Molecular dynamics and thermodynamic simulations of segregation phenomena in binary Au-Ag nanoparticles

Molecular dynamics and thermodynamic simulations of segregation phenomena in binary Au-Ag nanoparticles

Blog Article

A complex approach combining atomistic molecular dynamics (MD) and thermodynamic simulations was applied to predict segregation in binary Au-Ag nanoparticles consisting of 2000 atoms (of ultra glow black soap about 4 nm in size).Both approaches predict the surface segregation of Ag to the surface of Au-Ag nanoalloys.Besides, Au-Ag nanoparticles demonstrated an onion camif draps like structure with an outer Ag monolayer.The results of MD and thermodynamic simulations agree with the available experimental data.