Modelling of adsorbate-size dependent explicit isotherms using a segregated approach to account for surface heterogeneities

Ideal Adsorbed Solution Theory (IAST) is a common method for modelling mixture adsorption isotherms based on pure component isotherms. When the adsorbent has distinct adsorption sites, the segregated version of IAST (SIAST) provides improved adsorbed loadings compared to IAST. We have adopted the concept of SIAST and applied it to an explicit...

RUPTURA: simulation code for breakthrough, ideal adsorption solution theory computations, and fitting of isotherm models

We present the RUPTURA code (https://github.com/iraspa/ruptura) as a free and open-source software package (MIT license) for (1) the simulation of gas adsorption breakthrough curves, (2) mixture prediction using methods like the Ideal Adsorption Solution Theory (IAST), segregated-IAST and explicit isotherm models, and (3) fitting of isotherm...

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

A reactor model that deconvolutes thermodynamics of adsorption of hydrocarbon in the pores of zeolite Beta, obtained by Configurational-bias Monte Carlo simulations, from intrinsic, intraporous kinetics of hydroisomerization and hydrocracking reactions, provides a good quantitative description of all significant reactions in the kinetic...

Competitive Adsorption of Xylenes at Chemical Equilibrium in Zeolites

The separation of xylenes is one of the most important processes in the petrochemical industry. In this article, the competitive adsorption from a fluid-phase mixture of xylenes in zeolites is studied. Adsorption from both vapor and liquid phases is considered. Computations of adsorption of pure xylenes and a mixture of xylenes at chemical...

Effects of Framework Flexibility on the Adsorption and Diffusion of Aromatics in MFI-Type Zeolites

We systematically study how the degree of framework flexibility affects the adsorption and diffusion of aromatics in MFI-type zeolites as computed by Monte Carlo simulations. It is observed that as the framework is more flexible, the zeolite structure is inherently changed. We have found that framework flexibility has a significant effect on...

Adsorption of Aromatics in MFI-Type Zeolites: Experiments and Framework Flexibility in Monte Carlo Simulations

Computer simulations of adsorption of aromatics in zeolites are typically performed using rigid zeolite frameworks. However, adsorption isotherms for aromatics are very sensitive to small differences in the atomic positions of the zeolite (Chem. Phys. Lett., 1999, 308, 155-159). This article studies the effect of framework flexibility on the...

Molecular simulation of the vapor-liquid equilibria of xylene mixtures: Force field performance, and Wolf vs. Ewald for electrostatic interactions

This article explores how well vapor-liquid equilibria of pure components and binary mixtures of xylenes can be predicted using different force fields in molecular simulations. The accuracy of the Wolf method and the Ewald summation is evaluated. Monte Carlo simulations in the Gibbs ensemble are performed at conditions comparable to...