Data for Methane diffusion through nano pore-throat geometry: a molecular dynamics simulation study

In this dataset, the data is sorted first by phases (in folders labeled as Pure material and Methane mixture). Then dataset is sorted by the components (in folders labeled Methane, Methane with water...). Each file name contains the throat width (for example, "msd.6Å.out" signifies a throat with of 6 Angstroms). Temperature and pressure conditions are signified in the folders or files. There are two file types, ".out" and ".lammpstrj" for the mean squared displacement and summarized output data, respectively. In the ".out" file, the first column signifies the simulation time in fs, the second column shows the mean squared displacement (MSD) for methane molecules. The ".lammpstrj" file contains the simulation time, number of atoms, and simulation box size in the first nine lines. From the line ten, eleven columes represent atom's id, type, x-coordinate, y-coordinate, z-coordinate, x-velocity, y-velocity, z-velocity, x-force, y-force, and z-force, respectively.