Predicting the structure and swelling of microgels with different crosslinker concentrations by combining machine learning with numerical simulations

DOI

<p>Microgels made of poly(<span>N</span>-isopropylacrylamide) are the prototype of soft, thermoresponsive particles widely used to study fundamental problems in condensed matter physics. However, their internal structure is far from homogeneous, and existing mean-field approaches, such as Flory–Rehner theory, provide only qualitative descriptions of their thermoresponsive behavior. Here, we combine machine learning and numerical simulations to accurately predict the concentration and spatial distribution of crosslinkers, the latter hitherto unknown experimentally, as well as the full swelling behavior of microgels, using only polymer density profiles. Our approach provides unprecedented insight into the structural and thermodynamic properties of any standard microgel.</p>

Identifier
DOI https://doi.org/10.24435/materialscloud:5f-ns
Related Identifier https://doi.org/10.1039/D5SM00852B
Related Identifier https://archive.materialscloud.org/communities/mcarchive
Related Identifier https://doi.org/10.24435/materialscloud:y6-kb
Metadata Access https://archive.materialscloud.org/oai2d?verb=GetRecord&metadataPrefix=oai_dc&identifier=oai:materialscloud.org:s26za-yrg30
Provenance
Creator Marín-Aguilar, Susana; Zaccarelli, Emanuela
Publisher Materials Cloud
Contributor Marín-Aguilar, Susana; Zaccarelli, Emanuela
Publication Year 2025
Rights info:eu-repo/semantics/openAccess; Creative Commons Attribution 4.0 International; https://creativecommons.org/licenses/by/4.0/legalcode
OpenAccess true
Contact archive(at)materialscloud.org
Representation
Language English
Resource Type info:eu-repo/semantics/other
Format application/zip; text/plain
Discipline Materials Science and Engineering