Nonequilibrium molecular dynamics simulations are used to investigate the influence of hydrodynamic interactions on vertical segregation (stratification) in drying mixtures of long and short polymer chains. In agreement with previous computer simulations and theoretical modeling, the short polymers stratify above the long polymers at the top of the drying film when hydrodynamic interactions between polymers are neglected. However, no stratification occurs under the same drying conditions when hydrodynamic interactions are incorporated through an explicit solvent model. Our analysis demonstrates that models lacking hydrodynamic interactions do not faithfully represent stratification in drying mixtures, in agreement with the recent analysis of an idealized model for diffusiophoresis. Hydrodynamic interactions must be incorporated into such models for drying mixtures in future.
|Original language||English (US)|
|Journal||Journal of Chemical Physics|
|State||Published - Jul 14 2018|
All Science Journal Classification (ASJC) codes
- Physics and Astronomy(all)
- Physical and Theoretical Chemistry