Simulation data underlying the publication "Capacitance and Structure of Electric Double Layers: Comparing Brownian Dynamics and Classical Density Functional Theory"
datasetposted on 02.12.2021, 15:39 authored 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.