Investigation of thermocapillary migration of nanodroplets using molecular dynamics

Molecular dynamics is used to investigate the thermocapillary motion of a water nanodroplet suspended in benzene subjected constant temperature gradient. This framework lets us identify average behavior fluid particles by revealing their mean evolution. We connect such statistics temporally evolving nanodroplet, thereby providing microphysical foundation existing macroscopic models that rely on assumption continuum. It shown that, despite significant Brownian effects, droplet exhibits macrophysical expected behavior, i.e., it migrates toward direction imposed Thermophoretic effects are negligible and functional relationships involved process well resemble those available analytical results. Additionally, we provide molecular calculations viscosity, thermal conductivity, interfacial tension [using Optimized Potentials for Liquid Simulations—All Atom (OPLSAA) model] using Transferable Intermolecular Potential with 4 Points (TIP4P) model at different temperatures pressures. These findings will serve as good reference future simulations similar models.