二氧化硅多孔材料甲烷吸附的分子动力学模拟研究

doi:10.16265/j.cnki.issn1003-3033.2025.02.0402

中国安全科学学报 ›› 2025, Vol. 35 ›› Issue (2): 168-174.doi: 10.16265/j.cnki.issn1003-3033.2025.02.0402

二氧化硅多孔材料甲烷吸附的分子动力学模拟研究

杨铭扬¹(), 杨博¹, 宋一鸣¹, 石钰², 张楠¹, 李新宏¹

¹ 西安建筑科技大学资源工程学院,陕西西安 710055
² 西安科技大学安全科学与工程学院,陕西西安 710054

收稿日期:2024-09-14 修回日期:2024-11-18 出版日期:2025-02-28
作者简介:
杨铭扬 (1993—),男,陕西西安人,博士,讲师,主要从事微纳尺度传热传质、高效节能技术、能源安全等方面的研究。E-mail:myyang@xauat.edu.cn。
石钰副教授
张楠讲师
李新宏教授
基金资助:
国家资助博士后研究人员计划项目(GZC20232066)

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

YANG Mingyang¹(), YANG Bo¹, SONG Yiming¹, SHI Yu², ZHANG Nan¹, LI Xinhong¹

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

Received:2024-09-14 Revised:2024-11-18 Published:2025-02-28

摘要/Abstract

摘要：

为探究甲烷在硅基多孔介质内的吸附机制,采用LAMMPS开源软件构建大尺寸甲烷吸附模型(28.6 nm×14.3 nm×125 nm),并在正则系综下进行超长时间吸附过程(1 000 ns)的分子动力学模拟,获得稳定的吸附体系;探究温度与多孔介质表面特性对甲烷在多孔介质中吸附行为的影响特征,揭示其微观吸附机制;并针对纳米尺度吸附过程,开发甲烷气体分子吸附识别算法,实现精准识别吸附在多孔介质上的甲烷分子,根据试验结果验证吸附识别算法。结果表明:随着温度升高,甲烷吸附量逐渐降低,当温度超过500 K时,温度增加对甲烷吸附量的影响较小;当气固相互作用参数ϕ小于0.8时(接触角大于75.6°),氧化硅的表面特性对吸附量的影响较小。

关键词: 二氧化硅, 多孔材料, 甲烷吸附, 分子动力学, 吸附识别, 表面特性

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

中图分类号:

X937

杨铭扬, 杨博, 宋一鸣, 石钰, 张楠, 李新宏. 二氧化硅多孔材料甲烷吸附的分子动力学模拟研究[J]. 中国安全科学学报, 2025, 35(2): 168-174.

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.

图/表 9

图1

表1

相互作用参数

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

表1

图2

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参考文献 14

[1]	申晓静, 岳基伟, 梁跃辉, 等. 高温高压氛围下煤体吸附瓦斯特性研究[J]. 中国安全科学学报, 2024, 34(2):176-184. doi: 10.16265/j.cnki.issn1003-3033.2024.02.1453
	SHEN Xiaojing, YUE Jiwei, LIANG Yuehui, et al. Study on gas adsorption characteristics of coal under high temperature and high pressure atmosphere[J]. China Safety Science Journal, 2024, 34(2):176-184. doi: 10.16265/j.cnki.issn1003-3033.2024.02.1453
[2]	李云赫, 闵秀博, 余忆玄, 等. 甲烷与氮气吸附分离研究进展[J]. 石油学报:石油加工, 2022, 38(6):1520-1530.
	LI Yunhe, MIN Xiubo, YU Yixuan, et al. Research progress in adsorption separation of methane and nitrogen[J]. Acta Petrolei Sinica:Petroleum Processing Section, 2022, 38(6):1520-1530.
[3]	赵静, 张淮浩. 天然气吸附储存吸附剂成型实验研究[J]. 天然气化工:C1化学与化工, 2008, 33(6):15-18,23.
	ZHAO Jing, ZHANG Huaihao. Experimental research on molding process of ANG powdery adsorbents[J]. Low-Carbon Chemistry and Chemical Engineering, 2008, 33(6):15-18,23.
[4]	PÉREZ-BOTELLA E, PALOMINO M, BÁFERO G B, et al. The influence of zeolite pore topology on the separation of carbon dioxide from methane[J]. Journal of CO₂ Utilization, 2023, 72: DOI: 10.1016/j.jcou.2023.102490.
[5]	任俊豪, 任晓海, 宋海强, 等. 基于分子模拟的纳米孔内甲烷吸附与扩散特征[J]. 石油学报, 2020, 41(11):1366-1375.
	REN Junhao, REN Xiaohai, SONG Haiqiang, et al. Adsorption and diffusion characteristics of methane in nanopores based on molecular simulation[J]. Acta Petrolei Sinica, 2020, 41(11):1366-1375. doi: 10.7623/syxb202011006
[6]	HE Jian, JU Yang, KULASINSKI K, et al. Molecular dynamics simulation of methane transport in confined organic nanopores with high relative roughness[J]. Journal of Natural Gas Science and Engineering, 2019, 62:202-213. doi: 10.1016/j.jngse.2018.12.010
[7]	WANG Dongbo, WANG Lin, ZHANG Li, et al. A modified model for estimating excess adsorption of methane in moist nanoporous silica[J]. Chemical Physics, 2020, 533: DOI: 10.1016/j.chemphys.2020.110740.
[8]	WU Hengan, CHEN Jie, LIU He. Molecular dynamics simulations about adsorption and displacement of methane in carbon nanochannels[J]. The Journal of Physical Chemistry C, 2015, 119(24):13652-13 657.
[9]	CHAI Jingchun, LIU Shuyan, YANG Xiaoning. Molecular dynamics simulation of wetting on modified amorphous silica surface[J]. Applied Surface Science, 2009, 255(22):9078-9084.
[10]	YANG Mingyang, SHENG Qing, ZHANG Hu, et al. Water molecular bridge undermines thermal insulation of Nano-porous silica aerogels[J]. Journal of Molecular Liquids, 2022, 349: DOI: 10.1016/j.molliq.2021.118176.
[11]	MUNETOH S, MOTOOKA T, MORIGUCHI K, et al. Interatomic potential for Si-O systems using Tersoff parameterization[J]. Computational Materials Science, 2007, 39 (2):334-339.
[12]	YUE Wenping, LUO T, LIU Kaide. Trade-off between permeability and compressive strength for aerated concrete-based material with fly-ash under high pressure[J]. Transport in Porous Media, 2023, 149 (3):669-685.
[13]	WANG Lu, YU Qingchun. Methane adsorption on porous nano-silica in the presence of water: an experimental and ab initio study[J]. Journal of Colloid and Interface Science, 2016, 467:60-69. doi: S0021-9797(15)30231-9 pmid: 26773609
[14]	YANG Mingyang, SHENG Qiang, GUO Lin, et al. How gas-solid interaction matters in graphene-doped silica aerogels[J]. Langmuir, 2022, 38(7):2238-2247. doi: 10.1021/acs.langmuir.1c02777 pmid: 35129991

二氧化硅多孔材料甲烷吸附的分子动力学模拟研究

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

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