|
View: |
Part 1: Document Description
|
|
Citation |
|
|---|---|
|
Title: |
Scripts and Data for "A Generalized Grand-Reaction-Method for Modelling the Exchange of Weak (Polyprotic) Acids between a Solution and a Weak Polyelectrolyte Phase" |
|
Identification Number: |
doi:10.18419/darus-3255 |
|
Distributor: |
DaRUS |
|
Date of Distribution: |
2023-06-29 |
|
Version: |
1 |
|
Bibliographic Citation: |
Beyer, David; Holm, Christian, 2023, "Scripts and Data for "A Generalized Grand-Reaction-Method for Modelling the Exchange of Weak (Polyprotic) Acids between a Solution and a Weak Polyelectrolyte Phase"", https://doi.org/10.18419/darus-3255, DaRUS, V1 |
|
Citation |
|
|
Title: |
Scripts and Data for "A Generalized Grand-Reaction-Method for Modelling the Exchange of Weak (Polyprotic) Acids between a Solution and a Weak Polyelectrolyte Phase" |
|
Identification Number: |
doi:10.18419/darus-3255 |
|
Authoring Entity: |
Beyer, David (Institute for Computational Physics, University of Stuttgart) |
|
Holm, Christian (Institute for Computational Physics, University of Stuttgart) |
|
|
Grant Number: |
451980436 |
|
Grant Number: |
268449726 |
|
Grant Number: |
397384169 |
|
Distributor: |
DaRUS |
|
Access Authority: |
Holm, Christian |
|
Depositor: |
Beyer, David |
|
Date of Deposit: |
2022-11-03 |
|
Holdings Information: |
https://doi.org/10.18419/darus-3255 |
|
Study Scope |
|
|
Keywords: |
Chemistry, Physics |
|
Topic Classification: |
Monte Carlo Method, Polyelectrolyte, Computer simulation |
|
Abstract: |
Simulation scripts, simulation data and plotting scripts for the paper "A Generalized Grand-Reaction-Method for Modelling the Exchange of Weak (Polyprotic) Acids between a Solution and a Weak Polyelectrolyte Phase". More information can be found in <a href="https://darus.uni-stuttgart.de/file.xhtml?fileId=239564&version=DRAFT">README.md</a>. Some of the subdirectories also contain README files. The directory structure is best viewed using the option "Tree". |
|
Methodology and Processing |
|
|
Sources Statement |
|
|
Data Access |
|
|
Other Study Description Materials |
|
|
Related Publications |
|
|
Citation |
|
|
Title: |
David Beyer and Christian Holm. A Generalized Grand-Reaction Method for Modelling the Exchange of Weak (Polyprotic) Acids between a Solution and a Weak Polyelectrolyte Phase. <a href="https://doi.org/10.48550/arXiv.2304.11967">doi: 10.48550/arXiv.2304.11967!</a> |
|
Bibliographic Citation: |
David Beyer and Christian Holm. A Generalized Grand-Reaction Method for Modelling the Exchange of Weak (Polyprotic) Acids between a Solution and a Weak Polyelectrolyte Phase. <a href="https://doi.org/10.48550/arXiv.2304.11967">doi: 10.48550/arXiv.2304.11967!</a> |
|
Label: |
README.md |
|
Notes: |
text/markdown |
|
Label: |
README_analysis.md |
|
Notes: |
text/markdown |
|
Label: |
common.py |
|
Notes: |
text/x-python |
|
Label: |
collect_simulation_data.py |
|
Notes: |
text/x-python |
|
Label: |
plotting_script.py |
|
Notes: |
text/x-python |
|
Label: |
data_ideal.pkl |
|
Notes: |
application/octet-stream |
|
Label: |
collect_simulation_data.py |
|
Notes: |
text/x-python |
|
Label: |
plotting_script.py |
|
Notes: |
text/x-python |
|
Label: |
data_interacting.pkl |
|
Notes: |
application/octet-stream |
|
Label: |
collect_simulation_data.py |
|
Notes: |
text/x-python |
|
Label: |
plotting_script.py |
|
Notes: |
text/x-python |
|
Label: |
data_ideal.pkl |
|
Notes: |
application/octet-stream |
|
Label: |
collect_simulation_data.py |
|
Notes: |
text/x-python |
|
Label: |
excess_chemical_potential.dat |
|
Notes: |
text/x-fixed-field |
|
Label: |
plotting_script.py |
|
Notes: |
text/x-python |
|
Label: |
data_approximate.pkl |
|
Notes: |
application/octet-stream |
|
Label: |
data_exact.pkl |
|
Notes: |
application/octet-stream |
|
Label: |
collect_simulation_data.py |
|
Notes: |
text/x-python |
|
Label: |
plotting_script.py |
|
Notes: |
text/x-python |
|
Label: |
data_ideal.pkl |
|
Notes: |
application/octet-stream |
|
Label: |
collect_simulation_data.py |
|
Notes: |
text/x-python |
|
Label: |
plotting_script.py |
|
Notes: |
text/x-python |
|
Label: |
data_interacting.pkl |
|
Notes: |
application/octet-stream |
|
Label: |
README_simulations.md |
|
Notes: |
text/markdown |
|
Label: |
run_reservoir_dynamical_tuning_diprotic_acid_exchange_ideal.sh |
|
Notes: |
application/x-sh |
|
Label: |
simulate_reservoir_dynamical_tuning_diprotic_acid_exchange_ideal.py |
|
Notes: |
text/x-python |
|
Label: |
run_reservoir_dynamical_tuning_diprotic_acid_exchange_interacting.sh |
|
Notes: |
application/x-sh |
|
Label: |
simulate_reservoir_dynamical_tuning_diprotic_acid_exchange_interacting.py |
|
Notes: |
text/x-python |
|
Label: |
run_reservoir_dynamical_tuning_monoprotic_acid_exchange_ideal.sh |
|
Notes: |
application/x-sh |
|
Label: |
simulate_reservoir_dynamical_tuning_monoprotic_acid_exchange_ideal.py |
|
Notes: |
text/x-python |
|
Label: |
run_reservoir_dynamical_tuning_monoprotic_acid_exchange_interacting_approximate_khcl_condor.sh |
|
Notes: |
application/x-sh |
|
Label: |
run_reservoir_dynamical_tuning_monoprotic_acid_exchange_interacting_exact_khcl_condor.sh |
|
Notes: |
application/x-sh |
|
Label: |
simulate_reservoir_dynamical_tuning_monoprotic_acid_exchange_interacting_test_approximate_khcl_initial_dh.py |
|
Notes: |
text/x-python |
|
Label: |
simulate_reservoir_dynamical_tuning_monoprotic_acid_exchange_interacting_test_exact_khcl_initial_dh.py |
|
Notes: |
text/x-python |
|
Label: |
run_reservoir_dynamical_tuning_diprotic_acid_exchange_interacting.sh |
|
Notes: |
application/x-sh |
|
Label: |
simulate_ideal_polybase_coupled_to_divalent_reservoir.py |
|
Notes: |
text/x-python |
|
Label: |
run_simulation_with_condor.sh |
|
Notes: |
application/x-sh |
|
Label: |
simulate_interacting_polybase_coupled_to_divalent_reservoir.py |
|
Notes: |
text/x-python |