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

Tang, Yanfei; Grest, Gary S.; Cheng, Shengfeng

doi:10.1063/1.5066035

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

Journal Article · 10 June 2019 · Journal of Chemical Physics

DOI: https://doi.org/10.1063/1.5066035 · OSTI ID:1526207

Tang, Yanfei ^[1];

^[2]; Cheng, Shengfeng ^[1]

Virginia Polytechnic Inst. and State Univ. (Virginia Tech), Blacksburg, VA (United States)
Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)

We report that 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. Laslty, our results show that the degree of stratification is controlled by the Péclet number defined using the initial film thickness as the characteristic length scale. When the Péclet 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 Péclet numbers are increased.

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Research Organization:: Sandia National Laboratories (SNL-NM), Albuquerque, NM (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22); USDOE National Nuclear Security Administration (NNSA)

Grant/Contract Number:: AC04-94AL85000; AC02-05CH11231; NA0003525

OSTI ID:: 1526207

Report Number(s):: SAND--2019-6297J; 675944

Journal Information:: Journal of Chemical Physics, Journal Name: Journal of Chemical Physics Journal Issue: 22 Vol. 150; ISSN 0021-9606

Publisher:: American Institute of Physics (AIP)Copyright Statement

Country of Publication:: United States

Language:: English

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