Anisotropic molecular diffusion in confinement II (Dataset)

This archive contains the simulation settings for the bulk and S-L-V system configurations used in the associated paper "Anisotropic molecular diffusion in confinement II: A model for structurally complex particles applied to transport in thin ionic liquid films" (DOI: 10.5281/zenodo.7446070).

We here provide two different archives: 

• One with the gromacs simulation configuration used for the simulation ("il_sim_settings_data.zip")
• One with the raw extracted diffusion (parallel+perpendicular) and interface-normal density data ("graph_raw_data.zip"), which is the data underlying all plots in our associated publication.

In "il_sim_settings_data.zip" there are folders for the bulk- and S-L-V- systems respectively, each containing folder for the systems with n=2,4,6,8.10 carbon atoms in the cation alkyl chain. These folders are labeled c<n> (i.e., for example: c2). Within these folders you will find the respective top and tpr files for the simulation.

In "graph_raw_data.zip" you can also find a folder for the bulk and the slv systems in the top level directory.

In "bulk", you can again find the folders c2,c4,c6,c8,c10 labeled as described above. Each folder contains a folder "diffusion_msd", which contains the gromacs (gmx msd) results for cations and anions in xvg format respectively. Also it contains a folder "diffusion_epm", which contains the epm model analysis results in these systems. Each file contains a header explaining the detailed data format. The file name depicts whether the data pertains to cations or anions within the respective system.

In "slv", you first find the c2,c4,c6,c8,c10 level of folders and within each folder two files describing the perpendicular diffusivity according to EPM analysis for cations and anions respectively in that respective SLV system ("D_perp_anion.txt"/"D_perp_cation.txt") the results of the parallel MSD-based analysis ("D_parallel_anion.txt"/"D_parallel_cation.txt") as well as the interface-normal number density profiles ("innd_anion.txt"/"innd_cation.txt")