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

Abstract

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.

Authors:
 [1]; ORCiD logo [2];  [1]
  1. Virginia Polytechnic Inst. and State Univ. (Virginia Tech), Blacksburg, VA (United States)
  2. Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)
Publication Date:
Research Org.:
Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22); USDOE National Nuclear Security Administration (NNSA)
OSTI Identifier:
1526207
Alternate Identifier(s):
OSTI ID: 1525526
Report Number(s):
SAND-2019-6297J
Journal ID: ISSN 0021-9606; 675944
Grant/Contract Number:  
AC04-94AL85000; AC02-05CH11231; NA0003525
Resource Type:
Accepted Manuscript
Journal Name:
Journal of Chemical Physics
Additional Journal Information:
Journal Volume: 150; Journal Issue: 22; Journal ID: ISSN 0021-9606
Publisher:
American Institute of Physics (AIP)
Country of Publication:
United States
Language:
English
Subject:
71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS; 37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY

Citation Formats

Tang, Yanfei, Grest, Gary S., and Cheng, Shengfeng. Stratification of drying particle suspensions: Comparison of implicit and explicit solvent simulations. United States: N. p., 2019. Web. doi:10.1063/1.5066035.
Tang, Yanfei, Grest, Gary S., & Cheng, Shengfeng. Stratification of drying particle suspensions: Comparison of implicit and explicit solvent simulations. United States. doi:10.1063/1.5066035.
Tang, Yanfei, Grest, Gary S., and Cheng, Shengfeng. Mon . "Stratification of drying particle suspensions: Comparison of implicit and explicit solvent simulations". United States. doi:10.1063/1.5066035.
@article{osti_1526207,
title = {Stratification of drying particle suspensions: Comparison of implicit and explicit solvent simulations},
author = {Tang, Yanfei and Grest, Gary S. and Cheng, Shengfeng},
abstractNote = {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.},
doi = {10.1063/1.5066035},
journal = {Journal of Chemical Physics},
number = 22,
volume = 150,
place = {United States},
year = {2019},
month = {6}
}

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