Dynamic Monte Carlo reactor modeling of calcium looping with sorbent purge and utilization decay

Kim, Jun Young; Li, Zezhong John; Ellis, Naoko; Lim, C. Jim; Grace, John R.

doi:10.1016/j.cej.2022.134954

Cited by 9 publications

(3 citation statements)

References 45 publications

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“…The commonly used methodologies for the coupling of macro-scale flow and microkinetics across a range of scales mainly include the following two aspects: (1) coupling the chemical reactions on the surface of pellets with the fluid flow via boundary conditions or source terms based on the assumed uniform distribution of adsorbates and catalytic sites over a computational cell (mean-field approximation); , and (2) coupling the CFD with the computationally expensive dynamic Monte Carlo (DMC) method, which is outside the scope of this paper. In this paper, the gas–solid reactions occurring at the interface between the solid product layer and the unreacted core at the particle scale were coupled via source terms with the transport behaviors at the pore scale.…”

Section: Introductionmentioning

confidence: 99%

Cross-Scale Transfer and Reaction Coupling during CO₂ Capture: A Novel DEM-PNM-Based Pore-to-Reactor-Scale Model

Li,

Shen,

Wang

et al. 2024

Ind. Eng. Chem. Res.

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The mesoscale packing structure and its coupling with the gas flow and heterogeneous reaction kinetics are key for CO2 capture using CaO-based sorbents. A series of packing structures were constructed based on the discrete-element method (DEM), and the accuracy was verified by electronic computer X-ray tomography (CT). It was found that the random particle filling structure based on the DEM can accurately reflect the coordination number and connectivity between pores. Further, a two-dimensional pore network model (PNM) including the effects of packing structure evolution and diffusion–reaction kinetics was developed to study the multiscale coupling among gas flow, energy transport, and carbonation reactions in packed-bed reactors. The calculated results were validated by comparison with experimental data from thermogravimetric analyzer (TGA) tests during the CO2 capture process. The short-circuit flow of the reactive gas caused by the inhomogeneous packing structure of the binary composite packing bed was not linearly correlated with the mass percentage of the binary particles. The differences in the CO2 capture efficiency and sorbent utilization induced by the packing structure characteristics were demonstrated numerically to decrease gradually with the Peclet number at an inlet velocity of 0.8 m/s. Moreover, a dimensionless Thiele modulus was introduced to assess the effect of internal diffusion. This model and the obtained results can be used for the optimization and design of packed-bed reactors with gas–solid uncatalyzed reactions.

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Section: Introductionmentioning

confidence: 99%

Cross-Scale Transfer and Reaction Coupling during CO₂ Capture: A Novel DEM-PNM-Based Pore-to-Reactor-Scale Model

Li,

Shen,

Wang

et al. 2024

Ind. Eng. Chem. Res.

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“…Coupling CFD with the discrete element method (DEM) for the CFD-DEM is a good way to simulate this AOR, while the computational cost is high. [28,32,[45][46][47][48][49] Here, computational particle fluid dynamics (CPFD) is another tool to accomplish these simulations with relatively low computational cost. [10,50] Like in the DEM, the fluid is calculated by the Eulerian method while the particles are calculated by the Lagrangian method.…”

Section: Introductionmentioning

confidence: 99%

CPFD simulation on angle of repose with hopper geometries and particle properties

et al. 2022

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The dynamic angle of repose was simulated by computational particle fluid dynamics (CPFD) when particles were continuously falling. CPFD simulation variables were fitted by comparing the angle of repose with the experimental data and P s (particle normal stress) variance. Using a fitted simulation, the effect of hopper height (H h ) and hopper inlet diameter (D in ) on the angle of repose was investigated. As H h increased, the angle of repose decreased up to the height at which the particle velocity reached terminal velocity. Also, as D in /D hopper decreased, the descending area of the particle was increased, following an increase in the angle of repose from 11 to 53 . The design of a hopper based on the obtained results shows that the particle discharge rate of the hopper can be increased by about 2.5 times.

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“…There is a growing interest in the development of a chemical looping process to reduce the cost of hydrogen production with controlled carbon emission. [6,12,13] The chemical looping process features the concept of dividing the reaction into sub-reactions using a metal oxide oxygen carrier (OC). To date, there are several chemical looping-based research approaches directed toward improving efficiency for generating hydrogen with CO 2 capture.…”

Section: Introductionmentioning

confidence: 99%

Thermodynamic modelling of hydrogen production in sorbent‐enhanced biochar‐direct chemical looping process

et al. 2022

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Hydrogen (H2) has been widely considered the clean energy carrier of choice for emerging renewable energy generation technologies. However, H2 is a secondary fuel mainly derived from natural gas. Over the past decades, research on developing H2 production technology that reduces carbon emissions has gained momentum due to increasing atmospheric levels of carbon dioxide (CO2). This study proposed a new sorption‐enhanced (SE) and biochar‐direct (BD) integrated chemical looping system for hydrogen production from biomass gasification, using iron oxide as an oxygen carrier, calcium oxide (CaO) as a CO2 adsorbent, and biochar as a reducing agent. In this study, a thermodynamic model with the proposed sorbent‐enhanced biochar‐direct (SE‐BD) chemical looping hydrogen production (CLHP) process has been developed using an Aspen Plus simulator. The effect of important process parameters, including the reactor temperature, the syngas composition, and the molar feeding ratios of iron oxide/syngas, biochar/syngas, and CaO/syngas on the performance in terms of product gas composition, iron oxide conversion, H2 yield, H2 purity, and reactor heat demand has been evaluated. The simulation results show that the addition of biochar significantly enhances the overall hydrogen yield compared to the conventional CLHP process; whereas the addition of CaO‐sorbent was found to significantly improve the H2 purity. Moreover, the exothermic lime carbonation further reduced the thermal requirements of the process. In addition, this thermodynamic simulation demonstrates that the sorbent‐enhanced biochar‐direct chemical looping hydrogen production (SE‐BD‐CLHP) process can achieve a wide operating window for complete iron oxide (Fe3O4) reduction by adjusting the CaO and biochar feeding ratio.

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Dynamic Monte Carlo reactor modeling of calcium looping with sorbent purge and utilization decay

Cited by 9 publications

References 45 publications

Cross-Scale Transfer and Reaction Coupling during CO₂ Capture: A Novel DEM-PNM-Based Pore-to-Reactor-Scale Model

Cross-Scale Transfer and Reaction Coupling during CO₂ Capture: A Novel DEM-PNM-Based Pore-to-Reactor-Scale Model

CPFD simulation on angle of repose with hopper geometries and particle properties

Thermodynamic modelling of hydrogen production in sorbent‐enhanced biochar‐direct chemical looping process

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Dynamic Monte Carlo reactor modeling of calcium looping with sorbent purge and utilization decay

Cited by 9 publications

References 45 publications

Cross-Scale Transfer and Reaction Coupling during CO2 Capture: A Novel DEM-PNM-Based Pore-to-Reactor-Scale Model

Cross-Scale Transfer and Reaction Coupling during CO2 Capture: A Novel DEM-PNM-Based Pore-to-Reactor-Scale Model

CPFD simulation on angle of repose with hopper geometries and particle properties

Thermodynamic modelling of hydrogen production in sorbent‐enhanced biochar‐direct chemical looping process

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Product

Resources

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Cross-Scale Transfer and Reaction Coupling during CO₂ Capture: A Novel DEM-PNM-Based Pore-to-Reactor-Scale Model

Cross-Scale Transfer and Reaction Coupling during CO₂ Capture: A Novel DEM-PNM-Based Pore-to-Reactor-Scale Model