Effect of Pressure and Temperature on CO<sub>2</sub>/CH<sub>4</sub> Competitive Adsorption on Kaolinite by Monte Carlo Simulations
The adsorption of CO<sub>2</sub> and CO<sub>2</sub>/CH<sub>4</sub> mixtures on kaolinite was calculated by grand canonical Monte Carlo (GCMC) simulations with different temperatures (283.15, 293.15, and 313.15 K) up to 40 MPa. The simulation results show that the...
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| author | Guanxian Kang Bin Zhang Tianhe Kang Junqing Guo Guofei Zhao |
| author_facet | Guanxian Kang Bin Zhang Tianhe Kang Junqing Guo Guofei Zhao |
| author_sort | Guanxian Kang |
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| description | The adsorption of CO<sub>2</sub> and CO<sub>2</sub>/CH<sub>4</sub> mixtures on kaolinite was calculated by grand canonical Monte Carlo (GCMC) simulations with different temperatures (283.15, 293.15, and 313.15 K) up to 40 MPa. The simulation results show that the adsorption amount of CO<sub>2</sub> followed the Langmuir model and decreased with an increasing temperature. The excess adsorption of CO<sub>2</sub> increased with an increasing pressure until the pressure reached 3 MPa and then decreased at different temperatures. The <inline-formula> <math display="inline"> <semantics> <mrow> <msub> <mi>S</mi> <mrow> <mi>C</mi> <msub> <mi>O</mi> <mn>2</mn> </msub> <mo>/</mo> <mi>C</mi> <msub> <mi>H</mi> <mn>4</mn> </msub> </mrow> </msub> </mrow> </semantics> </math> </inline-formula> decreased logarithmically with increasing pressure, and the <inline-formula> <math display="inline"> <semantics> <mrow> <msub> <mi>S</mi> <mrow> <mi>C</mi> <msub> <mi>O</mi> <mn>2</mn> </msub> <mo>/</mo> <mi>C</mi> <msub> <mi>H</mi> <mn>4</mn> </msub> </mrow> </msub> </mrow> </semantics> </math> </inline-formula> was lower with a higher temperature at the same pressure. The interaction energy between CO<sub>2</sub> and kaolinite was much higher than that between CH<sub>4</sub> and kaolinite at the same pressure. The interaction energy between the adsorbent and adsorbate was dominant, and that between CO<sub>2</sub> and CO<sub>2</sub> and between CH<sub>4</sub> and CH<sub>4</sub> accounted for less than 20% of the total interaction energy. The isothermal adsorption heat of CO<sub>2</sub> was higher than that of CH<sub>4</sub>, indicating that the affinity of kaolinite to CO<sub>2</sub> was higher than that of CH<sub>4</sub>. The strong adsorption sites of carbon dioxide on kaolinite were hydrogen, oxygen, and silicon atoms, respectively. CO<sub>2</sub> was not only physically adsorbed on kaolinite, but also exhibited chemical adsorption. In gas-bearing reservoirs, a CO<sub>2</sub> injection to displace CH<sub>4</sub> and enhance CO<sub>2</sub> sequestration and enhanced gas recovery (CS-EGR) should be implemented at a low temperature. |
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| spelling | doaj.art-05a9c5fa283049d1a7067246fd83fcc72023-11-20T04:56:16ZengMDPI AGMaterials1996-19442020-06-011312285110.3390/ma13122851Effect of Pressure and Temperature on CO<sub>2</sub>/CH<sub>4</sub> Competitive Adsorption on Kaolinite by Monte Carlo SimulationsGuanxian Kang0Bin Zhang1Tianhe Kang2Junqing Guo3Guofei Zhao4College of Safety and Emergency Management Engineering, Taiyuan University of Technology, Taiyuan 030024, ChinaKey Laboratory of In-situ Property-improving Mining of Ministry of Education, Taiyuan University of Technology, Taiyuan 030024, ChinaKey Laboratory of In-situ Property-improving Mining of Ministry of Education, Taiyuan University of Technology, Taiyuan 030024, ChinaKey Laboratory of In-situ Property-improving Mining of Ministry of Education, Taiyuan University of Technology, Taiyuan 030024, ChinaKey