Synthesis of Gold Nanoparticles : An approach based on Mixture design and Molecular Dynamics Simulation

The synthesis of gold nanoparticles (GNPs) by seeding growth method was performed with well dispersed and stable structure. Combining experimental and computational approaches in this work helps to understand the dependent and independent variables in individual and combined systems. In the present project, a Statistical and material studio software has been statistically initiated using constrained surfaces and mixture model and Flory-Huggins model respectively. From the results, design of experiment (DOE) was able to show the most important variables that take part in the synthesis of GNPs and actually, measures the variables significance. The results proved that in both the computational and experimental approach HAuCl۴ was the most responsible factor in optical density. Also, Trisodium Citrate was the most responsible factor in effect of formulation parameters on absorption peak and particle size. In addition, Molecular Dynamic Simulation (MDS) show the variables energies and mechanism of reaction (thermodynamic properties). Trisodium Citrate in MDS has higher energies in free and mixing energy and the mechanism of reaction occur between the individual and blended component. Consequently, it indicates repulsive and attractive interactions due to positive and negative free energy.

کلیدواژه ها:

Gold nanoparticles ، Mixture design ، Molecular dynamic simulation ، absorption peak ، optical density ، particle size