Modelling and simulation study of the influence of size and surface functionality on the stability of PEG-functionalised AgNPs

ABSTRACT

Silver nanoparticles (AgNPs) are useful in various applications due to their unique chemical and physical properties. Therefore, it is important to understand the stability of AgNPs for the development of practical applications. Differently functionalised AgNPs will have different physicochemical properties. This will lead to a variation in the toxicity of these NPs. Different functional groups (FGs) can form coordination bonding or electrostatic interactions with AgNPs. In this study, three different sizes of AgNPs were functionalised by PEG molecules containing five different FGs including methyl, carboxyl, amine, hydroxyl and biotin to investigate the stability of AgNPs in terms of size and FG. The stability was determined by calculating the binding energy of the PEGylated-AgNP system. The results indicate that the stability increases with size, while the influence of the FG was observed to be size-dependent.

KEYWORDS:

• Silver (Ag) nanoparticles
• simulation and modelling
• coordination number
• binding energy
• toxicity

Acknowledgements

The authors received financial contributions from the DSI grant number DSI/CON C2353/2021. The authors would like to acknowledge the National Research Foundations (NRF) for funding of this research, grant number: PR_IFR220207659371.

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No potential conflict of interest was reported by the author(s).

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Funding

All funding sources have been acknowledged. These are: DSI grant number DSI/CON C2353/2021 and the National Research Foundations (NRF (ZA)) grant number: PR_IFR220207659371.