Alternate identifier:
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Related identifier:
(Is Supplement To) 10.1039/D3SM01426F - DOI
Creator/Author:
Strauch, Christian https://orcid.org/0000-0001-9895-3552 [RWTH Aachen University]

Schneider, Stefanie https://orcid.org/0000-0002-4399-0388 [RWTH Aachen Univeristy]
Contributors:
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Title:
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"
Additional titles:
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Description:
(Abstract) 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.
(Method) Metropolis Monte Carlo simulations
(Technical Info) 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
Keywords:
microgels, oligomers, oligopeptide, pH-responsive, constant-pH
Related information:
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Language:
-
Publishers:
IPC - RWTH Aachen University
Production year:
Subject areas:
Chemistry
Resource type:
Dataset
Data source:
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Software used:
Resource production
Software:
Molsim - 6..4.7
Alternative software:
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Software used:
Resource viewing
Software:
Gnuplot - 5.2
Alternative software:
-
Software used:
Resource viewing
Software:
VMD - 1.9.3
Alternative software:
-
Software used:
Resource production
Software:
simlab - 1.0
Alternative software:
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Data processing:
-
Publication year:
Rights holders:
Funding:
Deutsche Forschungsgemeinschaft - (SFB 985: Functional Microgels and Microgel Systems) 191948804

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Status:
Published
Uploaded by:
CStrauch
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