Molecular dynamics simulation study of methane adsorption property in silica porous materials

doi:10.16265/j.cnki.issn1003-3033.2025.02.0402

Abstract

Abstract:

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.

Key words: silica, porousmaterial, methane absorption, molecular dynamics, absorption identification, surface properties

CLC Number:

X937

YANG Mingyang, YANG Bo, SONG Yiming, SHI Yu, ZHANG Nan, LI Xinhong. Molecular dynamics simulation study of methane adsorption property in silica porous materials[J]. China Safety Science Journal, 2025, 35(2): 168-174.

Figures/Tables 9

Fig.1

Table 1

Interaction parameters

相互作用	$ε$ /meV	σ/Å	q/e
Si-Si	1.73	4.05	-0.60
O-O	9.88	2.86	0.30
C-C	2.43	3.40	-0.24
H-H	1.30	2.56	0.06

Table 1

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