1—C1) fNP=0.03; (A2—C2) fNP=0.07;(A3—C3) fNP=0.10; (A4—C4) fNP=0.15.

Fig.3 Variations of the number and the diameter of the pores in the layers formed by B blocks with fNP(A) εBNP=0; (B)εBNP=-1.

Fig.4 Self-assembled morphologies of A15B5 diblock copolymers/nanoparticles complex with εNP=1 in the confined film with different density of nanoparticles in the complex(fNP)(A0—A4) The top view of the nanoparticles; (B0—B4) the top view of the B blocks and the nanoparticles;(C0—C4) the side view of the whole system.(A0—C0) fNP=0; (A1—C1) fNP=0.03; (A2—C2) fNP=0.07;(A3—C3) fNP=0.10; (A4—C4) fNP=0.15.

Fig.5 Variations of the averaged contact number NAB, NNPB and NNPA with simulation time(t) in the case of fNP=0.07(A) εNP=1; (B) εNP=0.1; (C)εNP=0.05; (D) εNP=0.01.Insets: left, the top views of the nanoparticles; right, the top views of the B blocks and the nanoparticles.

Fig.6 Self-assembled morphologies of A15B5 diblock copolymers/nanoparticles complex with εNP=0.01 in the confined film with different density of nanoparticles in the complex(fNP)The side view(A) and the top view(B) of the nanoparticles; (C) the top view of the B blocks and the nanoparticles; (D) the side view of the whole system.(A1—D1) fNP=0.03; (A2—D2) fNP=0.07; (A3—D3) fNP=0.08; (A4—D4) fNP=0.09; (A5—D5) fNP=0.10; (A6—D6) fNP=0.15.

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