Sample simulation input file and data sets for the article: "Modelling of adsorbate-size dependent explicit isotherms using a segregated approach to account for surface heterogeneities."

This folder contains simulation input files and datasets for calculation of pure component isotherms, mixture isotherms and breakthrough curves for the separation of:1) CO2 and C3H8 molecules in MOR-type zeolite at 300K2) nC4 and 2mC3 molecules in MFI-type zeolite at 400K本文件夹包含用于计算以下两类分离场景下的纯组分吸附等温线（pure component isotherms）、混合组分吸附等温线（mixture isotherms）及穿透曲线（breakthrough curves）的模拟输入文件与数据集： 1) 300K下MOR型沸石（MOR-type zeolite）中CO₂（二氧化碳）与C₃H₈（丙烷）分子的分离体系 2) 400K下MFI型沸石（MFI-type zeolite）中nC4（正丁烷）与2mC3（2-甲基丙烷）分子的分离体系