Simulation data underlying the publication "Capacitance and Structure of Electric Double Layers: Comparing Brownian Dynamics and Classical Density Functional Theory"
doi: 10.4121/15035541.v1
The doi above is for this specific version of this dataset, which is currently the latest. Newer versions may be published in the future.
For a link that will always point to the latest version, please use
doi: 10.4121/15035541
doi: 10.4121/15035541
Datacite citation style:
Thornton, Anthony; den Otter, Wouter; Sitlapersad, Ranisha (2021): Simulation data underlying the publication "Capacitance and Structure of Electric Double Layers: Comparing Brownian Dynamics and Classical Density Functional Theory". Version 1. 4TU.ResearchData. dataset. https://doi.org/10.4121/15035541.v1
Other citation styles (APA, Harvard, MLA, Vancouver, Chicago, IEEE) available at Datacite
Dataset
CC BY 4.0
This is the simulation dataset used in the following article:
Cats, P., Sitlapersad, R.S.*, den Otter, W.K., Thornton, A.R., van Roij, R.: Capacitance and Structure of Electric Double Layers: Comparing Brownian Dynamics and Classical Density Functional Theory. J Solution Chem (2021). https://doi.org/10.1007/s10953-021-01090-7
The dataset includes the input and output data of the simulations (ASCII files), which were performed in LAMMPS, and the codes that were used to analyse the raw simulation data (Matlab script files (.m) and bash script files). Also files with the results reported in the article are shared (Matlab data files (.mat) and text files). In addition, the dataset also contains binary files such as GROMACS trajectory files (.xtc) and LAMMPS restart files.
history
- 2021-12-02 first online, published, posted
publisher
4TU.ResearchData
format
ASCII, Matlab script (.m), Matlab data (.mat), binary (GROMACS trajectory (.xtc) and LAMMPS restart files)
associated peer-reviewed publication
Capacitance and Structure of Electric Double Layers: Comparing Brownian Dynamics and Classical Density Functional Theory
funding
- This work forms part of the D-ITP consortium and the Data-driven science for smart and sustainable energy research program, with Project Number 16DDS014. Both programs are from the Netherlands Organisation for Scientific Research (NWO) that is funded by the Dutch Ministry of Education, Culture and Science (OCW).
organizations
Faculty of Engineering Technology (ET): Multi Scale Mechanics (MSM), and MESA+ Institute for Nanotechnology, University of Twente
DATA
files (36)
-
15,915 bytesMD5:
9fed64da746bafb88f6716fc143831bfREADME.txt -
26,880,507,654 bytesMD5:
178c354c311ee755746b776df9cc5f731M_Psi_is_0dot4V.tar.gz -
29,330,741,490 bytesMD5:
47e1401d1a60261080ce44b97b57f65f1M_Psi_is_0dot6V.tar.gz -
7,673,215,995 bytesMD5:
284dbe511ccb5ea7e7975e23321830211M_Psi_is_0dot8V.tar.gz -
29,230,791,342 bytesMD5:
