2026-06-01T22:17:33Zhttps://www.radar-service.eu/oai/OAIHandler10.22000/17682025-08-19T12:14:48Zradar4chem
10.22000/1768
Strauch, Christian
Christian
Strauch
0000-0001-9895-3552
RWTH Aachen University
Schneider, Stefanie
Stefanie
Schneider
0000-0002-4399-0388
RWTH Aachen Univeristy
Dataset belonging to the publication "Monte Carlo simulation of the ionization and uptake behavior of cationic oligomers into pH-responsive polyelectrolyte microgels of opposite charge - a model for oligopeptide uptake and release"
IPC - RWTH Aachen University
2023
2024
Chemistry
microgels, oligomers, oligopeptide, pH-responsive, constant-pH
Open Access
Creative Commons Attribution Non Commercial 4.0 International
RWTH Aachen University
https://ror.org/04xfq0f34
In this work, we modeled the uptake of cationic oligomers in anionic pH-responsive networks. We varied the pK-values for the monomers in the network and the monomers in the oligomers. Further, we varied the influence of concentration and oligomer length. Besides the uptake, we investigated the ionization and swelling behavior of the network. Finally, a purification run was mimicked for selected systems.
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
Deutsche Forschungsgemeinschaft
501100001659
191948804
SFB 985: Functional Microgels and Microgel Systems
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