范德华作用和静电作用下的二元粒子自组装

采用简单粗粒化粒子模型，通过郎之万动力学模拟研究了具有范德华作用和静电作用的二元粒子自组装．研究发现，通过改变粒子尺寸和粒子间作用强度，二元粒子能够自发形成各种聚集结构，如球 形、堆叠层状与管状结构．利用两亲性分子或两嵌段聚合物自组装理论，解释了二元粒子聚集结构的形成规律．当向溶液中加入反电荷离子时，模拟表明粒子聚集结构在相图中的分布出现了明显偏移．

Self-assembly of Binary Particles with Electrostatic and van der Waals Interactions

Nanoparticles with competitive interactions in solution can aggregate into complex struc-tures. In this work, the synergistic self-assembles of binary particles with electrostatic and van der Waals interactions are studied with the particle Langevin dynamics simulation using a simple coarse-grained particle model. Various aggregations such as spherical, stacking-disk and tube structures are observed by varying the particles size and the interaction strength. The aggregation structures are explained with the packing theories of amphiphilic molecules in solution and dibolck copolymers in bulk. When the opposite ions are introduced into solution, the distribution of structures in the phase diagram appears an obvious offset. The simulation result is helpful to deeply understand the formation mechanism of complex nanos-tructures of multicomponent particles in solution.