Research on the Microscopic Adsorption Characteristics of Methane by Coals with Different Pore Sizes Based on Monte Carlo Simulation
In order to explore the influence of different pore sizes of anthracite on the methane adsorption characteristics, a low-temperature liquid nitrogen adsorption experiment was carried out. Six types of anthracite with pore sizes ranging from 10 Å to 60 Å were selected as simulation objects. By means...
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2025-02-01
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| author | Chunhua Zhang Yuqi Zhai |
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| description | In order to explore the influence of different pore sizes of anthracite on the methane adsorption characteristics, a low-temperature liquid nitrogen adsorption experiment was carried out. Six types of anthracite with pore sizes ranging from 10 Å to 60 Å were selected as simulation objects. By means of molecular simulation technology and using the Materials Studio 2020 software, a macromolecular model of anthracite was established, and a grand canonical Monte Carlo (GCMC) simulation comparative study was conducted. The variation laws of the interaction energy and diffusion during the process of coal adsorbing CH<sub>4</sub> under different pore size conditions were obtained. The results show that affected by the pore size, under the same temperature condition, the peak value of the interaction energy distribution between coal and CH<sub>4</sub> shows a downward trend with the increase in the pore size under the action of pressure, and the energy gradually decreases. The isothermal adsorption curves all conform to the Langmuir isothermal adsorption model. The Langmuir adsorption constant a shows an obvious upward trend with the increase in the pore size, with an average increase of 16.43%. Moreover, under the same pressure, when the pore size is 60 Å, the adsorption amount of CH<sub>4</sub> is the largest, and as the pore size decreases, the adsorption amount also gradually decreases. The size of the pore size is directly proportional to the diffusion coefficient of CH<sub>4</sub>. When the pore size increases to 50 Å, the migration state of CH<sub>4</sub> reaches the critical point of transformation, and the diffusion coefficient rapidly increases to 2.3 times the original value. |
| format | Article |
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| spelling | doaj-art-e27ee68eee43406bbf82a3dd5703f89c2025-08-20T02:52:41ZengMDPI AGApplied Sciences2076-34172025-02-01155234910.3390/app15052349Research on the Microscopic Adsorption Characteristics of Methane by Coals with Different Pore Sizes Based on Monte Carlo SimulationChunhua Zhang0Yuqi Zhai1College of Safety Science and Engineering, Liaoning Technical University, Huludao 125105, ChinaCollege of Safety Science and Engineering, Liaoning Technical University, Huludao 125105, ChinaIn order to explore the influence of different pore sizes of anthracite on the methane adsorption characteristics, a low-temperature liquid nitrogen adsorption experiment was carried out. Six types of anthracite with pore sizes ranging from 10 Å to 60 Å were selected as simulation objects. By means of molecular simulation technology and using the Materials Studio 2020 software, a macromolecular model of anthracite was established, and a grand canonical Monte Carlo (GCMC) simulation comparative study was conducted. The variation laws of the interaction energy and diffusion during the process of coal adsorbing CH<sub>4</sub> under different pore size conditions were obtained. The results show that affected by the pore size, under the same temperature condition, the peak value of the interaction energy distribution between coal and CH<sub>4</sub> shows a downward trend with the increase in the pore size under the action of pressure, and the energy gradually decreases. The isothermal adsorption curves all conform to the Langmuir isothermal adsorption model. The Langmuir adsorption constant a shows an obvious upward trend with the increase in the pore size, with an average increase of 16.43%. Moreover, under the same pressure, when the pore size is 60 Å, the adsorption amount of CH<sub>4</sub> is the largest, and as the pore size decreases, the adsorption amount also gradually decreases. The size of the pore size is directly proportional to the diffusion coefficient of CH<sub>4</sub>. When the pore size increases to 50 Å, the migration state of CH<sub>4</sub> reaches the critical point of transformation, and the diffusion coefficient rapidly increases to 2.3 times the original value.https://www.mdpi.com/2076-3417/15/5/2349safety engineeringinteraction energyisothermal adsorptiondiffusion coefficientmolecular simulation |
| spellingShingle | Chunhua Zhang Yuqi Zhai Research on the Microscopic Adsorption Characteristics of Methane by Coals with Different Pore Sizes Based on Monte Carlo Simulation Applied Sciences safety engineering interaction energy isothermal adsorption diffusion coefficient molecular simulation |
| title | Research on the Microscopic Adsorption Characteristics of Methane by Coals with Different Pore Sizes Based on Monte Carlo Simulation |
| title_full | Research on the Microscopic Adsorption Characteristics of Methane by Coals with Different Pore Sizes Based on Monte Carlo Simulation |
| title_fullStr | Research on the Microscopic Adsorption Characteristics of Methane by Coals with Different Pore Sizes Based on Monte Carlo Simulation |
| title_full_unstemmed | Research on the Microscopic Adsorption Characteristics of Methane by Coals with Different Pore Sizes Based on Monte Carlo Simulation |
| title_short | Research on the Microscopic Adsorption Characteristics of Methane by Coals with Different Pore Sizes Based on Monte Carlo Simulation |
| title_sort | research on the microscopic adsorption characteristics of methane by coals with different pore sizes based on monte carlo simulation |
| topic | safety engineering interaction energy isothermal adsorption diffusion coefficient molecular simulation |
| url | https://www.mdpi.com/2076-3417/15/5/2349 |
| work_keys_str_mv | AT chunhuazhang researchonthemicroscopicadsorptioncharacteristicsofmethanebycoalswithdifferentporesizesbasedonmontecarlosimulation AT yuqizhai researchonthemicroscopicadsorptioncharacteristicsofmethanebycoalswithdifferentporesizesbasedonmontecarlosimulation |