Gas separation by adsorption: technological drivers and opportunities for improvement

Pullumbi, Pluton; Brandani, Federico; Brandani, Stefano

doi:10.1016/j.coche.2019.04.008

Cited by 92 publications

(42 citation statements)

References 126 publications

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“…Since the improvements in equilibrium adsorptive selectivity and usable capacity do not necessarily translate into better process performance, we envisage the integration of process-level simulations and molecular simulations, feeding innate material properties obtained from molecular simulations into process-level (larger length scale) simulations to account for heat and mass transfer kinetics, pressure drops in columns, etc. to properly rank materials [378, 379]. However, (i) process-level modelling requires many physical properties of the material to be known, and (ii) often, process-level detriments to material performance can be corrected via engineering, e.g., poor thermal conductivity can be addressed by incorporating heat exchangers into the process.…”

Section: Orienting the Fieldmentioning

confidence: 99%

The role of molecular modelling and simulation in the discovery and deployment of metal-organic frameworks for gas storage and separation

Sturluson

Huynh

Kaija

et al. 2019

Molecular Simulation

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Metal-organic frameworks (MOFs) are highly tuneable, extended-network, crystalline, nanoporous materials with applications in gas storage, separations, and sensing. We review how molecular models and simulations of gas adsorption in MOFs have informed the discovery of performant MOFs for methane, hydrogen, and oxygen storage, xenon, carbon dioxide, and chemical warfare agent capture, and xylene enrichment. Particularly, we highlight how large, open databases of MOF crystal structures, post-processed to enable molecular simulations, are a platform for computational materials discovery. We discuss how to orient research efforts to routinise the computational discovery of MOFs for adsorption-based engineering applications.

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Section: Orienting the Fieldmentioning

confidence: 99%

The role of molecular modelling and simulation in the discovery and deployment of metal-organic frameworks for gas storage and separation

Sturluson

Huynh

Kaija

et al. 2019

Molecular Simulation

View full text Add to dashboard Cite

show abstract

“…to properly rank materials. 378,379 However, (i) process-level modeling requires many physical properties of the material to be known, and (ii) often, processlevel detriments to material performance can be corrected via engineering, e.g., poor thermal conductivity can be addressed by incorporating heat exchangers into the process.…”

Section: Multi-scale Modelingmentioning

confidence: 99%

The Role of Molecular Modeling & Simulation in the Discovery and Deployment of Metal-Organic Frameworks for Gas Storage and Separation

Sturluson¹,

Huynh²,

Kaija³

et al. 2019

Preprint

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Metal-organic frameworks (MOFs) are highly tunable, extended-network, crystalline, nanoporous materials with applications in gas storage, separations, and sensing. We review how molecular models and simulations of gas adsorption in MOFs have informed the discovery of performant MOFs for methane, hydrogen, and oxygen storage, xenon, carbon dioxide, and chemical warfare agent capture, and xylene enrichment. Particularly, we highlight how large, open databases of MOF crystal structures, post-processed to enable molecular simulations, are a platform for computational materials discovery. We discuss how to orient research efforts to routinize the computational discovery of MOFs for adsorption-based engineering applications.

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“…The number of components present in the methane drainage mixture requires a combination of processes to obtain a high concentration of methane. Pressure swing adsorption has been described in detail in many studies, mainly in the field of chemistry, often in relation to biogas quality improvement-e.g., [30][31][32]. One of the modifications of the pressure swing adsorption is the vacuum pressure swing adsorption (VPSA) method, which consists of several stages: filling the sorption column with an methane-air mixture, adsorption of components, washing out the non-absorbed elements with an enriched product, two-stage, low pressure desorption of methane.…”

Section: Purifying Mine Gasmentioning

confidence: 99%

Tests to Ensure the Minimum Methane Concentration for Gas Engines to Limit Atmospheric Emissions

et al. 2019

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During the extraction of hard coal in Polish conditions, methane is emitted, which is referred to as ‘mine gas’. As a result of the desorption of methane, a greenhouse gas is released from coal seams. In order to reduce atmospheric emissions, methane from coal seams is captured by a methane drainage system. On the other hand, methane, which has been separated into underground mining excavations, is discharged into the atmosphere with a stream of ventilation air. For many years, Polish hard coal mines have been capturing methane to ensure the safety of the crew and the continuity of mining operations. As a greenhouse gas, methane has a significant potential, as it is more effective at absorbing and re-emitting radiation than carbon dioxide. The increase in the amount of methane in the atmosphere is a significant factor influencing global warming, however, it is not as strong as the increase in carbon dioxide. Therefore, in Polish mines, the methane–air mixture captured in the methane drainage system is not emitted to the atmosphere, but burned as fuel in systems, including cogeneration systems, to generate electricity, heat and cold. However, in order for such use to be possible, the methane–air mixture must meet appropriate quality and quantity requirements. The article presents an analysis of changes in selected parameters of the captured methane–air mixture from one of the hard coal mines in the Upper Silesian Coal Basin in Poland. The paper analyses the changes in concentration and size of the captured methane stream through the methane capturing system. The gas captured by the methane drainage system, as an energy source, can be used in cogeneration, when the methane concentration is greater than 40%. Considering the variability of CH4 concentration in the captured mixture, it was also indicated which pure methane stream must be added to the gas mixture in order for this gas to be used as a fuel for gas engines. The balance of power of produced electric energy in gas engines is presented. Possible solutions ensuring constant concentration of the captured methane–air mixture are also presented.

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Gas separation by adsorption: technological drivers and opportunities for improvement

Cited by 92 publications

References 126 publications

The role of molecular modelling and simulation in the discovery and deployment of metal-organic frameworks for gas storage and separation

The role of molecular modelling and simulation in the discovery and deployment of metal-organic frameworks for gas storage and separation

The Role of Molecular Modeling & Simulation in the Discovery and Deployment of Metal-Organic Frameworks for Gas Storage and Separation

Tests to Ensure the Minimum Methane Concentration for Gas Engines to Limit Atmospheric Emissions

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