Wang Yali, He Xuehao
Department of Chemistry, School of Science, Tianjin University Tianjin 300350 China
Demonstration Centre for Experimental Chemistry & Chemical Engineering Education, Tianjin University Tianjin 300350 China.
RSC Adv. 2018 Apr 10;8(24):13526-13536. doi: 10.1039/c8ra01100a. eCollection 2018 Apr 9.
To mimic the unique properties of capsid (protein shell of a virus), we performed Brownian dynamics simulations of the self-assembly of amphiphilic truncated cone particles with anisotropic interactions. The particle shape of a truncated cone in our simulations depended on the cone angle , truncated height and particle type (A B and B A B ). The hydrophobic A moieties and hydrophilic B moieties are responsible for attractive and repulsive interactions, respectively. By varying the particle shape, truncated cones can assemble into hollow and vesicle-like clusters with a specific cluster size . To assemble into hollow vesicles, the truncated height must be below a critical value. When exceeds this critical value, malformation will occur. The dynamics shows that the vesicle formation occurs in three stages: initially the growth is slow, then rapid, and finally it slows down. The truncated height has a stronger impact on the growth kinetics than the cone angle or the particle type. We explored how the cluster packing depended on the cooling rate and particle number as well as discussing the relationship between the cluster geometry and the interparticle interactions. Further, we also discuss possible methods to experimentally prepare the truncated cones. The results of our work deepen our understanding of the self-assembly behavior of truncated cones and our results will aid the effective design of particle building blocks for novel nanostructures.
为了模拟衣壳（病毒的蛋白质外壳）的独特性质，我们对具有各向异性相互作用的两亲性截顶圆锥颗粒的自组装进行了布朗动力学模拟。我们模拟中截顶圆锥的颗粒形状取决于锥角、截顶高度和颗粒类型（A - B、B - A - B）。疏水性的A部分和亲水性的B部分分别负责吸引和排斥相互作用。通过改变颗粒形状，截顶圆锥可以组装成具有特定簇尺寸的空心和囊泡状簇。为了组装成空心囊泡，截顶高度必须低于临界值。当超过这个临界值时，就会出现畸形。动力学表明囊泡形成分三个阶段：最初生长缓慢，然后迅速，最后又减慢。截顶高度对生长动力学的影响比锥角或颗粒类型更强。我们探讨了簇堆积如何取决于冷却速率和颗粒数量，并讨论了簇几何形状与颗粒间相互作用之间的关系。此外，我们还讨论了实验制备截顶圆锥的可能方法。我们工作的结果加深了我们对截顶圆锥自组装行为的理解，我们的结果将有助于有效设计用于新型纳米结构的颗粒构建块。
