Fig. 3: Distribution of liquid environments in an Au 6266 NP.
From: Data-driven simulation and characterisation of gold nanoparticle melting
a Snapshots of Au 6266 simulated using the rPBE ML-FF at different nominal simulation temperatures, with atoms coloured according to the clustering algorithm, and using the same colour scheme as in Fig. 1. b, c Average fraction of #LI (b) and #LS (c) local atomic environments as a function of the radial distance from the COM (y-coordinate), and of the nominal system temperature (x-coordinate). The bold coloured lines in (b, c) indicate the isosurfaces in the plot, from 0 to 1 every 0.1, while the black dashed line indicates the \({T}_{{{{{{{{\rm{melt}}}}}}}}}^{{{{{{{{\rm{NP}}}}}}}}}\) of 1065 K.
