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Molecular dynamics simulation study of methane adsorption property in silica porous materials
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Mingyang YANG1, Bo YANG1, Yiming SONG1, Yu SHI2, Nan ZHANG1, Xinhong LI1
China Safety Science Journal | 2025, 35(2) : 168 - 174
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China Safety Science Journal | 2025, 35(2): 168-174
• Safety engineering technology •
Molecular dynamics simulation study of methane adsorption property in silica porous materials
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Mingyang YANG1, Bo YANG1, Yiming SONG1, Yu SHI2, Nan ZHANG1, Xinhong LI1
Affiliations
  • 1 School of Resources Engineering，Xi'an University of Architecture and Technology，Xi'an Shaanxi 710055，China
  • 2 College of Safety Science and Engineering，Xi'an University of Science and Technology，Xi'an Shaanxi 710054，China
Published: 2025-02-28 doi: 10.16265/j.cnki.issn1003-3033.2025.02.0402
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To investigate the methane adsorption mechanism in porous media，a methane adsorption model was constructed using the LAMMPS(Large-scale Atomic/Molecular Massively Parallel Simulator) software. And large-scale molecular dynamics simulations (28.6 nm×14.3 nm×125 nm) were conducted over an extended duration of 1 000 ns to obtain a stable adsorption system. The study primarily focused on exploring the effects of temperature and surface properties of porous media on methane adsorption behavior，revealing the underlying microscopic adsorption mechanism. Additionally，a nano-scale methane adsorption recognition algorithm was developed to precisely identify adsorbed methane molecules within porous media. The results showed that methane adsorption decreases with increasing temperature. The effect of temperature becomes negligible when it exceeds 500 K. When the gas-solid interaction parameter (ϕ) is less than 0.8 (contact angle less than 75.6°)，the surface characteristics of silica have a minimal effect on adsorption capacity.

silica  /  porousmaterial  /  methane absorption  /  molecular dynamics  /  absorption identification  /  surface properties
Mingyang YANG, Bo YANG, Yiming SONG, Yu SHI, Nan ZHANG, Xinhong LI. Molecular dynamics simulation study of methane adsorption property in silica porous materials[J]. China Safety Science Journal, 2025 , 35 (2) : 168 -174 . DOI: 10.16265/j.cnki.issn1003-3033.2025.02.0402
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Year 2025 volume 35 Issue 2
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Article Info
doi: 10.16265/j.cnki.issn1003-3033.2025.02.0402
  • Receive Date：2024-09-14
  • Online Date：2025-07-05
  • Published：2025-02-28
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  • Received：2024-09-14
  • Revised：2024-11-18
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Affiliations
    1 School of Resources Engineering，Xi'an University of Architecture and Technology，Xi'an Shaanxi 710055，China
    2 College of Safety Science and Engineering，Xi'an University of Science and Technology，Xi'an Shaanxi 710054，China
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表12种不同金属材料的力学参数
科
Family		 属数
Number of
genus		 种数
Number of
species		 占总种数比例
Percentage of
total species (%)		 属
Genus		 种数
Number of
species		 占总种数比例
Percentage of total
species (%)
鹅膏菌科Amanitaceae 2 11 5.26 鹅膏菌属 Amanita 10 4.78
小菇科 Mycenaceae 2 12 5.74 丝盖伞属 Inocybe 5 2.39
多孔菌科 Polyporaceae 8 14 6.70 蜡蘑属 Laccaria 5 2.39
红菇科 Russulaceae 3 23 11.00 小皮伞属 Marasmius 6 2.87
小菇属 Mycena 11 5.26
光柄菇属 Pluteus 5 2.39
红菇属 Russula 17 8.13
栓菌属 Trametes 5 2.39
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