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.
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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.
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
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595,951,030,318 bytes unzipped
