Scivetti, Ivan2025-04-252025-04-252025https://edata.stfc.ac.uk/handle/edata/973https://doi.org/10.5286/edata/941This 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.enCreative Commons Attribution 4.0 Internationalhttps://creativecommons.org/licenses/by/4.0/metal−organic interfacesmetallic coatingployimideKaptonab initio molecular dynamicsbond breakingsurface strainSimulation dataset for the paper "On the Prospect of Enhancing the Adhesion Strength at Metal−Organic Interfaces via Tensile Strain", ACS Applied Engineering Materials, 2025Dataset