Modeling Solution Drying by Moving a Liquid-Vapor Interface: Method and Applications

Tang, Yanfei; McLaughlan, John E.; Grest, Gary S.; Cheng, Shengfeng

doi:10.3390/polym14193996

Modeling Solution Drying by Moving a Liquid-Vapor Interface: Method and Applications

Journal Article · Fri Sep 23 00:00:00 EDT 2022 · Polymers

DOI:https://doi.org/10.3390/polym14193996· OSTI ID:1894608

Tang, Yanfei ^[1]; McLaughlan, John E. ^[1]; ^[2]; ^[1]

Virginia Polytechnic Institute and State University (Virginia Tech), Blacksburg, VA (United States)
Sandia National Laboratories (SNL-NM), Albuquerque, NM (United States)

A method of simulating the drying process of a soft matter solution with an implicit solvent model by moving the liquid-vapor interface is applied to various solution films and droplets. For a solution of a polymer and nanoparticles, we observe “polymer-on-top” stratification, similar to that found previously with an explicit solvent model. Furthermore, “polymer-on-top” is found even when the nanoparticle size is smaller than the radius of gyration of the polymer chains. For a suspension droplet of a bidisperse mixture of nanoparticles, we show that core-shell clusters of nanoparticles can be obtained via the “small-on-outside” stratification mechanism at fast evaporation rates. “Large-on-outside” stratification and uniform particle distribution are also observed when the evaporation rate is reduced. Polymeric particles with various morphologies, including Janus spheres, core-shell particles, and patchy particles, are produced from drying droplets of polymer solutions by combining fast evaporation with a controlled interaction between the polymers and the liquid-vapor interface. Our results validate the applicability of the moving interface method to a wide range of drying systems. The limitations of the method are pointed out and cautions are provided to potential practitioners on cases where the method might fail.

View Accepted Manuscript (DOE)

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

Sponsoring Organization:: National Science Foundation (NSF); USDOE National Nuclear Security Administration (NNSA); USDOE Office of Science (SC)

Grant/Contract Number:: AC02-05CH11231; NA0003525

OSTI ID:: 1894608

Report Number(s):: SAND2022-13640J; 710521

Journal Information:: Polymers, Journal Name: Polymers Journal Issue: 19 Vol. 14; ISSN 2073-4360

Publisher:: MDPICopyright Statement

Country of Publication:: United States

Language:: English

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