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:
-
[2];
- Virginia Polytechnic Inst. and State Univ. (Virginia Tech), Blacksburg, VA (United States)
- 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); 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. https://doi.org/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. https://doi.org/10.1063/1.5066035. https://www.osti.gov/servlets/purl/1526207.
@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 = {Mon Jun 10 00:00:00 EDT 2019},
month = {Mon Jun 10 00:00:00 EDT 2019}
}
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Works referenced in this record:
pH-Switchable Stratification of Colloidal Coatings: Surfaces “On Demand”
journal, December 2016
- Martín-Fabiani, Ignacio; Fortini, Andrea; Lesage de la Haye, Jennifer
- ACS Applied Materials & Interfaces, Vol. 8, Issue 50
Stratification and Size Segregation of Ternary and Polydisperse Colloidal Suspensions during Drying
journal, May 2017
- Fortini, Andrea; Sear, Richard P.
- Langmuir, Vol. 33, Issue 19
Stratification Dynamics in Drying Colloidal Mixtures
journal, April 2017
- Howard, Michael P.; Nikoubashman, Arash; Panagiotopoulos, Athanassios Z.
- Langmuir, Vol. 33, Issue 15
Stratification in Drying Polymer–Polymer and Colloid–Polymer Mixtures
journal, August 2017
- Howard, Michael P.; Nikoubashman, Arash; Panagiotopoulos, Athanassios Z.
- Langmuir, Vol. 33, Issue 42
Stratification of mixtures in evaporating liquid films occurs only for a range of volume fractions of the smaller component
journal, April 2018
- Sear, Richard P.
- The Journal of Chemical Physics, Vol. 148, Issue 13
Stratification during evaporative assembly of multicomponent nanoparticle films
journal, April 2018
- Liu, Xiao; Liu, Weiping; Carr, Amanda J.
- Journal of Colloid and Interface Science, Vol. 515
Effects of the evaporation rate on the segregation in drying bimodal colloidal suspensions
journal, January 2018
- Tatsumi, Rei; Iwao, Takuya; Koike, Osamu
- Applied Physics Letters, Vol. 112, Issue 5
Particulate Coatings via Evaporation-Induced Self-Assembly of Polydisperse Colloidal Lignin on Solid Interfaces
journal, May 2018
- Cusola, Oriol; Kivistö, Samu; Vierros, Sampsa
- Langmuir, Vol. 34, Issue 20
Stratification in Drying Films Containing Bidisperse Mixtures of Nanoparticles
journal, May 2018
- Tang, Yanfei; Grest, Gary S.; Cheng, Shengfeng
- Langmuir, Vol. 34, Issue 24
Evidence of Stratification in Binary Colloidal Films from Microbeam X-ray Scattering: Toward Optimizing the Evaporative Assembly Processes for Coatings
journal, July 2018
- Carr, Amanda J.; Liu, Weiping; Yager, Kevin G.
- ACS Applied Nano Materials, Vol. 1, Issue 8
Influence of hydrodynamic interactions on stratification in drying mixtures
journal, July 2018
- Statt, Antonia; Howard, Michael P.; Panagiotopoulos, Athanassios Z.
- The Journal of Chemical Physics, Vol. 149, Issue 2
Design of Waterborne Nanoceria/Polymer Nanocomposite UV-Absorbing Coatings: Pickering versus Blended Particles
journal, July 2018
- Martín-Fabiani, Ignacio; Koh, Ming Liang; Dalmas, Florent
- ACS Applied Nano Materials, Vol. 1, Issue 8
Structure Formation in Soft-Matter Solutions Induced by Solvent Evaporation
journal, October 2017
- Zhou, Jiajia; Man, Xingkun; Jiang, Ying
- Advanced Materials, Vol. 29, Issue 45
Control of Stratification in Drying Particle Suspensions via Temperature Gradients
journal, February 2019
- Tang, Yanfei; Grest, Gary S.; Cheng, Shengfeng
- Langmuir, Vol. 35, Issue 12
Horizontal drying fronts during solvent evaporation from latex films
journal, September 1998
- Routh, Alexander F.; Russel, William B.
- AIChE Journal, Vol. 44, Issue 9
Distribution of particles during solvent evaporation from films
journal, July 2004
- Routh, Alexander F.; Zimmerman, William B.
