Simulation of Vertical Surfactant Distributions in Drying Latex Films.

Following our previous contribution ( Gromer, A. et al. Langmuir 2015 , 31 , 10983 - 10994 ) presenting a new simulation tool devoted to particle distributions in drying latex films, this Article describes the prediction of surfactant concentration profiles in the vertical direction during the complete film formation process. The simulation is inspired by cellular automata and equations by Routh and co-workers. It includes effects that were not considered before: surfactant convection by water and surfactant desorption upon particle deformation. It is based on five parameters describing the nature of the polymer/surfactant system and on film formation conditions. In particular, the viscoelastic properties of the polymer were taken into account through the λ̅ parameter introduced by Routh and Russel. Results show the importance of convection by water and the influence of the particular deformation mechanism on the final surfactant distribution. Excesses or depletions can be predicted either on the surface or on the substrate sides, in qualitative agreement with the numerous existing experimental studies. The complex interplay between parameters governing surfactant distributions makes the results unpredictable without the help of such a simulation tool. Therefore, it should be of interest to both industrial and academic scientists.