2007
DOI: 10.1007/s10450-007-9036-2
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Adsorption of n-alkanes in faujasite zeolites: molecular simulation study and experimental measurements

Abstract: We report an application of a previously developed force field for adsorption of hydrocarbons in silicalite (Pascual, P., et al. in Phys. Chem. Chem. Phys. 5:3684-3693, 2003), to the case of the linear alkane-sodium faujasite systems. In order to extend this force field from siliceous to cationic zeolites, we propose to take into account the polarization part of the zeolite-molecule interaction energy. A first order polarization term is explicitly considered for this purpose, using standard molecular polarizab… Show more

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Cited by 41 publications
(28 citation statements)
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“…While the first equality for alkane adsorption in MIL-53 (Cr) can be verified from the Monte Carlo results presented in ref 3, we suggest that the second is a consequence of the often observed linear relationship between ∆H ads and ∆S ads for adsorption of alkanes in microporous materials. 9 We thus conclude that the logarithmic relationship between P and adsorption enthalpies is not a universal feature but a direct consequence of a constant difference between adsorption enthalpies in both forms of MIL-53. Furthermore, we predict that the pressure of the lpfnp transition follows this same logarithmic relationship, enabling us to predict transition pressures that have not been experimentally measured yet.…”
mentioning
confidence: 72%
“…While the first equality for alkane adsorption in MIL-53 (Cr) can be verified from the Monte Carlo results presented in ref 3, we suggest that the second is a consequence of the often observed linear relationship between ∆H ads and ∆S ads for adsorption of alkanes in microporous materials. 9 We thus conclude that the logarithmic relationship between P and adsorption enthalpies is not a universal feature but a direct consequence of a constant difference between adsorption enthalpies in both forms of MIL-53. Furthermore, we predict that the pressure of the lpfnp transition follows this same logarithmic relationship, enabling us to predict transition pressures that have not been experimentally measured yet.…”
mentioning
confidence: 72%
“…The self-parameters of the zeolite atoms have been taken from Fuchs et al 24 and these are listed in Table III.…”
Section: B Interaction Potential For Zeolitementioning
confidence: 99%
“…21,24 Only the crosssectional diameter of the three isomers varies significantly. The choice of the system is dictated by the necessity to ͑a͒ keep the masses and the interaction strength of the three isomers with the zeolite nearly the same.…”
Section: Diffusionmentioning
confidence: 99%
“…Grande et al [8] used 4A zeolite to study the adsorption isotherm of pure propane and propylene at the temperatures of 423 and 473 K. Also, da Silva and Rodrigues [9] studied the adsorption equlibria for propylene and propane over 4A and 13X molecular sieve zeolite. Wender et al [10] studied the adsorption isotherm of n-alkanes such as n-butane on NaY molecular sieve zeolite using the gravimetric method.…”
Section: Introductionmentioning
confidence: 99%