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
- 21,927,321,137 bytes md5 dens_prof_0dot1M.tar.gz
- 14,243,567,993 bytes md5 dens_prof_5M.tar.gz
- 6,066,491,002 bytes md5 dens_prof_H_is_3d.tar.gz
- 5,641,886,644 bytes md5 dens_prof_H_is_24d_NH.tar.gz
- 7,352,650,660 bytes md5 dens_prof_Psi_is_0dot02V_NH.tar.gz
- 9,158,333,891 bytes md5 dens_prof_Psi_is_2V.tar.gz
- 7,519,007,509 bytes md5 dens_prof_R+_is_2R-_N+_is_N-.tar.gz
- 7,524,434,452 bytes md5 dens_prof_R+_is_2R-_N+_is_not_N-.tar.gz
- 39,608,937,855 bytes md5 dens_prof_reference_system.tar.gz
- 9,140,882,474 bytes md5 dens_prof_Z+_is_-2Z-_2N+_is_N-.tar.gz
- 7,104,349,504 bytes md5 dens_prof_Z+_is_-2Z-_2N+_is_not_N-.tar.gz
- 26,880,507,654 bytes md5 1M_Psi_is_0dot4V.tar.gz
- 29,330,741,490 bytes md5 1M_Psi_is_0dot6V.tar.gz
- 7,673,215,995 bytes md5 1M_Psi_is_0dot8V.tar.gz
- 29,230,791,342 bytes md5 1M_Psi_is_0V.tar.gz
- 8,198,134,069 bytes md5 1M_Psi_is_1dot2V.tar.gz
- 4,138,313,615 bytes md5 1M_Q_is_0.tar.gz
- 1,210 bytes md5 Calculation_diff_cap_by_num_diff_1M.tar.gz
- 1,433 bytes md5 Calculation_diff_cap_by_num_diff_N_is_156.tar.gz
- 38,971,815,713 bytes md5 N_is_156_Psi_is_0dot1V.tar.gz
- 42,230,378,923 bytes md5 N_is_156_Psi_is_0dot2V.tar.gz
- 37,775,890,662 bytes md5 N_is_156_Psi_is_0dot3V.tar.gz
- 9,443,469,376 bytes md5 N_is_156_Psi_is_0dot4V.tar.gz
- 38,571,722,998 bytes md5 N_is_156_Psi_is_0dot05V.tar.gz
- 9,417,845,801 bytes md5 N_is_156_Psi_is_0dot6V_new_run.tar.gz
- 9,402,948,235 bytes md5 N_is_156_Psi_is_0dot8V.tar.gz
- 38,289,476,521 bytes md5 N_is_156_Psi_is_0dot15V.tar.gz
- 37,829,949,032 bytes md5 N_is_156_Psi_is_0dot25V.tar.gz
- 40,168,518,277 bytes md5 N_is_156_Psi_is_0V.tar.gz
- 8,841,664,377 bytes md5 N_is_156_Psi_is_1dot2V.tar.gz
- 8,810,550,744 bytes md5 N_is_156_Psi_is_1dot4V.tar.gz
- 8,803,411,169 bytes md5 N_is_156_Psi_is_1dot6V.tar.gz
- 8,792,349,337 bytes md5 N_is_156_Psi_is_1dot8V.tar.gz
- 9,112,234,503 bytes md5 N_is_156_Psi_is_1V.tar.gz
- 8,749,218,806 bytes md5 N_is_156_Psi_is_2dot2V.tar.gz
- 15,915 bytes md5 README.txt
- download all files (zip)