Laboratory of In-situ Property-improving Mining of Ministry of Education, Taiyuan University of Technology, Taiyuan 030024, ChinaThe adsorption of CO<sub>2</sub> and CO<sub>2</sub>/CH<sub>4</sub> mixtures on kaolinite was calculated by grand canonical Monte Carlo (GCMC) simulations with different temperatures (283.15, 293.15, and 313.15 K) up to 40 MPa. The simulation results show that the adsorption amount of CO<sub>2</sub> followed the Langmuir model and decreased with an increasing temperature. The excess adsorption of CO<sub>2</sub> increased with an increasing pressure until the pressure reached 3 MPa and then decreased at different temperatures. The <inline-formula> <math display="inline"> <semantics> <mrow> <msub> <mi>S</mi> <mrow> <mi>C</mi> <msub> <mi>O</mi> <mn>2</mn> </msub> <mo>/</mo> <mi>C</mi> <msub> <mi>H</mi> <mn>4</mn> </msub> </mrow> </msub> </mrow> </semantics> </math> </inline-formula> decreased logarithmically with increasing pressure, and the <inline-formula> <math display="inline"> <semantics> <mrow> <msub> <mi>S</mi> <mrow> <mi>C</mi> <msub> <mi>O</mi> <mn>2</mn> </msub> <mo>/</mo> <mi>C</mi> <msub> <mi>H</mi> <mn>4</mn> </msub> </mrow> </msub> </mrow> </semantics> </math> </inline-formula> was lower with a higher temperature at the same pressure. The interaction energy between CO<sub>2</sub> and kaolinite was much higher than that between CH<sub>4</sub> and kaolinite at the same pressure. The interaction energy between the adsorbent and adsorbate was dominant, and that between CO<sub>2</sub> and CO<sub>2</sub> and between CH<sub>4</sub> and CH<sub>4</sub> accounted for less than 20% of the total interaction energy. The isothermal adsorption heat of CO<sub>2</sub> was higher than that of CH<sub>4</sub>, indicating that the affinity of kaolinite to CO<sub>2</sub> was higher than that of CH<sub>4</sub>. The strong adsorption sites of carbon dioxide on kaolinite were hydrogen, oxygen, and silicon atoms, respectively. CO<sub>2</sub> was not only physically adsorbed on kaolinite, but also exhibited chemical adsorption. In gas-bearing reservoirs, a CO<sub>2</sub> injection to displace CH<sub>4</sub> and enhance CO<sub>2</sub> sequestration and enhanced gas recovery (CS-EGR) should be implemented at a low temperature.https://www.mdpi.com/1996-1944/13/12/2851temperaturecompetitive adsorptionkaoliniteMonte Carlo simulations |
| spellingShingle | Guanxian Kang Bin Zhang Tianhe Kang Junqing Guo Guofei Zhao Effect of Pressure and Temperature on CO<sub>2</sub>/CH<sub>4</sub> Competitive Adsorption on Kaolinite by Monte Carlo Simulations Materials temperature competitive adsorption kaolinite Monte Carlo simulations |
| title | Effect of Pressure and Temperature on CO<sub>2</sub>/CH<sub>4</sub> Competitive Adsorption on Kaolinite by Monte Carlo Simulations |
| title_full | Effect of Pressure and Temperature on CO<sub>2</sub>/CH<sub>4</sub> Competitive Adsorption on Kaolinite by Monte Carlo Simulations |
| title_fullStr | Effect of Pressure and Temperature on CO<sub>2</sub>/CH<sub>4</sub> Competitive Adsorption on Kaolinite by Monte Carlo Simulations |
| title_full_unstemmed | Effect of Pressure and Temperature on CO<sub>2</sub>/CH<sub>4</sub> Competitive Adsorption on Kaolinite by Monte Carlo Simulations |
| title_short | Effect of Pressure and Temperature on CO<sub>2</sub>/CH<sub>4</sub> Competitive Adsorption on Kaolinite by Monte Carlo Simulations |
| title_sort | effect of pressure and temperature on co sub 2 sub ch sub 4 sub competitive adsorption on kaolinite by monte carlo simulations |
| topic | temperature competitive adsorption kaolinite Monte Carlo simulations |
| url | https://www.mdpi.com/1996-1944/13/12/2851 |
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