Brownian Dynamics Simulation Study on the Hierarchical Self-assembly of ACB Triblock Patchy Particles†

doi:10.7503/cjcu20131158

Abstract

Abstract:

The hierarchical self-assembly of ACB triblock patchy particles were investigated via Brownian Dynamics(BD) method. The self-assembly product of first stage was set as the initial structure for the second stage self-assembly. By regulation the interaction between patch B as well as the concentration of patchy particles, the factors of influence the ordered structures were studied. Via properly designing the assembly models, routes and rules, we can obtain the formation of honeycomb network structure and diamond structures, respectively. The results revealed that the strong attraction between patch B was good for honeycomb network structure formation in solution with suitable patchy particle concentrations. But it was necessary to choose the appropriate attraction between patch B and the concentration to get the diamond mounted structures.

Key words: Patchy particle, Brownian dynamics, Hierarchicalself-assembly, ACB triblock patchy particle, Honeycomb network structure, Diamond structure

CLC Number:

O641
O631

TrendMD:

LI Yang, LI Yanchun. Brownian Dynamics Simulation Study on the Hierarchical Self-assembly of ACB Triblock Patchy Particles^†[J]. Chem. J. Chinese Universities, 2014, 35(5): 1037.

Figures/Tables 7

Fig.1 Simulation models of ACB triblock patchy particle and design rules^Model Ⅰ(A) and Model Ⅱ(B) of ACB triblock patchy particle, showing the half angle α of patch A and β of patch B; (C) illustration of θi and θj; the design rule Ⅰ(D) and design rule Ⅱ(E) of the hierarchical self-assembly. Gray: patch A, white: patch C, black: patch B.

Fig.2 Equilibrium self-assembled structures with different εBB of model I at T=1.0 and φ=0.025^ (A) εBB= 1.0; (B) εBB= 2.0; (C) εBB= 3.0. Gray: patch A, white: patch C, black: patch B.

Fig.3 Distribution of the scalar product between the unit vectors of all pairs of contacted ACB triblock patchy particles(cosγ=ni·nj) at φ=0.025(A—C) and distribution of the coordination number of ACB triblock patchy particles at φ=0.025(D—F)^(A),(D)εBB= 1.0; (B),(E) εBB= 2.0; (C),(F) εBB= 3.0.

Fig.4 Distribution of the scalar product between the unit vectors of all pairs of contacted patchy particles(A—D) and distribution of the coordination number(E—H) of ACB triblock patchy particles at εBB=2.0 with different volume fractions^(A), (E) φ=0.00625; (B), (F) φ=0.0125; (C), (G) φ=0.025; (D), (H) φ=0.1.

Fig.5 Equilibrium self-assembled structures with different εBB of model II at T=1.0 and φ=0.025^ (A) εBB= 1.0; (B) εBB= 2.0; (C) εBB= 3.0. Gray: patch A, white: patch C, black: patch B.

Fig.6 Distribution of the scalar product between the unit vectors of all pairs of contacted ACB triblock patchy particles at volume fraction φ=0.025(A—C) and distribution of the coordination number of ACB triblock patchy particles at φ=0.025(D—F)^(A),(D) εBB= 1.0; (B), (E) εBB= 2.0; (C), (F) εBB= 3.0.

Fig.7 Distribution of the scalar product between the unit vectors of all pairs of contacted patchy particles(A—D) and distribution of the coordination number(E—H) of ACB triblock patchy particles at εBB=2.0 with different volume fractions^(A), (E) φ=0.00625; (B), (F) φ=0.0125; (C), (G) φ=0.025; (D), (H) φ=0.1.

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