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Simulation data underlying the publication "Capacitance and Structure of Electric Double Layers: Comparing Brownian Dynamics and Classical Density Functional Theory"

dataset
posted on 02.12.2021, 15:39 by Anthony ThorntonAnthony Thornton, Wouter den Otter, Ranisha SitlapersadRanisha Sitlapersad
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.


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).

History

Publisher

4TU.ResearchData

Format

ASCII, Matlab script (.m), Matlab data (.mat), binary (GROMACS trajectory (.xtc) and LAMMPS restart files)

Organizations

Faculty of Engineering Technology (ET): Multi Scale Mechanics (MSM), and MESA+ Institute for Nanotechnology, University of Twente