Dataset belonging to publication "Exploring guest molecule uptake in pH-responsive polyelectrolyte microgels via Monte Carlo simulations"

DOI

In this study, the uptake of oppositely charged guest molecules in a pH-responsive polyelectrolyte microgel modeled as a bead-spring network was systematically investigated. For this purpose, Monte Carlo simulations were used. To narrow down system complexity, the guest molecules were modeled as charged hard spheres.

Metropolis Monte Carlo simulations

Software for creating plots: Gnuplot, software for visualization: VMD, software for simulation (Molsim, write an e-mail to authors for access to the code), software for starting simulations (write an e-mail to authors for access to the code), all simulations were carried out on High Performance Cluster CLAIX2018-GPU

CLAIX2018

Identifier
DOI https://doi.org/10.22000/7m1vce62jucq8dvj
Related Identifier IsSupplementTo https://doi.org/10.1039/D4SM00950A
Metadata Access https://www.radar-service.eu/oai/OAIHandler?verb=GetRecord&metadataPrefix=datacite&identifier=10.22000/7m1vce62jucq8dvj
Provenance
Creator Strauch, Christian ORCID logo; Roß, Lars ORCID logo; Schneider, Stefanie ORCID logo
Publisher IPC-RWTH Aachen University
Contributor RADAR
Publication Year 2024
Funding Reference Deutsche Forschungsgemeinschaft 501100001659 Crossref Funder ID 191948804 https://gepris.dfg.de/gepris/projekt/191948804?language=en SFB 985: Functional Microgels and Microgel Systems
Rights Open Access; Creative Commons Attribution Non Commercial 4.0 International; info:eu-repo/semantics/openAccess; https://creativecommons.org/licenses/by-nc/4.0/legalcode
OpenAccess true
Representation
Language English
Resource Type Dataset
Format application/x-tar
Discipline Chemistry; Natural Sciences
Temporal Coverage 2021-2024