Abstract
Full atomistic molecular dynamic (MD) simulations and quantum mechanics (QM) calculations were carried out to investigate the aggregation process of the pure and functionalized gold nanoparticles (AuNPs). On the basis of the obtained results, pure AuNPs are not stable in water, while 1‑(2‑mercaptoethyl)‑1,3,5‑triazinane‑2,4,6‑trione (MTT) functionalized gold nanoparticles (MTT-AuNPs) show a considerable stability in water. MTT groups change the surface properties of AuNPs and increase their resistance against aggregation. Moreover, MTT-AuNPs have an interesting ability for selective detection of melamine in the presence of different analytes, due to hydrogen bond formation of NH⋯N and NH⋯O. Moreover, electrostatic interactions are the driving force of the selective detection of melamine by MTT-AuNPs. A good agreement between the theoretical and experimental results confirms the ability of the theoretical methods for simulating the complex systems and designing new sensors based on the functionalized AuNPs.
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