Investigation of CO2 adsorption in Faujasite systems: Grand Canonical Monte Carlo and molecular dynamics simulations based on a new derived Na+–CO2 force field

Plant, David F.; Maurin, Guillaume; Deroche, Irena; Llewellyn, Philip L.

doi:10.1016/j.micromeso.2006.07.033

Cited by 59 publications

(58 citation statements)

References 38 publications

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“…The successful simulation of the CO 2 adsorption in NaY and LiY systems then required an accurate description of the interatomic potential between the carbon dioxide molecules Due to the presence of extra-framework cations in LiY and NaY, the simulations required an additional contribution to the forcefield, able to reproduce the interactions between these cations and the carbon dioxide. For the Na + −CO 2 interaction, our recent Buckingham potential derived using ab initio cluster calculations was applied (Plant et al 2007). The same methodology has been used for extracting the Buckingham potential parameters corresponding to the Li + −CO 2 interaction.…”

Section: Computational Methodologymentioning

confidence: 99%

“…Table 2 reports the new set of parameters for Li + cation compared to those previously obtained for the Na + cation. Full details of the methodology can be found in our previous paper (Plant et al 2007). Absolute adsorption isotherms were then computed using a Grand Canonical Monte Carlo calculation algorithm which allows displacements (translations and rotations), creations and destructions.…”

Section: Computational Methodologymentioning

confidence: 99%

“…As the literature did not provide accurate and robust forcefields for describing the interactions between CO 2 and Li + cation, our initial step consisted of deriving a self consistent set of potential parameters by using our recently ab initio clusters approach we successfully used for representing the Na + −CO 2 interaction (Plant et al 2007). From these interatomic potentials, the adsorption properties of the two faujasite systems evaluated by GCMC simulations are reported including both the differential enthalpies and isotherms of adsorption in a wide range of temperature [323-473 K] up to 12 bars.…”

Section: Introductionmentioning

confidence: 99%

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CO2 adsorption in LiY and NaY at high temperature: molecular simulations compared to experiments

et al. 2007

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Grand Canonical Monte Carlo simulations combined with adsorption measurements have been carried out to gain further insight into the CO 2 adsorption process at the microscopic scale in both LiY and NaY faujasites at various temperatures. A new Li + −CO 2 force field derived by ab initio calculations was validated by a reasonable agreement between the simulated isotherms and those obtained by experiments in a wide range of temperature (from 323 K to 473 K). In addition, the microscopic mechanisms of CO 2 adsorption in both systems, consistent with the trends observed for the simulated differential enthalpies of adsorption as a function of the loading, were proposed. It was observed that two different types of adsorption behaviour exist for NaY and LiY at 323 K and 373 K, mainly caused by the significant more exposed position of the SII Na + from the six-ring plane of the supercage compared to those occupied by the SII Li + , whereas at higher temperature, both faujasites exhibit the same flat profile for the differential enthalpy of adsorption as a function of loading.

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Section: Computational Methodologymentioning

confidence: 99%

Section: Computational Methodologymentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

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CO2 adsorption in LiY and NaY at high temperature: molecular simulations compared to experiments

et al. 2007

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“…Due to the presence of the proton in STA-7, the simulations required an additional contribution to the forcefield, able to reproduce the interactions between these protons and the carbon dioxide. For the H + -C (CO 2 ) and H + -O (CO 2 ) interactions, we performed ab initio cluster calculations following the same methodology we used for extracting the Buckingham potential parameters (Plant et al 2007) for the Na + -CO 2 pair. Table 1 reports the new set of Buckingham potential parameters for the H + -CO 2 interaction.…”

Section: Grand Canonical Monte Carlo Simulationsmentioning

confidence: 99%

“…From this selected configuration, Grand Canonical Monte Carlo (GCMC) simulations based on atomistic potential parameters and a partial charge model, are then performed to establish a correlation between the microscopic behavior of the SAPO/adsorbate system and the equilibrium thermodynamic properties. We report a new self consistent set of potential parameters for representing the interaction between CO 2 and the Brønsted acide sites, derived by using ab initio cluster approach (Plant et al 2007). Both the simulated isotherms and enthalpies of adsorption are then compared to those measured by microcalorimetry in a wide range of pressure, in order to test the validity of both the derived force fields and the microscopic model of the framework.…”

