Supplementary material for 'Probing Self-Diffusion of Guest Molecules in a Co...

This dataset contains input files and results from Grand Canonical Monte Carlo (GCMC) adsorption simulation and Molecular Dynamics (MD) Simulation. All data is presented in a...本数据集包含巨正则系综蒙特卡洛（Grand Canonical Monte Carlo，GCMC）吸附模拟与分子动力学（Molecular Dynamics，MD）模拟的输入文件及计算结果。所有数据以……形式呈现。