Simulation Data Belonging to: Electrical Conductivity Differences Between Experiments and Classical Simulations Reveal Self-diffusion Coefficients and Ion Lifetimes of Hydroxide and Hydronium in Aqueous Solutions

This dataset accompanies the paper "Electrical Conductivity Differences Between Experiments and Classical Simulations Reveal Self-diffusion Coefficients and Ion Lifetimes of Hydroxide and Hydronium in Aqueous Solutions" by V. Jelle Lagerweij, Othonas A. Moultos, and Thijs J.H. Vlugt. It is highly advised to use this data only after carefully reading both this paper (TODO INSERT DOI) and the Supporting Information.

The Information contained
The dataset contains the following information:

1. The simulation input files of the LAMMPS simulations. The simulation output can be reproduced with these input files. This requires LAMMPS version August 2024, PACKMOL V20.3.1 and fftool V1.2.1. The simulation files can be ran manually in each run folder (which is listed per mixture, concentration, temperature and specific run for statistical purposes, see the described structure of the folders).
2. The raw simulation output files of the LAMMPS simulation. These contain many properties, such as the radial distribution function (rdf.dat), the atomic positions of certain snapshots (compressed in a .dcd format), the sampled properties during all 4 phases in the simulation (initial *NPT*, main *NPT*, initial *NVT*, and main *NVT*, see 2. Structure.), and the mean-squared-displacements required to compute the viscosities, self-diffusion coefficients, and Onsager coefficients that are reported in the scientific paper.
3. The post-processing code (in the base directory) that can be used to post-process the raw simulation data. Instructions on how to use this code are listed in section 3. Post-processing Code.
4. The outputs of the post-processing code. This data is stored in .xslx format per chemical species and temperature. These can be found on the mixture folders level, see 2. Structure.