The Computer Simulation Of Binary Particles Self-assembly With Electrostatic And Van Der Waals Interactions

Nanoparticles in solution can aggregate into rich structures under the existence of ions, salts, charged or polarized small molecules. How the repulsive interaction of charged components affects the self-assembly of particles is an unclear question. It should be possible to deeply understand the general formation mechanism of the complex nanostructures in multicomponent systems resulted from the competition of electrostatic and van der Waals interactions by the particle dynamics simulation. A generalized model is proposed to study the synergistic self-assembly of binary particles, especially in which one kind of particles is charged. To reflect the synergistic effect between the binary components, a system including a strong cross-interaction is employed while particles can spontaneously assemble into novel structures, such as spherical, stacking-disk and tube aggregations, which sensitively depend on the particles size and interaction strengths. The rich self-assemblies are explained with the packing theory of amphiphilic molecules or dibolck copolymers in solution or bulk systems. Opposite ions are introduced to examine the simulation results. The structure distribution in the phase diagram appears an offset after introducing the opposite ions, which arises from the change of the competitive relationship between the effects of attractive and repulsive interactions. These results are valuable to deeply understand the formation of complex nanostructures and to effectively predict the synergistic self-assembly structures for multicomponent particles systems with strong cross-interactions.