A molecular dynamics study on the thermal properties of carbon-based gold nanoparticles
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ORIGINAL PAPER
A molecular dynamics study on the thermal properties of carbon-based gold nanoparticles E. Gowdini 1 & A. A. Ahmad 2 & A. Mabudi 3 & N. L. Hadipour 1 & B. Kharazian 1,4 Received: 19 June 2020 / Accepted: 28 September 2020 # Springer-Verlag GmbH Germany, part of Springer Nature 2020
Abstract 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. Keywords Gold nanoparticles . Graphene . Nanotube . Thermodynamic properties . Molecular dynamics
Introduction Nano-particles are one of the most promising alternatives for common metals and materials at the industrial catalytic applications due to a series of extraordinary performances such as the possibility of production in a wide range of dimensions [1], increased surface area [2], ability to chemical and physical adsorption [3], and low environmental problems compare with chemicals [4]. One of those interesting features of Electronic supplementary material The online version of this article (https://doi.org/10.1007/s00894-020-04559-2) contains supplementary material, which is available to authorized users. * B. Kharazian [email protected] 1
Department of Physical Chemistry, Tarbiat Modares University, Tehran, Iran
2
Department of Physics, Salahaddin University, Erbil, Kurdistan Region, Iraq
3
Department of Mining Engineering, Sahand University of Technology, Tabriz, Iran
4
Department of Pharmaceutics, Faculty of Pharmacy, Tehran University of Medical Sciences, Tehran, Iran
nanoparticles is their catalytic activity [5]. Meanwhile, the size of nanoparticles as a catalyst has significant effects on their surface behaviors [6] and high surface-to-low volume ratio on the metallic nanoparticles such as gold, cobalt [7], and iron nanoparticles leads to make the more catalytic active sites on their surfaces causing their surface readily available to arriving reagents [8]. This uniq
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