ACB三嵌段粒子分级自组装的布朗动力学研究

doi:10.7503/cjcu20131158

高等学校化学学报 ›› 2014, Vol. 35 ›› Issue (5): 1037.doi: 10.7503/cjcu20131158

ACB三嵌段粒子分级自组装的布朗动力学研究

李洋, 李延春()

吉林大学理论化学研究所, 理论化学计算国家重点实验室, 长春130023

收稿日期:2013-11-27 出版日期:2014-05-10 发布日期:2014-04-12
作者简介:联系人简介: 李延春, 男, 博士, 讲师, 主要从事纳米粒子和高分子复合体系的计算机模拟研究. E-mail:liyanchun@jlu.edu.cn
基金资助:
国家自然科学基金(批准号: 21103064)资助

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

LI Yang, LI Yanchun^*()

State Key Laboratory of Theoretical and Computational Chemistry, Institute of Theoretical Chemistry,Jilin University, Changchun 130023, China

Received:2013-11-27 Online:2014-05-10 Published:2014-04-12
Contact: LI Yanchun E-mail:liyanchun@jlu.edu.cn
Supported by:
† Supported by the National Natural Science Foundation of China(No.21103064)

摘要/Abstract

摘要：

摘要利用布朗动力学方法研究了ACB三嵌段粒子的分级自组装过程. 由第一级组装得到的结构作为第二级组装的初始构型, 通过调控体系中补丁B部分的吸引强度和补丁粒子的浓度, 研究了第二级组装过程中形成有序结构的影响因素. 通过设计组装模型、组装规则和组装路线, 得到了蜂巢状网络结构和金刚石状结构. 结果表明, 在较高的吸引强度和适当的浓度下, 可以得到更多且更规整的蜂巢状结构较高和较低的吸引强度和浓度都不利于金刚石状结构的形成.

关键词: 补丁粒子, 布朗动力学, 分级自组装, ACB三嵌段粒子, 蜂巢状结构, 金刚石状结构

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

中图分类号:

O641
O631

TrendMD:

李洋, 李延春. ACB三嵌段粒子分级自组装的布朗动力学研究. 高等学校化学学报, 2014, 35(5): 1037.

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

图/表 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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ACB三嵌段粒子分级自组装的布朗动力学研究

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

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ACB三嵌段粒子分级自组装的布朗动力学研究

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

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