研究目的
To investigate the shape effects of building blocks on their aggregation and to understand the mechanism dominating the orderly aggregation of nanoparticles.
研究成果
The facet area plays an important role in selecting the aggregation direction in crystallization. The increase of facet area enhances the collision probability on such kinds of facets. The surface area should be considered in calculating the reduction of total surface energy in particle aggregation. High viscosity and low temperature enhance the orderliness of aggregation.
研究不足
The study focuses on the shape effect of building blocks on their aggregation, but the interaction among particles is invisible and difficult to observe directly. The simulations were performed with an implicit solvent approach, which may not fully capture the complexity of real solvent effects.
1：Experimental Design and Method Selection:
Molecular dynamics simulations were employed to investigate the aggregation process of silver nanoparticles, focusing on the shape effect of building blocks. The interactions between atoms were described through the embedded atom method (EAM) potential.
2：Sample Selection and Data Sources:
Four types of silver building blocks with different shapes were constructed, each containing both (100) and (111) facets but with different ratios of these two facets.
3：List of Experimental Equipment and Materials:
The simulations were performed in the large-scale atomic/molecular massively parallel simulator (LAMMPS).
4：Experimental Procedures and Operational Workflow:
The aggregation processes were simulated in solvents with various viscosities. The building blocks were initially placed randomly in a cubic box with periodic boundary conditions. The implicit solvent approach was adopted to describe the solvent effects upon the nanoparticles.
5：Data Analysis Methods:
The aggregation mode was analyzed by counting the connecting facets. The reduction of potential energy at different aggregation modes was calculated to quantify the energy reduction.
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