Predicting supersaturation by rate-based simulations of reactive absorption

Imle, Michael; Harbou, Erik von; Brachert, L.; Schaber, Karlheinz; Hasse, Hans

doi:10.1016/j.ces.2014.07.031

Cited by 9 publications

(12 citation statements)

References 27 publications

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“…Anyway, considering the magnitude of the calculated ratios, they show clearly that the amine losses are lower in the case of BuTAD30 compared to the benchmark MEA30. It is only mentioned here that recent work indicates that amine losses do not mainly depend on the amine partial pressure above the solution in equilibrium but rather result from aerosol formation in the supersaturated vapor.…”

Section: Resultsmentioning

confidence: 93%

Thermodynamic Study of a Complex System for Carbon Capture: Butyltriacetonediamine + Water + Carbon Dioxide

et al. 2016

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Different thermodynamic properties of aqueous solutions of butyltriacetonediamine (BuTAD), unloaded and loaded with carbon dioxide, are studied experimentally. For unloaded mixtures of BuTAD and water, protonation equilibrium constants between 283 and 333 K and liquid–liquid equilibria between 313 and 353 K, including the lower critical point, are determined at atmospheric pressure. Furthermore, the solubility of carbon dioxide in aqueous solutions of BuTAD between 313 and 393 K is determined at low loadings with an analytic method based on headspace gas chromatography and at high loadings with a synthetic method using a high pressure view cell. In the loaded system, solid precipitation, liquid–liquid phase split, and the presence of metastable states are observed in certain ranges. The data is interesting for assessing the aqueous solution of BuTAD as solvent for carbon capture. A short-cut method is used for comparing the new solvent with an aqueous solution of monoethanolamine (MEA) with respect to the energy requirement of an absorption/desorption process for CO2 scrubbing. Furthermore, a new and simple gas chromatographic method for determining the loading with carbon dioxide of aqueous solutions of amines is described.

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Section: Resultsmentioning

confidence: 93%

Thermodynamic Study of a Complex System for Carbon Capture: Butyltriacetonediamine + Water + Carbon Dioxide

et al. 2016

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“…However, such simulation models still need to be improved to predict the nucleation rate of PM, which cannot be predicted using molecular mass transfer approach available in commercial simulators. The mass transfer correlations implemented in rate-based models are experimentally obtained under molecular movement conditions, which are typically not under supersaturated conditions . On the other hand, the nucleation occurs when a cluster moves out of the gas phase, and hence, we are dealing with cluster transport and not the movements of individual molecules.…”

Section: Introductionmentioning

confidence: 99%

“…Availability of experimental data about the structure of PM, as discussed above, prompts development of a simulation tool to understand the key parameters impacting the supersaturation of the gas phase in PCCC. Few attempts were made to set up a simulation tool using Aspen Plus to predict supersaturation of gas streams in PCCC columns in the absence of the particulate phase 23 and in the presence of combustion generated PM in the flue gas. 24 Khakharia and his colleagues 24 made an effort to model PM and their impact on the system in a PCCC column using Aspen Plus.…”

Section: ■ Introductionmentioning

confidence: 99%

“…The mass transfer correlations implemented in rate-based models are experimentally obtained under molecular movement conditions, which are typically not under supersaturated conditions. 23 On the other hand, the nucleation occurs when a cluster moves out of the gas phase, and hence, we are dealing with cluster transport and not the movements of individual molecules. Therefore, it is critical to investigate the system behavior during the nucleation process to revise the existing models with new information obtained during the nucleation.…”

Section: ■ Introductionmentioning

confidence: 99%

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Particulate Matter Formation in Post-combustion CO₂ Capture Columns: Insights from Molecular Dynamics Simulations

et al. 2018

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The recent socio-political and climate changes have sparked tremendous interest in developing effective CO2 capture processes. Conventional post-combustion CO2 capture (PCCC) processes employ aqueous monoethanolamine (MEA) as a solvent; however, one of the major problems in the PCCC columns is the loss of a significant amount of the solvent in the form of particulate matter (PM). In spite of its importance, the formation of PM in a PCCC column has been overlooked, until recently. We herein analyze the process of the PM formation at a molecular level by underlining interactions between the participating components. Molecular dynamics (MD) simulations were performed on different systems consisting of CO2 and MEA, and also in the presence of other components and conditions that are typically present in a PCCC column. The simulation revealed the evolution of molecular clusters, which are in a separate phase than the gas present around, comprising all the gaseous MEA, SO2, and most of the CO2 and water vapor. We found the nucleation rate of the formed PM to be in the order of 1030 cm–3 s–1 for the studied systems. The presence of water vapor enhanced the growth of the clusters, although the structure remained largely unchanged. On the other hand, although SO2 was all absorbed in the cluster, it did not alter the growth rate or the structure of the formed cluster. Interestingly, the results also showed formation of large molecular clusters even at a low degree of supersaturation because of strong CO2–water interactions. Taken together, the results are the first of the efforts to understand PM formation in a typical PCCC column based on molecular simulations, and the findings led to certain practical suggestions to reduce PM formation.

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“…As a result, this process considerably adds to the amine loss. 22,24,25 Various gas absorption experiments have been reported at the laboratory and pilot scales on the effects of several parameters on amine emissions. These studies showed that the amine emissions are increased by increasing the primary particle or droplet concentrations.…”

Section: ■ Introductionmentioning

confidence: 99%

On Solvent Losses in Amine Absorption Columns

Yazdipour

Torkmahalleh

Kamyabi

et al. 2022

ACS Sustainable Chem. Eng.

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The current work was dedicated to developing a novel model based on the mass transfer theory in combination with classical nucleation theory in order to predict the amount of solvent loss in the amine absorption columns. The work was adopted to consider the physical mechanisms leading to amine loss, including mass transfer, aerosol formation, and evaporation of the amine. Aspen Plus simulator and MATLAB software were integrated to make such simulations possible through a round−trip interaction. The model predictions for the temperature and concentration of different components were compared with the literature experimental data, and a fair agreement was seen. Then, the effects of some parameters such as the inlet stream temperature, particle concentration, and diameter on the amine loss were investigated. The results of this study may help engineers and practitioners properly design the amine absorption columns to reduce amine consumption.

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Predicting supersaturation by rate-based simulations of reactive absorption

Cited by 9 publications

References 27 publications

Thermodynamic Study of a Complex System for Carbon Capture: Butyltriacetonediamine + Water + Carbon Dioxide

Thermodynamic Study of a Complex System for Carbon Capture: Butyltriacetonediamine + Water + Carbon Dioxide

Particulate Matter Formation in Post-combustion CO₂ Capture Columns: Insights from Molecular Dynamics Simulations

On Solvent Losses in Amine Absorption Columns

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Predicting supersaturation by rate-based simulations of reactive absorption

Cited by 9 publications

References 27 publications

Thermodynamic Study of a Complex System for Carbon Capture: Butyltriacetonediamine + Water + Carbon Dioxide

Thermodynamic Study of a Complex System for Carbon Capture: Butyltriacetonediamine + Water + Carbon Dioxide

Particulate Matter Formation in Post-combustion CO2 Capture Columns: Insights from Molecular Dynamics Simulations

On Solvent Losses in Amine Absorption Columns

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Product

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Particulate Matter Formation in Post-combustion CO₂ Capture Columns: Insights from Molecular Dynamics Simulations