- Chemical Engineering Science, Vol. 59, Issue 14
Auto-stratification in drying colloidal dispersions: A diffusive model
journal, July 2012
- Trueman, R. E.; Lago Domingues, E.; Emmett, S. N.
- Journal of Colloid and Interface Science, Vol. 377, Issue 1
Autostratification in Drying Colloidal Dispersions: Experimental Investigations
journal, February 2012
- Trueman, R. E.; Lago Domingues, E.; Emmett, S. N.
- Langmuir, Vol. 28, Issue 7
Autostratification in Drying Colloidal Dispersions: Effect of Particle Interactions
journal, January 2012
- Atmuri, Anand K.; Bhatia, Surita R.; Routh, Alexander F.
- Langmuir, Vol. 28, Issue 5
Accurate and efficient methods for modeling colloidal mixtures in an explicit solvent using molecular dynamics
journal, September 2008
- in 't Veld, Pieter J.; Plimpton, Steven J.; Grest, Gary S.
- Computer Physics Communications, Vol. 179, Issue 5
Structure and diffusion of nanoparticle monolayers floating at liquid/vapor interfaces: A molecular dynamics study
journal, June 2012
- Cheng, Shengfeng; Grest, Gary S.
- The Journal of Chemical Physics, Vol. 136, Issue 21
Fast Parallel Algorithms for Short-Range Molecular Dynamics
journal, March 1995
- Plimpton, Steve
- Journal of Computational Physics, Vol. 117, Issue 1
Capillary forces on a small particle at a liquid-vapor interface: Theory and simulation
journal, September 2018
- Tang, Yanfei; Cheng, Shengfeng
- Physical Review E, Vol. 98, Issue 3
Effective potentials between nanoparticles in suspension
journal, April 2011
- Grest, Gary S.; Wang, Qifei; Veld, Pieter in't
- The Journal of Chemical Physics, Vol. 134, Issue 14
On Interaction between Two Bodies Immersed in a Solution of Macromolecules
journal, July 1954
- Asakura, Sho; Oosawa, Fumio
- The Journal of Chemical Physics, Vol. 22, Issue 7
Stratification during evaporative assembly of multicomponent nanoparticle films.
text, January 2018
- Liu, Xiao; Liu, Weiping; Carr, Amanda J.
- Apollo - University of Cambridge Repository
Evidence of stratification in binary colloidal films from microbeam X-ray scattering: Toward optimizing the evaporative assembly processes for coatings
text, January 2018
- Routh, Alex; Carr, Amanda; Liu, Weiping
- Apollo - University of Cambridge Repository
Dynamic stratification in drying films of colloidal mixtures
text, January 2016
- Fortini, Andrea; Martín-Fabiani, Ignacio; De La Haye, Jennifer Lesage
- arXiv
Diffusiophoresis in non-adsorbing polymer solutions: the Asakura-Oosawa model and stratification in drying films
text, January 2017
- Sear, Richard P.; Warren, Patrick B.
- arXiv
Stratification of mixtures in evaporating liquid films occurs only for a range of volume fractions of the smaller component
text, January 2018
- Sear, Richard P.
- arXiv
Stratification in Drying Films Containing Bidisperse Mixtures of Nanoparticles
text, January 2018
- Tang, Yanfei; Grest, Gary S.; Cheng, Shengfeng
- arXiv
Capillary Forces on a Small Particle at a Liquid-Vapor Interface: Theory and Simulation
text, January 2018
- Tang, Yanfei; Cheng, Shengfeng
- arXiv
Interaction potentials for soft and hard ellipsoids
text, January 2003
- Everaers, R.; Ejtehadi, M. R.
- arXiv
Stratification in Drying Polymer–Polymer and Colloid–Polymer Mixtures
journal, August 2017
- Howard, Michael P.; Nikoubashman, Arash; Panagiotopoulos, Athanassios Z.
- Langmuir, Vol. 33, Issue 42
Works referencing / citing this record:
Temporal evolution of concentration and microstructure of colloidal films during vertical drying: a lattice Boltzmann simulation study
journal, January 2020
- Chun, Byoungjin; Yoo, Taehyung; Jung, Hyun Wook
- Soft Matter, Vol. 16, Issue 2