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

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.

本仓库包含2025年发表于《ACS应用工程材料》（"ACS Applied Engineering Materials"）期刊的论文《通过拉伸应变提升金属-有机界面黏附强度的前景展望》（原文标题："On the Prospect of Enhancing the Adhesion Strength at Metal−Organic Interfaces via Tensile Strain"）所配套的以下资源：
* 生成的分子动力学（Molecular Dynamics，MD）轨迹文件压缩包（MD-trajectories.zip）
* MD模拟相关配置文件压缩包（relevant-MD-settings.zip）
* 用于从MD轨迹中提取有效信息的操作指南压缩包（process-MD-trajectories.zip）
* 论文配图所用原始数据压缩包（data-for-figures.zip）

请参阅每个文件夹内的README.txt文件以获取详细说明。MD轨迹的文件夹及子文件夹命名均具备自解释性，可直接通过名称理解其对应内容。