452ee4c8ebf75d7c7279d04dd069c5d41M_Psi_is_0V.tar.gz -
8,198,134,069 bytesMD5:
5a1d53014a2b932016046f1317615efe1M_Psi_is_1dot2V.tar.gz -
4,138,313,615 bytesMD5:
e06bab9c23dbb799fc19d8221a9eeff01M_Q_is_0.tar.gz -
1,210 bytesMD5:
58d85b4576396ee7762e0d8dc1c7d7f7Calculation_diff_cap_by_num_diff_1M.tar.gz -
1,433 bytesMD5:
c1fe9f9703910247af5b1c111c1269e9Calculation_diff_cap_by_num_diff_N_is_156.tar.gz -
21,927,321,137 bytesMD5:
02dc88cdb1c573d1290686a1ec325d6fdens_prof_0dot1M.tar.gz -
14,243,567,993 bytesMD5:
acd8ba6da8f71802b8ba048b6a29db62dens_prof_5M.tar.gz -
5,641,886,644 bytesMD5:
22a60aa9210d1580db267e452ed16b78dens_prof_H_is_24d_NH.tar.gz -
6,066,491,002 bytesMD5:
d7f4929ded2a17ae1d405be46885f65cdens_prof_H_is_3d.tar.gz -
7,352,650,660 bytesMD5:
0017d2819b3e60651b1a7f325535e350dens_prof_Psi_is_0dot02V_NH.tar.gz -
9,158,333,891 bytesMD5:
506ff1bc6b2b3f53a53a388a9e76b98ddens_prof_Psi_is_2V.tar.gz -
7,519,007,509 bytesMD5:
b52dc1a09a32af365f1e5400e774b294dens_prof_R+_is_2R-_N+_is_N-.tar.gz -
7,524,434,452 bytesMD5:
663ab26a1e8c694257ee6e562e41243fdens_prof_R+_is_2R-_N+_is_not_N-.tar.gz -
39,608,937,855 bytesMD5:
af99c96a198c79cbf4d045ee6181374edens_prof_reference_system.tar.gz -
9,140,882,474 bytesMD5:
5840bccdaf3c808fb90db2091e17d33bdens_prof_Z+_is_-2Z-_2N+_is_N-.tar.gz -
7,104,349,504 bytesMD5:
33aa6021aa8812d3d4f1687cf11259c2dens_prof_Z+_is_-2Z-_2N+_is_not_N-.tar.gz -
38,571,722,998 bytesMD5:
1e5b3f1e721d66a7ad837ba09ad79603N_is_156_Psi_is_0dot05V.tar.gz -
38,289,476,521 bytesMD5:
dfed88a0491eeb81628cee6c545299d0N_is_156_Psi_is_0dot15V.tar.gz -
38,971,815,713 bytesMD5:
ce4b5df346392545bcf6139b4690e996N_is_156_Psi_is_0dot1V.tar.gz -
37,829,949,032 bytesMD5:
c8ee1abf9dcbf6bd6c06ecff53c53a27N_is_156_Psi_is_0dot25V.tar.gz -
42,230,378,923 bytesMD5:
e6b6fabd87788f2c4743c73900a7bef6N_is_156_Psi_is_0dot2V.tar.gz -
37,775,890,662 bytesMD5:
bade8d9e1490b6dd005ef7fd61c644b7N_is_156_Psi_is_0dot3V.tar.gz -
9,443,469,376 bytesMD5:
e30917efd30f05a80c9b4888767b2db9N_is_156_Psi_is_0dot4V.tar.gz -
9,417,845,801 bytesMD5:
505c21650d428eced949d74577f5c7ffN_is_156_Psi_is_0dot6V_new_run.tar.gz -
9,402,948,235 bytesMD5:
bfb0a4c5aed7cce677a12d8259ed8c26N_is_156_Psi_is_0dot8V.tar.gz -
40,168,518,277 bytesMD5:
8520eeac62560be904e90e4d037b1882N_is_156_Psi_is_0V.tar.gz -
8,841,664,377 bytesMD5:
37281d44279ac7cff44f00f4b1ee50a2N_is_156_Psi_is_1dot2V.tar.gz -
8,810,550,744 bytesMD5:
d7d6fd30f5164de730a835d633bc4d10N_is_156_Psi_is_1dot4V.tar.gz -
8,803,411,169 bytesMD5:
a2b572be02f8e336acb7c182e02fb984N_is_156_Psi_is_1dot6V.tar.gz -
8,792,349,337 bytesMD5:
8cbe3a7adffcdcb22064cebc92c01461N_is_156_Psi_is_1dot8V.tar.gz -
9,112,234,503 bytesMD5:
12b7a0433da273a727b381add57ed5e2N_is_156_Psi_is_1V.tar.gz -
8,749,218,806 bytesMD5:
cc087bd09fd400e866dd67a3e9a416bcN_is_156_Psi_is_2dot2V.tar.gz - download all files (zip)
595,951,030,318 bytes unzipped
