Modelization of experimental isotherms of n-alkanes in NaX zeolite

Tarek, Mounir; Kahn, R.; Lara, E. Cohen de

doi:10.1016/0144-2449(94)00008-g

Cited by 29 publications

(47 citation statements)

References 11 publications

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“…Fig. 3 compares the Henry coefficients obtained for n-alkanes from this empirical expression with available experimental data in both topologies [41][42][43][44][45][46]. The calculated heats of adsorption of methane to decane in sodiumexchanged MFI structures are given in Fig.…”

Section: T (K)mentioning

confidence: 99%

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Elucidating alkane adsorption in sodium-exchanged zeolites from molecular simulations to empirical equations

García-Pérez

Torrens

Lago

et al. 2005

Applied Surface Science

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Configurational-bias Monte Carlo (CBMC) simulations provide adsorption isotherms, Henry coefficients and heats of adsorption of linear alkanes in sodium-exchanged MFI-and FAU-type zeolites. These simulations were carried out using our newly developed force field that reproduces experimental sodium positions in the dehydrated zeolites, and successfully predicts alkane adsorption properties over a wide range of sodium cation densities, temperatures, and pressures. We derived empirical expressions from the simulation data to describe the adsorption of linear alkanes in MFI-and FAU-type zeolites. These expressions afford a suitable substitute for complex CBMC simulations. In the low coverage regime we provide simple expressions that adequately describe the Henry coefficient and adsorption enthalpy of n-alkanes as a function of sodium density and temperature. The predicted Henry coefficients and heats of adsorption compare extremely well to available experimental data. In the high coverage regime we provide an expression for saturation capacities of linear alkanes in the zeolite. This expression, combined with the expression for the Henry coefficients, provides of the complete adsorption isotherms of pure adsorbents and mixtures, in good agreement with the adsorption isotherms obtained from CBMC. #

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Section: T (K)mentioning

confidence: 99%

“…(3) and computed results is smaller than the symbol size. Available experimental and simulation sets are included for comparison [41][42][43][44][45][46].…”

Section: T (K)mentioning

confidence: 99%

Elucidating alkane adsorption in sodium-exchanged zeolites from molecular simulations to empirical equations

García-Pérez

Torrens

Lago

et al. 2005

Applied Surface Science

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“…In a real unit, a shaped 13X would have to be used to avoid large pressure drops. Therefore the saturation capacity presented by Tarek et al [29] was reduced by 20% to represent the mass fraction of binder and to level with the data presented by Da Silva and Rodrigues [28] and Danner and Choi [24] for ethane and ethylene. The multicomponent extension of the Toth equation is described by:…”

Section: Adsorption Of Binary Mixtures In Zeolite 13xmentioning

confidence: 94%

“…This table also presents the parameters of the Toth equation for propane taken from Da Silva and Rodrigues, [28] and the parameters for n-butane obtained from a fit to the experimental data presented by Tarek et al [29] Da Silva and Rodrigues [28] determined the adsorption isotherm data of propane from 303 to 473 K and up to 110 kPa. Tarek et al [29] determined the adsorption isotherm data of n-butane from 300 to 360 K and up to 150 Torr ($20 kPa). The temperatures used in the SMB simulations are within the range studied by these authors.…”

Section: Adsorption Of Binary Mixtures In Zeolite 13xmentioning

confidence: 98%

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From molecules to processes: Molecular simulations applied to the design of simulated moving bed for ethane/ethylene separation

et al. 2013

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This paper presents results of a modelling study on the separation of ethane/ethylene mixture by selective adsorption on zeolite 13X in a simulated moving bed (SMB) unit. Propane and n-butane are evaluated as desorbent candidates. The study encompasses molecular simulation calculations for determination of adsorption parameters, whose results will then be used in a mathematical model for evaluating the performance of an SMB unit. This work is entirely done in silico, by using available force field parameters for the molecular simulations part and reliable mathematical models for the SMB part. Experimental data are solely used for comparison with the molecular simulation results, which are subsequently expanded to calculate adsorption properties for separating the mixtures, without further experimental work. The separation regions of an SMB unit operating with zeolite 13X for ethane/ethylene separation, using propane and n-butane as desorbents, were obtained by simulation at 110 kPa and at four different temperatures: 298, 323, 348 and 373 K. For each desorbent, an operating point was selected, and the size of the required unit was presented for the complete separation of the two components of the mixture.

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Adsorption properties of faujasites

Burzo

2017

Magnetic Properties of Non-Metallic Inorganic Compounds Based on Transition Elements

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Modelization of experimental isotherms of n-alkanes in NaX zeolite

Cited by 29 publications

References 11 publications

Elucidating alkane adsorption in sodium-exchanged zeolites from molecular simulations to empirical equations

Elucidating alkane adsorption in sodium-exchanged zeolites from molecular simulations to empirical equations

From molecules to processes: Molecular simulations applied to the design of simulated moving bed for ethane/ethylene separation

Adsorption properties of faujasites

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