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Part 1: Document Description
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Citation |
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Title: |
Electronic Supporting Information and Data for: Simulations Explain the Swelling Behavior of Hydrogels with Alternating Neutral and Weakly Acidic Blocks |
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Identification Number: |
doi:10.18419/darus-2277 |
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Distributor: |
DaRUS |
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Date of Distribution: |
2022-09-22 |
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Version: |
2 |
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Bibliographic Citation: |
Beyer, David; Košovan, Peter; Holm, Christian, 2022, "Electronic Supporting Information and Data for: Simulations Explain the Swelling Behavior of Hydrogels with Alternating Neutral and Weakly Acidic Blocks", https://doi.org/10.18419/darus-2277, DaRUS, V2 |
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Citation |
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Title: |
Electronic Supporting Information and Data for: Simulations Explain the Swelling Behavior of Hydrogels with Alternating Neutral and Weakly Acidic Blocks |
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Identification Number: |
doi:10.18419/darus-2277 |
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Authoring Entity: |
Beyer, David (Institute for Computational Physics, University of Stuttgart) |
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Košovan, Peter (Department of Physical and Macromolecular Chemistry, Charles University in Prague) |
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Holm, Christian (Institute for Computational Physics, University of Stuttgart) |
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Grant Number: |
423435431 |
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Grant Number: |
451980436 |
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Grant Number: |
429529433 |
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Grant Number: |
21-31978J |
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Distributor: |
DaRUS |
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Access Authority: |
Holm, Christian |
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Access Authority: |
Košovan, Peter |
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Depositor: |
Beyer, David |
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Date of Deposit: |
2021-12-07 |
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Holdings Information: |
https://doi.org/10.18419/darus-2277 |
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Study Scope |
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Keywords: |
Chemistry, Physics, Hydrogel, Computer Simulation, Molecular Dynamics, Monte Carlo Method, Polyelectrolytes |
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Abstract: |
<p>Electronic supporting information, simulation scripts, simulation data and plotting scripts for the paper "Simulations Explain the Swelling Behavior of Hydrogels with Alternating Neutral and Weakly Acidic Blocks". In this work we use coarse-grained computer simulations to investigate the swelling behaviour of a tetra-PEG-tetra-PAA hydrogel.</p> In this repository we provide the scripts needed for the simulations and data analysis as well as the electronic supporting information (ESI). More information can be found in <a href="https://darus.uni-stuttgart.de/file.xhtml?fileId=167914">README.md</a>. The directory structure is best viewed using the option "Tree". |
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Methodology and Processing |
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Sources Statement |
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Data Access |
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Other Study Description Materials |
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esi.pdf |
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application/pdf |
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README.md |
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text/markdown |
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video.mp4 |
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video/mp4 |
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extract_raw_simulation_data.py |
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text/x-python |
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plot_results_paper.py |
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text/x-python |
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simulation_data.pkl |
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application/octet-stream |
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determine_swelling_equilibrium_paper.py |
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text/x-python |
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extract_raw_simulation_data.py |
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text/x-python |
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plot_swelling_curves_paper.py |
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text/x-python |
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equilibrium_extensions.txt |
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text/plain |
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excess_chemical_potential_excess_pressure.dat |
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text/x-fixed-field |
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swelling_data_simulation.pkl |
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application/octet-stream |
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pressure_curves_csalt_0.01_paper.pdf |
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application/pdf |
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pressure_curves_csalt_0.02_paper.pdf |
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Notes: |
application/pdf |
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pressure_curves_csalt_0.04_paper.pdf |
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application/pdf |
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excess_chemical_potential.dat |
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text/x-fixed-field |
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run_with_condor.sh |
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application/x-sh |
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simulate_periodic_gel.py |
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text/x-python |
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run_with_condor.sh |
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application/x-sh |
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simulate_periodic_gel_production_run.py |
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text/x-python |