Modelling and Simulation of Pressure Swing Adsorption (PSA) Processes for post-combustion Carbon Dioxide (CO2) capture from flue gas

Nikolaidis, George N.; Kikkinides, Eustathios S.; Georgiadis, Michael C.

doi:10.1016/b978-0-444-63578-5.50043-8

Cited by 12 publications

(6 citation statements)

References 4 publications

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“…To the best of our knowledge, there are only a limited number of papers with multicomponent adsorption isotherms on MOFs and, of these, only a smaller subset examines CO 2 co-adsorption with H 2 O. , However, the co-adsorption of CO 2 and water on novel adsorbent materials is particularly relevant for applications such as flue gas separations, methane purification, direct air capture, and closed-cabin spacecraft air revitalization. − ,− …”

Section: Introductionmentioning

confidence: 99%

Water Bridges Substitute for Defects in Amine-Functionalized UiO-66, Boosting CO₂ Adsorption

et al. 2021

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The binary adsorption of CO2 and water on an amine-functionalized UiO-66 metal–organic framework (MOF) was studied experimentally and computationally. Grand canonical Monte Carlo simulations were used to investigate three additional UiO-66 MOFs with different functionalized linkers. Each MOF was studied in a defect-free form as well as two additional forms with precise linker defects. Binary adsorption isotherms are presented for CO2 at specific water loadings. While water loading in defect-free MOFs reduces the CO2 uptake, the defects slightly boost the CO2 uptake at low water loadings. It was found that water bridges form between the metal oxide cores, replacing the missing linkers. Effectively, this creates smaller pores that are more welcoming of CO2 adsorption. Experimental measurement of the binary isotherms for UiO-66-NH2 shows a behavior that is consistent with this enhancement.

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Section: Introductionmentioning

confidence: 99%

Water Bridges Substitute for Defects in Amine-Functionalized UiO-66, Boosting CO₂ Adsorption

et al. 2021

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“…Moreover, experimental data are seldom available, which is especially the case for a grassroots PSA cycle design. Other studies considered linear − or exponential ,− pressure changes during the CnD step. Although these seem reasonable, it is not clear how well these functional approximations represent the actual relationship between the pressure and flow rate at the exit of the bed, especially for a VSA cycle where a vacuum pump is necessarily used.…”

Section: Introductionmentioning

confidence: 99%

Importance of Incorporating a Vacuum Pump Performance Curve in Dynamic Adsorption Process Simulation

Jiang

Ebner

Ritter

2019

Ind. Eng. Chem. Res.

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The importance of incorporating a vacuum pump performance curve into a mathematical model that describes the regeneration steps in a vacuum swing adsorption (VSA) cycle was assessed. This was accomplished by evaluating the relationship between the pressure and flow rate at the exit of a 13X zeolite bed, initially and uniformly saturated with 70 vol % CO2 in N2 at 333.15 K and 1 atm, which then underwent only countercurrent depressurization and light reflux (LR) steps, that is, the regeneration steps in a VSA cycle. Overall, this study revealed that it is imperative to use a realistic vacuum pump model in cyclic adsorption process simulation, especially for estimating the ideal isentropic energy consumed during the regeneration steps in a VSA cycle, and it revealed the possible inaccurate performance predictions that might result when using a valve equation alone to describe these steps. The study on the effect of valve size (c v) without the vacuum pump present to mimic the behavior of the vacuum pump performance curve showed that ideal isentropic energies from the valve equation can be overestimated significantly, in this case ranging from 1 to 6 kJ/mol CO2 removed. The study on the effect of LR flow rate only with the valve or only with the vacuum pump present showed marked differences in performance when using a valve equation to mimic a vacuum pump performance curve during the LR step. As secondary outcomes, the study on the effect of bed size when operating with a Pfeiffer ACP 40 vacuum pump alone showed that it was easier for it to regenerate beds of a smaller size; it showed a power consumption benefit during depressurization, a feature of VSA processes when the vacuum pump is not restricted by a valve; and it showed how to determine an approximate bed size. The study on the effect of valve size (c v) when placed before the suction side of the vacuum pump showed that a valve should never be placed there to avoid choking of the vacuum pump and expending more energy; it showed that if a valve is required for flow rate control, then its c v should be chosen carefully; and it showed how to determine an approximate valve size.

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“…PSA processes have been optimized in gPROMS for the maximization of CO 2 product purity and recovery, with the number of beds, process configuration, feed pressure, particle diameter, length to diameter ratio, and feed flow rate as the decision variables. An example of such studies is provided by Nikolaidis et al The same approach has been also used in an earlier study by Nikolić et al for H 2 recovery from steam methane reformer off-gas. However, it should be noted that these studies have not reported any Pareto fronts.…”

Section: Multiscale Screening Workflowmentioning

confidence: 99%

Performance-Based Screening of Porous Materials for Carbon Capture

et al. 2021

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Computational screening methods have changed the way new materials and processes are discovered and designed. For adsorption-based gas separations and carbon capture, recent efforts have been directed toward the development of multiscale and performance-based screening workflows where we can go from the atomistic structure of an adsorbent to its equilibrium and transport properties at different scales, and eventually to its separation performance at the process level. The objective of this work is to review the current status of this new approach, discuss its potential and impact on the field of materials screening, and highlight the challenges that limit its application. We compile and introduce all the elements required for the development, implementation, and operation of multiscale workflows, hence providing a useful practical guide and a comprehensive source of reference to the scientific communities who work in this area. Our review includes information about available materials databases, state-of-the-art molecular simulation and process modeling tools, and a complete catalogue of data and parameters that are required at each stage of the multiscale screening. We thoroughly discuss the challenges associated with data availability, consistency of the models, and reproducibility of the data and, finally, propose new directions for the future of the field.

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Modelling and Simulation of Pressure Swing Adsorption (PSA) Processes for post-combustion Carbon Dioxide (CO2) capture from flue gas

Cited by 12 publications

References 4 publications

Water Bridges Substitute for Defects in Amine-Functionalized UiO-66, Boosting CO₂ Adsorption

Water Bridges Substitute for Defects in Amine-Functionalized UiO-66, Boosting CO₂ Adsorption

Importance of Incorporating a Vacuum Pump Performance Curve in Dynamic Adsorption Process Simulation

Performance-Based Screening of Porous Materials for Carbon Capture

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Modelling and Simulation of Pressure Swing Adsorption (PSA) Processes for post-combustion Carbon Dioxide (CO2) capture from flue gas

Cited by 12 publications

References 4 publications

Water Bridges Substitute for Defects in Amine-Functionalized UiO-66, Boosting CO2 Adsorption

Water Bridges Substitute for Defects in Amine-Functionalized UiO-66, Boosting CO2 Adsorption

Importance of Incorporating a Vacuum Pump Performance Curve in Dynamic Adsorption Process Simulation

Performance-Based Screening of Porous Materials for Carbon Capture

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Product

Resources

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Water Bridges Substitute for Defects in Amine-Functionalized UiO-66, Boosting CO₂ Adsorption

Water Bridges Substitute for Defects in Amine-Functionalized UiO-66, Boosting CO₂ Adsorption