Nanostructural Transformations in Ionic Liquid–Hydrofluorocarbon Mixtures and Their Impact on Thermal Conductivity

This repository accompanies the research paper

"Nanostructural Transformations in Ionic Liquid–Hydrofluorocarbon Mixtures and Their Impact on Thermal Conductivity"

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Repository Contents

This repository contains LAMMPS input scripts, post-processing scripts, Jupyter notebooks, and data sheet for the final plots shown in the paper. Below is a breakdown of the key folders and files:

1. LAMMPS Data Files

• Data_Files folder contains LAMMPS data files used for the NPT simulations for all systems.

2. LAMMPS Input Scripts

• Example_LAMMPS_Input_Scripts folder containing all LAMMPS input scripts for NPT simulations, box elongation, and heat flux decomposition simulations.

3. Jupyter notebooks and data sheet

• Located in the Jupyter_Notebooks_and_DataSheet_Final_Plots folder.

4. Postprocessing Scripts

• Located in the Post_processing_scripts folder. Contains Extracting_and_Computing_Density_Lambda_HFD, Ion_clustering_analysis, and PyLAT_jobs subfolders.

5. Output data and result files

• RDF_CN_Res_all, TC_corr_HFD_final_outputs, Collated_Xray_Sq_all, and Collated_Clust_df_all folders contain data and result files for RDFs, CNs, heat flux decomposition output files, collated MD X-ray S(q) outputs, and collated clustering analysis outputs.

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Citation

If you use the code or data herein, please cite the corresponding paper.

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