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

Scivetti, Ivan

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

dc.contributor.author	Scivetti, Ivan
dc.contributor.funder	The Ada Lovelace Centre (STFC)
dc.contributor.funder	UKCP
dc.date.accessioned	2025-04-25T11:08:35Z
dc.date.available	2025-04-25T11:08:35Z
dc.date.issued	2025
dc.description.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.
dc.description.sponsorship	EP/P022189/2 EP/X035891/1
dc.identifier.uri	https://edata.stfc.ac.uk/handle/edata/973
dc.identifier.uri	https://doi.org/10.5286/edata/941
dc.language.iso	en
dc.relation.isreferencedby	https://doi.org/10.1021/acsaenm.4c00836
dc.rights	Creative Commons Attribution 4.0 International
dc.rights.uri	https://creativecommons.org/licenses/by/4.0/
dc.subject.other	metal−organic interfaces
dc.subject.other	metallic coating
dc.subject.other	ployimide
dc.subject.other	Kapton
dc.subject.other	ab initio molecular dynamics
dc.subject.other	bond breaking
dc.subject.other	surface strain
dc.title	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
dc.type	Dataset