Understanding the Role of Sodium during Adsorption:  A Force Field for Alkanes in Sodium-Exchanged Faujasites

Calero, Sofı́a; Dubbeldam, David; Krishna, Rajamani; Smit, Berend; Vlugt, Thijs J. H.; Denayer, Joeri; Martens, Johan A.; Maesen, Theo L. M.

doi:10.1021/ja0476056

Cited by 258 publications

(388 citation statements)

References 96 publications

(206 reference statements)

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“…͑8͒-͑10͒, linear relations can also be derived for ⌬H 0 , ⌬U 0 , and ⌬A 0 . Such linear relations were previously found in the q st 0 for the adsorption of linear alkanes on Carbopack C and C-HT, 8 in the q st 0 and K H for the adsorption of linear alkanes on silicalite, 22,26,29,31,39,40 and in the q st 0 for the adsorption of linear and branched alkanes on silicalite. 9,41 From these relations, we can estimate the limiting adsorption properties of longer linear alkanes.…”

Section: Simulation Methodssupporting

confidence: 77%

“…Dubbeldam et al 39 generated a united-atom force field for linear and branched alkanes on MFI and other zeolites. Calero et al 40 constructed a united-atom force field for linear alkanes on sodium-exchanged FAU-type zeolites. Pascual et al 41 developed a transferable force field for the adsorption of linear and branched alkanes on silicalite-1.…”

Section: Introductionmentioning

confidence: 99%

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Adsorption and separation of linear and branched alkanes on carbon nanotube bundles from configurational-bias Monte Carlo simulation

et al. 2005

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The adsorption and separation of linear ͑C 1 -nC 5 ͒ and branched ͑C 5 isomers͒ alkanes on single-walled carbon nanotube bundles at 300 K have been studied using configurational-bias Monte Carlo simulation. For pure linear alkanes, the limiting adsorption properties at zero coverage exhibit a linear relation with the alkane carbon number; the long alkane is more adsorbed at low pressures, but the reverse is found for the short alkane at high pressures. For pure branched alkanes, the linear isomer adsorbs to a greater extent than its branched counterpart. For a five-component mixture of C 1 -nC 5 linear alkanes, the long alkane adsorption first increases and then decreases with increasing pressure, but the short alkane adsorption continues increasing and progressively replaces the long alkane at high pressures due to the size entropy effect. All the linear alkanes adsorb into the internal annular sites with preferred alignment parallel to the nanotube axis on a bundle with a gap of 3.2 Å, and also intercalate the interstitial channels in a bundle with a gap of 4.2 Å. For a three-component mixture of C 5 isomers, the adsorption of each isomer increases with increasing pressure until saturation, though nC 5 increases more rapidly with pressure and is preferentially adsorbed due to the configurational entropy effect. All the C 5 isomers adsorb into the internal annular sites on a bundle with a gap of 3.2 Å, but only nC 5 also intercalates the interstitial channels on a bundle with a gap of 4.2 Å. This work suggests the possibility of separating alkane mixtures based on differences in either size or configuration, as a consequence of competitive adsorption on the carbon nanotube bundles.

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Section: Simulation Methodssupporting

confidence: 77%

Section: Introductionmentioning

confidence: 99%

Adsorption and separation of linear and branched alkanes on carbon nanotube bundles from configurational-bias Monte Carlo simulation

et al. 2005

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“…The maximum translation and rotation distances were adjusted during the simulation to achieve an average acceptance probability of 50%. Simulations were performed in cycles, every cycle containing a number of Monte Carlo moves equal to the number of molecules present in the system, with a minimum of 20 34,35 . We performed additional Molecular Dynamics simulations with mobile cations in the canonical ensemble to determine if there is diffusion through the windows accessing the beta cages 36 .…”

Section: Methodsmentioning

confidence: 99%

Water adsorption in hydrophilic zeolites: experiment and simulation

Castillo

Silvestre-Albero

Rodriguez-Reinoso

et al. 2013

Phys. Chem. Chem. Phys.

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We have measured experimental adsorption isotherms of water in zeolite LTA4A, and studied the regeneration process by performing subsequent adsorption cycles after degassing at different temperatures. We observed incomplete desorption at low temperatures, and cation rearrangement at successive adsorption cycles. We also developed a new molecular simulation force field able to reproduce experimental adsorption isotherms in the range of temperatures between 273 K and 374 K. Small deviations observed at high pressures are attributed to the change of the water dipole moment at high loadings. The force field correctly describes the preferential adsorption siting of water at different pressures. We tested the influence of the zeolite structure, framework flexibility, and cation mobility when considering adsorption and diffusion of water. Finally, we performed checks on force field transferability between different hydrophilic zeolite types, concluding that classical, non-polarizable water force fields are not transferable. 2

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“…The parameters of these interactions were partially obtained from quantum calculations. Calero et al 121 further optimized these parameters using information on the complete adsorption isotherm. Garcia-Perez et al 219 extended these parameters to describe the interactions with Ca 2+ .…”

Section: Cation-adsorbate Interactionsmentioning

confidence: 99%

“…Accurate force fields for the adsorption of hydrocarbons in zeolites with Na + cations have been developed by Calero et al 121 This force field gives a very good description of the adsorption of the n-alkanes in FAU-and MOR-types 126 of zeolites and has been extended to include Ca 2+ ions. 219 Garcia-Sanchez et al 220 demonstrate that this force field gives a very good description of the experimental data of methane, ethane, and propane adsorption in LTA.…”

Section: Cation Effectsmentioning

confidence: 99%