EZ
Erik Zuidema
Authored
8 records found
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
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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 quantitati
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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 Gi
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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).
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Corrigendum to “Molecular simulation of the vapor-liquid equilibria of xylene mixtures
Force field performance, and Wolf vs. Ewald for electrostatic Interactions” (Fluid Phase Equilibria (2019) 485 (239–247), (S037838121830503X), (10.1016/j.fluid.2018.12.006))
Vapor-liquid equilibria of xylenes were computed using Monte Carlo simulations in the Gibbs ensemble. For binary mixtures, the predicted composition of the liquid phase is in agreement with experiments. The computed vapor phase densities of each isomer showed an effect on the pre
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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
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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 ad
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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 ha
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