New model for S-shaped isotherm data and its application to process modeling using IAST

Ga, Seongbin; Lee, Sang‐Won; Park, Gwanhong; Kim, Jihan; Park, Jongwoo; Lee, Jay H.

doi:10.1016/j.cej.2020.127580

Cited by 12 publications

(10 citation statements)

References 34 publications

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“…However, since the N 2 adsorption for BCN-1 at 25 °C is too low, it leads the selectivity equation to diverge to infinity based on a null value of q 2 , which is considered insignificant. This falls under the category of the theory’s limitations, when working at low pressure [ 60 ].…”

Section: Resultsmentioning

confidence: 99%

Microporous Borocarbonitrides BxCyNz: Synthesis, Characterization, and Promises for CO2 Capture

2023

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Porous borocarbonitrides (denoted BCN) were prepared through pyrolysis of the polymer stemmed from dehydrocoupled ethane 1,2-diamineborane (BH3NH2CH2CH2NH2BH3, EDAB) in the presence of F-127. These materials contain interconnected pores in the nanometer range with a high specific surface area up to 511 m2 · g−1. Gas adsorption of CO2 demonstrated an interesting uptake (3.23 mmol · g−1 at 0 °C), a high CO2/N2 selectivity as well as a significant recyclability after several adsorption–desorption cycles. For comparison’s sake, a synthesized non-porous BCN as well as a commercial BN sample were studied to investigate the role of porosity and carbon doping factors in CO2 capture. The present work thus tends to demonstrate that the two-step synthesis of microporous BCN adsorbent materials from EDAB using a bottom-up approach (dehydrocoupling followed by pyrolysis at 1100 °C) is relatively simple and interesting.

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Section: Resultsmentioning

confidence: 99%

Microporous Borocarbonitrides BxCyNz: Synthesis, Characterization, and Promises for CO2 Capture

2023

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“…Several studies for contactor and/or process modeling of these amine-appended MOFs for CO 2 capture exist in the current literature, ,,− but the authors of this paper and Habib et al present the only models currently available for process modeling using TA-MOF343. However, Habib et al .…”

Section: Introductionmentioning

confidence: 99%

“…4,10−15 Isotherm models for two-step amine-appended MOFs are scarce in the literature. Ga et al 16 present a multistep model that uses rectified constant units to apply traditional isotherm models to subregions in the pressure range of the experimental data and is applied to 2-ampd-Mg 2 (dobpdc). However, models developed for a certain amine variant may not be suitable for other variants as altering the amine can drastically alter the adsorption profiles of CO 2 .…”

Section: Introductionmentioning

confidence: 99%

“…Any parameters for these models would have to be re-estimated, and the fit to the available experimental data would have to be analyzed. The authors of this paper have recently published an isotherm model which uses the multistep model presented by Ga et al 16 to predict the adsorption equilibrium of TA-MOF343. 17 The model, with reestimated parameters, is able to predict the experimental data with reasonable accuracy.…”

Section: Introductionmentioning

confidence: 99%

“…The two-step isotherm curves exhibited by TA-MOF343 present an interesting modeling challenge because more traditional isotherm models are not capable of predicting step shapes, and the majority of isotherm models for amine-appended MOFs in the literature focus on MOFs with only a single isotherm step. ,− Isotherm models for two-step amine-appended MOFs are scarce in the literature. Ga et al present a multistep model that uses rectified constant units to apply traditional isotherm models to subregions in the pressure range of the experimental data and is applied to 2-ampd-Mg 2 (dobpdc). However, models developed for a certain amine variant may not be suitable for other variants as altering the amine can drastically alter the adsorption profiles of CO 2 .…”

Section: Introductionmentioning

confidence: 99%

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Modeling and Techno-Economic Optimization of a Tetraamine-Appended Metal–Organic Framework for NGCC-Based CO₂ Capture Using Fixed Bed Contactors

Hughes,

Yancy-Caballero,

Zamarripa-Perez

et al. 2024

Energy Fuels

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Amine-appended metal−organic frameworks (MOFs) of the class Mg 2 (dobpdc) have garnered attention recently as promising sorbents for CO 2 capture but present difficult modeling challenges, in part due to their unique step-shaped adsorption isotherms. In this work, modeling and optimization of Mg 2 (dobpdc)(3−4−3) (dobpdc 4− = 4,4′-dioxidobiphenyl-3,3′dicarboxylate; 3−4−3 = N,N′bis(3-aminopropyl)-1,4-diaminobutane) is undertaken for CO 2 capture from a natural gas combined cycle (NGCC) flue gas source. A new isotherm model is developed using a weighted Langmuir isotherm model that is extended to predict multistep isotherm shapes and is fit to experimental data of Mg 2 (dobpdc)(3−4−3). The isotherm model is used to develop a dynamic, nonisothermal fixed bed contactor model that is validated with experimental breakthrough data. A temperature swing adsorption process using fixed bed contactors is developed to capture CO 2 from an ∼600 gross megawatt NGCC power plant. Using a cost model that closely follows the quality guidelines set forth by the National Energy Technology Laboratory, techno-economic optimization is performed using the Framework for Optimization, Quantification of Uncertainty, and Surrogates to minimize the cost of the capture system and subsequently compare it with state-of-the-art amine-based solvent systems. An uncertainty analysis of how the price of the MOF will affect the overall process economics is performed along with possible improvements due to heat recovery and high-temperature regeneration. The results show that the cost of capture is only ∼30% higher than that of solvent capture systems under realistic heat recovery assumptions. This work also leads to an investigation of other fixed bed cycle types and contactor technologies as areas of future work.

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Integrated material and process evaluation of metal–organic frameworks database for energy-efficient SF6/N2 separation

Cha

Lee

et al. 2021

Chemical Engineering Journal

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New model for S-shaped isotherm data and its application to process modeling using IAST

Cited by 12 publications

References 34 publications

Microporous Borocarbonitrides BxCyNz: Synthesis, Characterization, and Promises for CO2 Capture

Microporous Borocarbonitrides BxCyNz: Synthesis, Characterization, and Promises for CO2 Capture

Modeling and Techno-Economic Optimization of a Tetraamine-Appended Metal–Organic Framework for NGCC-Based CO₂ Capture Using Fixed Bed Contactors

Integrated material and process evaluation of metal–organic frameworks database for energy-efficient SF6/N2 separation

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New model for S-shaped isotherm data and its application to process modeling using IAST

Cited by 12 publications

References 34 publications

Microporous Borocarbonitrides BxCyNz: Synthesis, Characterization, and Promises for CO2 Capture

Microporous Borocarbonitrides BxCyNz: Synthesis, Characterization, and Promises for CO2 Capture

Modeling and Techno-Economic Optimization of a Tetraamine-Appended Metal–Organic Framework for NGCC-Based CO2 Capture Using Fixed Bed Contactors

Integrated material and process evaluation of metal–organic frameworks database for energy-efficient SF6/N2 separation

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Product

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Modeling and Techno-Economic Optimization of a Tetraamine-Appended Metal–Organic Framework for NGCC-Based CO₂ Capture Using Fixed Bed Contactors