Section: Introductionmentioning

confidence: 99%

Adsorption of carbon dioxide in SAPO STA-7 and AlPO-18: Grand Canonical Monte Carlo simulations and microcalorimetry measurements

et al. 2008

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The adsorption properties of carbon dioxide in SAPO STA-7 has been investigated by combining Grand Canonical Monte Carlo simulation and microcalorimetry. The modeling approach, based on both newly derived interatomic potentials for describing the interaction between CO 2 and the Brønsted acid sites, and a realistic description of the silicon distribution within the framework, provides isotherms and evolutions of the differential enthalpy of adsorption as a function of coverage for the STA-7 material characterised by a silicon fraction of 0.19. The simulated results are revealed to be in good agreement with the experimental data that allowed us to provide a possible microscopic mechanism of CO 2 adsorption in this material. These whole results are thus compared to those obtained for the purely aluminophosphate form of the AlPO-18. It is clearly emphasized that distinct adsorption behaviours are observed in these two systems, depending on the energetic characteristics of their surfaces.

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Adsorption microcalorimetry applied to the characterisation of adsorbents for CO₂ capture

et al. 2012

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The present work presents the design, assembly and experimental validation of a microcalorimetric device coupled to a volumetric adsorption setup applied to the characterisation of adsorbents for carbon dioxide (CO2) capture. Three adsorbents were evaluated for CO2 adsorption at 273 K in the pressure range of vacuum to 101 kPa. The data for CO2 on zeolite 13X agreed well with the available data reported in the literature, thus validating the device, which also provided reproducible results with an activated carbon sample. For the amine‐modified zeolite, the differential enthalpy at lower coverage was increased by a factor of 1.7 as compared to the zeolite matrix. This points out to the potential of such technique to characterise heterogeneities introduced by amine impregnation. However, the adsorption uptake was decreased by factor of 2.7 at 101 kPa. This fact suggests that amino groups may be blocking some physisorption sites, leading to restricted chemisorption on the outer surface. Thus, the main novelty of this study is the simultaneous measurement of adsorption isotherms and respective differential enthalpy curves for amine‐impregnated adsorbents, which may be considered a fingerprint of the modified surface chemistry. This work has been carried out in the framework of a cooperation project between three South American universities and is part of the effort to develop and fully characterise adsorbent materials intended for CO2 capture. © 2012 Canadian Society for Chemical Engineering

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Investigation of CO2 adsorption in Faujasite systems: Grand Canonical Monte Carlo and molecular dynamics simulations based on a new derived Na+–CO2 force field

Cited by 59 publications

References 38 publications

CO2 adsorption in LiY and NaY at high temperature: molecular simulations compared to experiments

CO2 adsorption in LiY and NaY at high temperature: molecular simulations compared to experiments

Adsorption of carbon dioxide in SAPO STA-7 and AlPO-18: Grand Canonical Monte Carlo simulations and microcalorimetry measurements

Adsorption microcalorimetry applied to the characterisation of adsorbents for CO₂ capture

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Investigation of CO2 adsorption in Faujasite systems: Grand Canonical Monte Carlo and molecular dynamics simulations based on a new derived Na+–CO2 force field

Cited by 59 publications

References 38 publications

CO2 adsorption in LiY and NaY at high temperature: molecular simulations compared to experiments

CO2 adsorption in LiY and NaY at high temperature: molecular simulations compared to experiments

Adsorption of carbon dioxide in SAPO STA-7 and AlPO-18: Grand Canonical Monte Carlo simulations and microcalorimetry measurements

Adsorption microcalorimetry applied to the characterisation of adsorbents for CO2 capture

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Product

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Adsorption microcalorimetry applied to the characterisation of adsorbents for CO₂ capture