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Citation: . Theoretical calculation of water effect on power plant flue gas adsorption by goaf coal[J]. Journal of Fuel Chemistry and Technology, ;2017, 45(9): 1035-1042. shu

Theoretical calculation of water effect on power plant flue gas adsorption by goaf coal

Received Date: 24 April 2017
Revised Date: 26 June 2017

Fund Project: National Natural Science Foundation of China 51174108The project was supported by the National Natural Science Foundation of China (51174108)

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To investigate the effect of water content in flue gas and moisture in coal on the greenhouse gas CO₂ storage and coal spontaneous combustion when injecting power plant flue gas into goaf, the dry and wet coal structural models were established. The adsorption behavior of flue gas mixtures of CO₂/O₂/N₂/H₂O with different water contents by dry coal and wet coal with various moisture contents was simulated using Grand Canonical Monte Carlo method. The result shows that the competitive adsorption ability and capacity of CO₂ in flue gas are the strongest, while the physical adsorption amount of O₂ is the least. The H₂O content in flue gas has little effect on the adsorption amount of CO₂, N₂ and O₂. So the power plant flue gas can be directly injected into the goaf without drying. As the water content in the coal increases, the pore space is occupied by water, the Van der Waals force decreases, and the hydrogen bonding between H₂O-H₂O increases to provide additional adsorption sites. However, because the isosteric heat of H₂O increases and the adsorption sites move toward a lower interaction region where the adsorption is stronger, a large amounts of water is adsorbed to form water clusters and compete the adsorption sites and space with CO₂, O₂, N₂, leading to a decrease in gas adsorption amount by more than 50%. Therefore, the water content in goaf coal should be fully taken into account when the flue gas is injected.
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Figure 1. Density and energy changes of coal during annealing process

Figure 2. Wet coal structure models with different moisture content

Figure 3. Comparison of adsorption capacity between pure water and water in flue gas on dry coal

■: 298.15K pure H₂O; ◆: 298.15K H₂O in flue gas; ●: 303.15K pure H₂O; □: 303.15K H₂O in flue gas; ▲: 313.15K pure H₂O; ○: 313.15K H₂O in flue gas; ▼: 318.15K pure H₂O; ◇: 318.15K H₂O in flue gas

Figure 4. Adsorption amount of flue gas components on dry coal

(a): □: 298.15K CO₂; △: 313.15K CO₂; ○: 303.15K CO₂; ∇: 318.15K CO₂; ■: 298.15K N₂; ▲: 313.15K N₂; ●: 303.15K N₂; ▼: 318.15K N₂
(b): ◀: 298.15K O₂; ◁: 298.15K H₂O; ▷: 303.15K O₂; ▷: 303.15K H₂O; ◆: 313.15K O₂; ◇: 313.15K H₂O; ★: 318.15K O₂; ☆: 318.15K H₂O

Figure 5. Adsorption selectivity of flue gas components on dry coal

□: 298.15K CO₂/N₂; ○: 303.15K CO₂/N₂; △: 313.15K CO₂/N₂; ∇: 318.15K CO₂/N₂; : 298.15K CO₂/O₂; : 303.15K CO₂/O₂; : 313.15K CO₂/O₂; : 318.15K CO₂/O₂; ■: 298.15K CO₂/H₂O; ●: 303.15K CO₂/H₂O; ▲: 313.15K CO₂/H₂O; ▼: 318.15K CO₂/H₂O

Figure 6. Adsorption amount of flue gas components on wet coal with different moisture

■: dry coal; ●: coal with 1.0% H₂O; ▲: coal with 2.9% H₂O; ▼: coal with 4.8% H₂O; ◀: coal with 6.5% H₂O; ▶: coal with 8.3% H₂O

Figure 7. Adsorption amount and isosteric heat of flue gas components on coal with different moisture

: H₂O; : CO₂; : N₂; : O₂

Figure 8. Energy variety of flue gas in various moisture of wet coal(CO₂/O₂/N₂/H₂O=15/5/77/3)

: van der waals energy; : electrostatic energy; : interaction energy; : intramolecular energy

Figure 9. Probability density distribution of flue gas in various moisture of wet coal

(a) moisture 1.0%; (b) moisture 2.9%; (c) moisture 4.8%; (d) moisture 8.3%

Figure 10. Energy distribution of H₂O and CO₂ adsorbed in different moisture coal(CO₂/O₂/N₂/H₂O=15/5/77/3)

■: H₂O in 1.0% moisture coal; ●: H₂O in 2.9% moisture coal; ▲: H₂O in 4.8% moisture coal; ▼: H₂O in 8.3% moisture coal; □: CO₂ in 1.0% moisture coal; ○: CO₂ in 2.9% moisture coal; △: CO₂ in 4.8% moisture coal; ∇: CO₂ in 8.3% moisture coal