Experimental validation of multi-objective optimization techniques for design of vacuum swing adsorption processes

Perez, Libardo Estupiñan; Sarkar, Partha; Rajendran, Arvind

doi:10.1016/j.seppur.2019.05.039

Cited by 38 publications

(21 citation statements)

References 33 publications

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“…Unfortunately, it was not possible in this study to carry out any measurement to verify total energy consumption of the process against experimental data. 120 A pilot plant study conducted by Krishnamurthy et al 119 for CO 2 capture using the same 4-step processes with zeolite 13X reported significant discrepancies between theoretical and experimental values of energy consumptions, while their analyses show overall quantitative agreement for purity and recovery and somewhat modest agreement for productivity data ( Figure 36 ). 119 …”

Section: Challenges Of Multiscale Materials Screening: Accuracy Data Availability and Reproducibilitymentioning

confidence: 95%

“…In this study, it was shown that purity–recovery Pareto fronts of CO 2 as predicted by process modeling of the 4-step VSA-LPP cycle reasonably agree with the experimental results. 120 These promising observations attracted more attention to the newly proposed process-based materials screening approach and its combination with molecular simulation techniques. Several recent studies that have adopted this new materials screening approach are discussed below.…”

Section: Computational Screening Of Porous Materials: a Historical Perspectivementioning

confidence: 99%

“…For example, adsorption isotherms generated using GCMC simulation are routinely compared against equilibrium adsorption data obtained from experiments to ensure the accuracy of the predictions. At the process level, validation tests are conventionally carried out by reproducing column breakthrough curves, or temperature, pressure, and concentration profiles from experiments, 119 , 120 , 361 , 476 , 477 an example of which is illustrated in Figure 34 for a basic 4-step VSA cycle.…”

Section: Challenges Of Multiscale Materials Screening: Accuracy Data Availability and Reproducibilitymentioning

confidence: 99%

Section: Challenges Of Multiscale Materials Screening: Accuracy Data Availability and Reproducibilitymentioning

confidence: 99%

“…The shaded region around the Pareto front denotes the 1.8% confidence region arising due to a 10% uncertainty of selected model inputs. Reprinted with permission from Estupiñan Perez et al 120 Copyright 2019 Elsevier.…”

Section: Challenges Of Multiscale Materials Screening: Accuracy Data Availability and Reproducibilitymentioning

confidence: 99%

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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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Section: Challenges Of Multiscale Materials Screening: Accuracy Data Availability and Reproducibilitymentioning

confidence: 95%

Section: Computational Screening Of Porous Materials: a Historical Perspectivementioning

confidence: 99%

Section: Challenges Of Multiscale Materials Screening: Accuracy Data Availability and Reproducibilitymentioning

confidence: 99%

Section: Challenges Of Multiscale Materials Screening: Accuracy Data Availability and Reproducibilitymentioning

confidence: 99%

Section: Challenges Of Multiscale Materials Screening: Accuracy Data Availability and Reproducibilitymentioning

confidence: 99%

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Performance-Based Screening of Porous Materials for Carbon Capture

et al. 2021

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An Upper Bound Visualization of Design Trade‐Offs in Adsorbent Materials for Gas Separations: CO₂, N₂, CH₄, H₂, O₂, Xe, Kr, and Ar Adsorbents

et al. 2023

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The last 20 years have seen many publications investigating porous solids for gas adsorption and separation. The abundance of adsorbent materials (this work identifies 1608 materials for CO 2 /N 2 separation alone) provides a challenge to obtaining a comprehensive view of the field, identifying leading design strategies, and selecting materials for process modeling. In 2021, the empirical bound visualization technique was applied, analogous to the Robeson upper bound from membrane science, to alkane/alkene adsorbents. These bound visualizations reveal that adsorbent materials are limited by design trade-offs between capacity, selectivity, and heat of adsorption. The current work applies the bound visualization to adsorbents for a wider range of gas pairs, including CO 2 , N 2 , CH 4 , H 2 , Xe, O 2 , and Kr. How this visual tool can identify leading materials and place new material discoveries in the context of the wider field is presented. The most promising current strategies for breaking design trade-offs are discussed, along with reproducibility of published adsorption literature, and the limitations of bound visualizations. It is hoped that this work inspires new materials that push the bounds of traditional trade-offs while also considering practical aspects critical to the use of materials on an industrial scale such as cost, stability, and sustainability.

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Optimization of pressure‐vacuum swing adsorption processes for nitrogen rejection from natural gas streams using a nitrogen selective metal organic framework

2022

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A vanadium(II/III) metal-organic framework (MOF), V 2 Cl 2.8 (btdd), that is selective to N 2 over CH 4 was recently discovered. Process optimizations were performed to determine the performance of this MOF to reach the pipeline transport purity of 96 mol% CH 4 . Two cycles were considered: the basic threestep cycle and the Skarstrom cycle. First, the three-step cycle was considered with a wide range of operating conditions. Three inlet compositions (55/45, 80/20, and 92/8 mol% CH 4 /N 2 ), three process temperatures (30, 40, and 50 C) and a range of adsorption pressures (100-500 kPa) were considered. A detailed process model in tandem with machine learning-aided optimization was employed to determine the optimal set of operating conditions. The three-step cycle was unable to meet the 96 mol% CH 4 purity requirement in most cases studied. However, the Skarstrom cycle was able to meet the 96 mol% CH 4 purity requirement in all cases studied. The maximum recovery, at a purity of 96 mol%, was at 84.2% for the Skarstrom cycle with a methane feed composition of 80 mol% at 50 C and an adsorption pressure of 100 kPa. For the Skarstrom cycle, at a feed temperature of 50 C, an adsorption pressure of 100 kPa and a feed methane composition of 92 mol%, the productivity could be as high as 21.18 tonnes per day CH 4 m À3 at a recovery of 73%. The achievable recovery-productivity values were comparable to a carbon molecular sieve process reported in the literature at similar operating conditions.

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Experimental validation of multi-objective optimization techniques for design of vacuum swing adsorption processes

Cited by 38 publications

References 33 publications

Performance-Based Screening of Porous Materials for Carbon Capture

Performance-Based Screening of Porous Materials for Carbon Capture

An Upper Bound Visualization of Design Trade‐Offs in Adsorbent Materials for Gas Separations: CO₂, N₂, CH₄, H₂, O₂, Xe, Kr, and Ar Adsorbents

Optimization of pressure‐vacuum swing adsorption processes for nitrogen rejection from natural gas streams using a nitrogen selective metal organic framework

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Experimental validation of multi-objective optimization techniques for design of vacuum swing adsorption processes

Cited by 38 publications

References 33 publications

Performance-Based Screening of Porous Materials for Carbon Capture

Performance-Based Screening of Porous Materials for Carbon Capture

An Upper Bound Visualization of Design Trade‐Offs in Adsorbent Materials for Gas Separations: CO2, N2, CH4, H2, O2, Xe, Kr, and Ar Adsorbents

Optimization of pressure‐vacuum swing adsorption processes for nitrogen rejection from natural gas streams using a nitrogen selective metal organic framework

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An Upper Bound Visualization of Design Trade‐Offs in Adsorbent Materials for Gas Separations: CO₂, N₂, CH₄, H₂, O₂, Xe, Kr, and Ar Adsorbents