Alternativer Identifier:
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Verwandter Identifier:
(Is Supplement To) 10.1039/D3SM01426F - DOI
Ersteller/in:
Strauch, Christian https://orcid.org/0000-0001-9895-3552 [RWTH Aachen University]

Schneider, Stefanie https://orcid.org/0000-0002-4399-0388 [RWTH Aachen Univeristy]
Beitragende:
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Titel:
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"
Weitere Titel:
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Beschreibung:
(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
Schlagworte:
microgels, oligomers, oligopeptide, pH-responsive, constant-pH
Zugehörige Informationen:
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Sprache:
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Herausgeber/in:
IPC - RWTH Aachen University
Erstellungsjahr:
Fachgebiet:
Chemistry
Objekttyp:
Dataset
Datenquelle:
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Verwendete Software:
Software für Datenerhebung
Software:
Molsim - 6..4.7
Alternative Software:
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Verwendete Software:
Software für Datenbetrachtung
Software:
Gnuplot - 5.2
Alternative Software:
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Verwendete Software:
Software für Datenbetrachtung
Software:
VMD - 1.9.3
Alternative Software:
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Verwendete Software:
Software für Datenerhebung
Software:
simlab - 1.0
Alternative Software:
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Datenverarbeitung:
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Erscheinungsjahr:
Rechteinhaber/in:
Förderung:
Deutsche Forschungsgemeinschaft - (SFB 985: Functional Microgels and Microgel Systems) 191948804
Status:
Publiziert
Eingestellt von:
CStrauch
Erstellt am:
Embargo-Zeitraum:
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