煤矿安全2025，Vol.56Issue(1)：86-92,7.DOI:10.13347/j.cnki.mkaq.20230738
褐煤煤尘与矽尘的润湿性差异分子动力学研究
Molecular dynamics study on wettability difference between lignite dust and silica dust
摘要
Abstract
In this paper,the differences in the wetting mechanisms of lignite dust and silica dust were investigated using molecular dynamics simulations and quantum chemical methods.A water-surfactant-lignite coal dust/silica dust model was constructed and the interaction energy,radial distribution function(RDF),mean square displacement(MSD),self-diffusion coefficient(D)and relative number density among the components within 100 ps after equilibrium were investigated by molecular dynamics simulations.The results show that the interaction energy and self-diffusion coefficient between cetyl trimethyl ammonium bromide(CTAB)solution and lignite molecules are larger and the peak value of relative number density is higher compared to silica dust;by comparing the electrostatic potential of lignite dust with that of silica dust,the magnitude of the potential difference of SiO2 varies widely,which shows that the size of the potential difference between the dust surface and water molecules due to active agent adsorption is one of the factors affecting the difference in surface wettability,but the functional groups in lignite increase the intermolecular interactions and play a significant role in the wetting process.关键词
矽尘/煤尘/润湿性/分子动力学/量子化学/粉尘防治Key words
silica dust/coal dust/wettability/molecular dynamics/quantum chemistry/dust control分类
矿业与冶金引用本文复制引用
杨鹏,王亚南,王杰,贾宏福,杨凌云,闫大鹤,李文刚,李梓萌..褐煤煤尘与矽尘的润湿性差异分子动力学研究[J].煤矿安全,2025,56(1):86-92,7.基金项目
国家卫健委粉尘危害工程防护重点实验室开放课题资助项目(KLECDH20220101) （KLECDH20220101）
