Simulation input files and datasets for the article: "RUPTURA: Simulation Code for Breakthrough, Ideal Adsorption Solution Theory Computations, and Fitting of Isotherm Models".

This folder contains:1) examples for simulating breakthrough curves, estimating mixture adsorption isotherms and fitting of pure component isotherms. These examples are also present in the open source code RUPTURA (https://github.com/iRASPA/RUPTURA.git).2) datasets for validating the breakthrough curve model (Separation of 2mC4 and 2mC5 in MFI-type zeolite at 473K and 5 bar). Experimental datasets are obtained from the following reference:E. Jolimaitre, K. Ragil, M. Tayakout-Fayolle, and C. Jallut. Separation of mono and dibranched hydrocarbons on silicalite. AIChE J., 48:1927–1937, 2002.

本文件夹包含以下内容：1）用于模拟穿透曲线、估算混合吸附等温线以及拟合纯组分吸附等温线的示例程序。此类示例同样收录于开源代码RUPTURA（https://github.com/iRASPA/RUPTURA.git）中。2）用于验证穿透曲线模型的数据集：在473K、5巴条件下，MFI型分子筛（MFI-type zeolite）中2-甲基丁烷（2mC4）与2-甲基戊烷（2mC5）的分离实验数据。该实验数据集源自以下文献：E. Jolimaitre、K. Ragil、M. Tayakout-Fayolle与C. Jallut，《单支与双支化烃在Silicalite分子筛上的分离》，《AIChE Journal》，第48卷，第1927–1937页，2002年。