Modeling Solution Drying by Moving a Liquid-Vapor Interface: Method and Applications
| dc.contributor.author | Tang, Yanfei | en |
| dc.contributor.author | McLaughlan, John E. | en |
| dc.contributor.author | Grest, Gary S. | en |
| dc.contributor.author | Cheng, Shengfeng | en |
| dc.date.accessioned | 2022-10-13T16:42:19Z | en |
| dc.date.available | 2022-10-13T16:42:19Z | en |
| dc.date.issued | 2022-09-23 | en |
| dc.date.updated | 2022-10-13T12:58:50Z | en |
| dc.description.abstract | 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. | en |
| dc.description.version | Published version | en |
| dc.format.mimetype | application/pdf | en |
| dc.identifier.citation | Tang, Y.; McLaughlan, J.E.; Grest, G.S.; Cheng, S. Modeling Solution Drying by Moving a Liquid-Vapor Interface: Method and Applications. Polymers 2022, 14, 3996. | en |
| dc.identifier.doi | https://doi.org/10.3390/polym14193996 | en |
| dc.identifier.uri | http://hdl.handle.net/10919/112143 | en |
| dc.language.iso | en | en |
| dc.publisher | MDPI | en |
| dc.rights | Creative Commons Attribution 4.0 International | en |
| dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | en |
| dc.subject | evaporation | en |
| dc.subject | polymer | en |
| dc.subject | nanoparticle | en |
| dc.subject | molecular dynamics | en |
| dc.title | Modeling Solution Drying by Moving a Liquid-Vapor Interface: Method and Applications | en |
| dc.title.serial | Polymers | en |
| dc.type | Article - Refereed | en |
| dc.type.dcmitype | Text | en |