Simulation files and data for "Kinetics of zeolite-catalyzed heptane hydroisomerization and hydrocracking with CBMC-modeled adsorption terms: Zeolite Beta as a large pore base case"

This folder contains simulation input files and datasets for estimation of Henry coefficient, enthalpy of adsorption at zero loading, pure component adsorption isotherms for C7 isomers in BEA-type zeolite at 500K and 576K.</p

Simulation files and data for "Kinetics of zeolite-catalyzed heptane hydroisomerization and hydrocracking with CBMC-modeled adsorption terms: Zeolite Beta as a large pore base case"

This folder contains simulation input files and datasets for estimation of Henry coefficient, enthalpy of adsorption at zero loading, pure component adsorption isotherms for C7 isomers in BEA-type zeolite at 500K and 576K.</p

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</p

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.</p

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</p

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.</p