Molecular dynamics simulation dataset supporting "Atomic-Level Design of Ionic Liquids as Solvents for Polyolefin Dispersion: A Molecular Dynamics Study"

Overview
----------
This dataset contains the molecular dynamics simulation inputs, analysis files and processed data supporting the results reported in “Atomic-Level Design of Ionic Liquids as Solvents for Polyolefin Dispersion: A Molecular Dynamics Study”, published in Chemical Engineering Journal Advances. DOI: https://doi.org/10.1016/j.ceja.2026.101446

The simulations were performed within the WASTE2H2 project. The repository contains molecular structures, force-field parameters, GROMACS simulation parameters, trajectory-analysis inputs, post-processing scripts and processed data used in the manuscript. Detailed instructions describing the file structure and reproduction of the simulations and analyses are provided in the README.

Structure of the dataset
--------------------------

Zenodo/
 |
 |── README.txt
 |
 |── md_simulation_inputs/
 |   ├── *.gro
 |   ├── *.itp
 |   ├── *.top
 |   └── *.mdp
 |
 |── experimental_data/
 |   └── data required to support/validate the simulations
 |
 |── analysis/
 |   ├── TRAVIS input files
 |   ├── Python/bash post-processing scripts
 |   └── other analysis inputs (e.g., polymer index files)
 |
└──── results/
    ├── output structures (.gro) and VMD visualization states (.vmd)
    ├── TRAVIS domain_analysis.csv
    ├── RDF/MSD.etc. GROMACS outputs (.xvg)
    └── data underlying the manuscript figures (.png)

This work was supported by the EIC Pathfinder Open 2023 project WASTE2H2, funded by the European Union’s Horizon Europe research and innovation programme under Grant Agreement No. 101130249. The views and opinions expressed are, however, those of the authors only and do not necessarily reflect those of the European Union or the granting authority. Neither the European Union nor the granting authority can be held responsible for them.

This work is also part of the R&D projects PID2022-139676OB-I00 and PID2022-143003OB-I00 funded by MICIU/AEI/10.13039/501100011033 and by ERDF/EU.

This work was also supported by the ELKARTEK Programme funded by the Basque Government (Grant No. KK-2025/00054).