A molecular dynamics study on the thermal properties of carbon-based gold nanoparticles

E Gowdini and AA Ahmad and A Mabudi and NL Hadipour and B Kharazian, JOURNAL OF MOLECULAR MODELING, 26, 307 (2020).

DOI: 10.1007/s00894-020-04559-2

Due to unique features in surface activity, thermal stability, electrical and thermal conductivity, and compatibility with biomolecules such as DNA and proteins, carbon-based nanoparticles are raised potential as a candidate for various applications such as catalytic processes, drug delivery, light, and electrical engineering. Based on this premise, thermodynamic features of pure, graphene, and carbon nanotube (CNT)-based gold nanoparticles (AuNPs) are investigated using molecular dynamics approach. Melting, heat capacity, thermal conductivity, contact angle of molten AuNPs, and phase transition are calculated as indicators of thermodynamic properties of pure and carbon- based AuNPs. Simulation results indicate that the presence of a carbon platform and its contact surface area has a significant role in the thermodynamic properties of AuNPs and leads the phononic heat capacity and thermal conductivity to decrease for AuNPs. The platform also causes the melting point temperature of AuNPs to increase. The melting of gold on the carbon base is of the first-order type. In addition, contact angle for molten AuNPs on the Graphene is significantly higher than the one on the CNT due to more contact area on the Graphene substrate.

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