We study the evaporation-induced stratification of a mixture of short and long polymer chains in a drying droplet using molecular simulations. We systematically investigate the effects of hydrodynamic interactions (HI) on this process by comparing hybrid simulations accounting for HI between polymers through the multiparticle collision dynamics technique with free-draining Langevin dynamics simulations neglecting the same. We find that the dried supraparticle morphologies are homogeneous when HI are included but are stratified in core–shell structures (with the short polymers forming the shell) when HI are neglected. The simulation methodology unambiguously attributes this difference to the treatment of the solvent in the two models. We rationalize the presence (or absence) of stratification by measuring phenomenological multicomponent diffusion coefficients for the polymer mixtures. The diffusion coefficients show the importance of not only solvent backflow but also HI between polymers in controlling the dried supraparticle morphology.
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7 August 2020
Research Article|
August 04 2020
Stratification of polymer mixtures in drying droplets: Hydrodynamics and diffusion
Michael P. Howard
;
Michael P. Howard
a)
1
McKetta Department of Chemical Engineering, University of Texas at Austin
, Austin, Texas 78712, USA
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Arash Nikoubashman
Arash Nikoubashman
b)
2
Institute of Physics, Johannes Gutenberg University Mainz
, Staudingerweg 7, 55128 Mainz, Germany
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a)
Electronic mail: [email protected]
b)
Electronic mail: [email protected]
J. Chem. Phys. 153, 054901 (2020)
Article history
Received:
May 19 2020
Accepted:
July 14 2020
Citation
Michael P. Howard, Arash Nikoubashman; Stratification of polymer mixtures in drying droplets: Hydrodynamics and diffusion. J. Chem. Phys. 7 August 2020; 153 (5): 054901. https://doi.org/10.1063/5.0014429
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