Small-Angle and Wide-Angle Structural Analysis on Melting of Gold Nanoparticle: A Molecular Dynamics Study
Riser Fahdiran, Anggara Budi Susila, Iwan Sugihartono, Erfan Handoko

Department of Physics, State University of Jakarta, Indonesia

Abstract

We employed Molecular Dynamics simulation for time evolution of melting dynamics on Gold nanoparticle. The nanoparticle size is 15.91 nm. The systems are heated up from room temperature up to above melting point with different heating rates, i.e. 140 K/ps, 70 K/ps, and 28 K/ps. Hence, the system will reach final temperature in 10 ps, 20 ps, and 50 ps, accordingly. The pressure for the highest heating rate indicated strong oscillations, while for lower rates were moderate. For every 1 ps, we analyzed the sizes of each system based on Small-Angle and Wide-Angle Scattering Analysis. It indicated that the sizes of each systems are expanding as the temperature increases. The heating rate gives large influence on the dynamics of the melting. Structural evolution of the system indicated that all systems are melted at the end of simulations.

Keywords: Small-Angle Scattering, Structural Analysis, Gold, Nanoparticle, Molecular Dynamics

Topic: Material theory and computing