研究目的
To investigate the role of the cetyltrimethylammonium bromide (CTAB) coating in the anisotropic growth mechanism of gold nanorods (AuNRs) during colloidal synthesis.
研究成果
The diffusion of [AuBr2]? from the bulk to the curved surface is more favorable than to the flat surface, indicating that the surface curvature is an essential component of the anisotropic growth mechanism of AuNRs. This finding provides new insights into the role of CTAB coating and surface geometry in the synthesis of anisotropic nanoparticles.
研究不足
The study focuses on the theoretical aspects of CTAB adsorption and [AuBr2]? diffusion through simulations, which may not fully capture all experimental conditions and variables present in actual colloidal synthesis of AuNRs.
1：Experimental Design and Method Selection:
Molecular dynamics (MD) simulations were used to compare the effect of the nature of the gold surface (different crystallographic indexes and geometry) on the structure of adsorbed CTAB surfactants. Umbrella sampling simulations were employed to calculate the free energy profiles for the diffusion of the [AuBr2]? species through the CTAB layer on flat and curved surfaces.
2：Sample Selection and Data Sources:
The study involved simulations of CTAB adsorption onto flat and curved gold surfaces, with the curved surface representing the tips of growing AuNRs.
3：List of Experimental Equipment and Materials:
GROMACS 4.5.5 was used for all the MD simulations and trajectory analyses. VMD software version 1.9.1 was used to visualize the trajectories and prepare the figures.
4：5 was used for all the MD simulations and trajectory analyses. VMD software version 1 was used to visualize the trajectories and prepare the figures.
Experimental Procedures and Operational Workflow:
4. Experimental Procedures and Operational Workflow: Initial configurations for MD simulations included either a flat or curved gold surface, CTAB units, and SPC water molecules. The simulations involved minimization, equilibration, and production phases under isothermal-isobaric conditions.
5：Data Analysis Methods:
The free energy profiles were estimated using umbrella sampling with the weighted histogram method WHAM. The error bars were estimated using bootstrapping trajectories based on the umbrella histograms.
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