Supplementary material for 'Predicting and rationalizing the Soret coefficient of binary Lennard-Jones mixtures in the liquid state' (N. E. R. Zimmermann, G. Guevara-Carrion, J. Vrabec, N. Hansen, Adv. Theory Simul., 2022) containing scripts, packages, and files to re-create and to submit LAMMPS simulations performed for non-equilibrium molecular dynamics (NEMD) simulations and to post-process these simulations to obtain the final results. Furthermore, scripts are provided to calculate Soret coefficients with the Shukla-Firoozabadi model (Ind. Eng. Chem. Res., 1998, 37, 8, 3331) and the Reith-Müller-Plathe model (J. Chem. Phys., 2000, 112, 5, 2436). Finally, all data from the present study are provided, where as much of the raw data of the NEMD simulations are provided as reasonably possible (e.g., trajectory files could not be included due to memory constraints, but temperature profiles and mole fraction profiles are provided in tar archives).
Note that each directory of this dataset contains a README.txt to outline the content found in the directory and, possibly, its subdirectories.
The general directory structure is as follows:
|
|- code
| |
| |- nemd
| |
| |- reith
| |
| '- shukla
|
'- data
| |
| |- emd
| |
| |- nemd
| |
| |- reith
| |
| '- shukla
|
'- movie
|
'- nemd
