Molecular Dynamics Simulation of Spreading of Mixture Droplets on Chemically Heterogeneous Surfaces

ABSTRACT: The dynamic spreading process of mixed droplets on chemically heterogeneous surfaces has attracted significant attention owing to its extensive industrial applications. The spreading of mixture droplets on a chemically heterogeneous surface is more complex than that for pure fluid droplets and needs to be understood further. In this study, molecular dynamic simulations were performed to investigate the dynamic spreading process of R32/R1234yf mixture droplets and water/ethanol mixture droplets of radius 4.7-6.5 nm with different compositions, on chemically heterogeneous surfaces. The variation in the relative spreading radius with time was analyzed and compared with the molecular kinetic theory. It was observed that for the R32/R1234yf mixture, the actual component mole fraction did not deviate from the nominal one in the triple contact region, and the dynamic spreading behavior was identical to that for the pure fluids. Meanwhile, the converse was true for the ethanol/water mixture. The molecular kinetic theory could accurately predict the spreading of droplets for R32/R1234yf mixtures when the mixture properties were used. However, this was not feasible for ethanol/water mixtures. It was observed that the local physical properties in the triple contact line (including the mole fraction and the lyophilic and lyophobic area ratio) play key roles in the spreading of the ethanol/ water mixture droplets. The prediction of the dynamic spreading of water/ethanol mixture droplets on chemically heterogeneous surfaces can be improved significantly by using local properties to modify the molecular kinetic theory.

Automated summary

This study investigates the dynamic spreading process of mixed droplets on chemically heterogeneous surfaces through molecular dynamic simulations. The research finds that the actual component mole fraction in the triple contact region is consistent with the nominal one for R32/R1234yf mixture droplets, but differs for ethanol/water mixture droplets. By using local properties to modify the molecular kinetic theory, the prediction of dynamic spreading of water/ethanol mixture droplets on chemically heterogeneous surfaces can be significantly improved.