Understanding the adsorption of branched polyamine on surface of gold nanoparticles by molecular dynamics simulations

Molecular dynamics simulations were conducted to characterize the adsorption behavior of branched polyethylenimine (br-PEI) on the surface of gold nanoparticles (AuNPs). We observed the preferential adsorption of br-PEI on the [111] surface of AuNPs. Furthermore, br-PEI maintained a flat arrangement on the surface and wrapped the AuNPs in a stable manner, thereby blocking the adsorption of H2O molecules and other free br-PEI molecules. The model and computational results provide theoretical support for relevant experiments. Copyright © 2016 John Wiley & Sons, Ltd.

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