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

作　　者：杨铭扬 杨博[1] 宋一鸣 石钰 张楠[1] 李新宏 YANG Mingyang;YANG Bo;SONG Yiming;SHI Yu;ZHANG Nan;LI Xinhong(School of Resources Engineering,Xi'an University of Architecture and Technology,Xi'an Shaanxi 710055,China;College of Safety Science and Engineering,Xi'an University of Science and Technology,Xi'an Shaanxi 710054,China)

机构地区：[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

出　　处：《中国安全科学学报》2025年第2期168-174,共7页China Safety Science Journal

基　　金：国家资助博士后研究人员计划项目(GZC20232066)。

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(1000 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∅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。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 1000 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(∅)is less than 0.8(contact angle less than 75.6°),the surface characteristics of silica have a minimal effect on adsorption capacity.

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 

分 类 号：X937[环境科学与工程—安全科学]