Stratification of drying particle suspensions: Comparison of implicit and explicit solvent simulations

YF Tang and GS Grest and SF Cheng, JOURNAL OF CHEMICAL PHYSICS, 150, 224901 (2019).

DOI: 10.1063/1.5066035

Large scale molecular dynamics simulations are used to study drying suspensions of a binary mixture of large and small particles in explicit and implicit solvents. The solvent is first modeled explicitly and then mapped to a uniform viscous medium by matching the diffusion coefficients and the pair correlation functions of the particles. Small- on-top stratification of the particles, with an enrichment of the smaller ones at the receding liquid-vapor interface during drying, is observed in both models under the same drying conditions. With the implicit solvent model, we are able to model much thicker films and study the effect of the initial film thickness on the final distribution of particles in the dry film. Our results show that the degree of stratification is controlled by the Peclet number defined using the initial film thickness as the characteristic length scale. When the Peclet numbers of large and small particles are much larger than 1, the degree of small-on-top stratification is first enhanced and then weakens as the Peclet numbers are increased.

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