Simulation dataset for the paper "On the Prospect of Enhancing the Adhesion Strength at Metal−Organic Interfaces via Tensile Strain", ACS Applied Engineering Materials, 2025

Abstract

This repository contains the:

generated MD trajectories (MD-trajectories.zip) relevant settings for MD simulation (relevant-MD-settings.zip) instructions to extract relevant information from the MD trajectories (process-MD-trajectories.zip) raw data for the figures (data-for-figures.zip)

corresponding to the paper "On the Prospect of Enhancing the Adhesion Strength at Metal−Organic Interfaces via Tensile Strain", ACS Applied Engineering Materials, 2025. Refer to the README.txt files within each folder for further information. The name of the folders and sub-folders for the MD trajectories are named to be self-explanatory.