In this study, molecular dynamics simulations (MDs) have been employed to explore the influence of elemental composition on the structural, thermal, and hydration behavior of the core–shell gold-silver bimetallic nanoparticles with three different concentrations Au₁₃₅Ag₁₁₄, Au₈₇Ag₁₆₂, and Au₅₅Ag₁₉₄. The pure gold and silver metal nanoparticles have also been studied for the sake of comparison. The calculated cohesive and formation energy values reveal the enhancement in the stability of gold-silver bimetallic nanoparticles with the increase in the concentration of gold. The specific heat capacity value of the bimetallic gold-silver nanoparticles has been found to increase linearly with the concentration of silver. This suggests that the specific heat capacity value of the gold-silver bimetallic nanoparticles may be improved by raising their silver concentration. The enhancement of specific heat capacity value with respect to the concentration of silver may be attributed to the enhanced phonon density. There is no significant difference in the computed hydration shell and water residence time of the gold-silver bimetallic nanoparticles with respect to their mixing ratio. The obtained stable structure, tunable specific heat capacity values, and the predicted hydration properties of the gold-silver bimetallic nanoparticles may be harnessed for their technological and biological applications.

Graphical abstract