煤矿安全2026，Vol.57Issue(6)：92-101,10.DOI:10.13347/j.cnki.mkaq.20241116
基于分子动力学的生物基表面活性剂对1/3焦煤润湿性能的影响研究
Research on the influence of biosurfactants on wettability of 1/3 coking coal based on molecular dynamics
摘要
Abstract
To improve the dust suppression effect of coal mine spray and effectively address the problems of poor degradability and environmental pollution of common chemical surfactants,based on the green and environmentally friendly characteristics of biosur-factants,this study takes 1/3 coking coal as the research object and systematically investigates the influence mechanism of three bios-urfactants(lipopeptide,rhamnolipid,and sophorolipid)on its wettability.Materials Studio software was used to construct the surfact-ant-aqueous solution interface model and the surfactant-aqueous solution-coal ternary adsorption system.Key parameters such as the number of hydrogen bonds,radial distribution function,electrostatic potential distribution,and interaction energy were calculated via molecular dynamics simulation.Meanwhile,sedimentation experiments,contact angle measurements,and surface tension tests were carried out to evaluate the wettability of surfactants from multiple perspectives.The results show that rhamnolipid forms the largest number of hydrogen bonds with water molecules(41),and the peak of the radial distribution function between its head group and wa-ter is the highest(the first peak is at 0.097 nm),indicating its optimal hydrophilicity and interfacial activity;the surface tension of rhamnolipid solution is the lowest(28.37 mN/m);the maximum positive and negative electrostatic potentials of rhamnolipid are 0.114 60 a.u.and-0.114 61 a.u.(1 a.u.≈ 27.211 386 eV),respectively,both higher than those of water molecules,moreover,the ab-solute value of its interaction energy with 1/3 coking coal is the largest(-16 950 kcal/mol,1 kcal=4.186 8 kJ),suggesting that rham-nolipid can form a more stable adsorption layer at the coal-water interface and effectively bridge the coal surface and the aqueous phase;when the mass fraction of rhamnolipid is 0.04％,the coal dust sedimentation time is the shortest(2.85 s)and the contact angle is the smallest(39.2°),with wettability significantly superior to that of lipopeptide and sophorolipid.Both molecular simulation and experimental data confirm that rhamnolipid exhibits better wetting effect on 1/3 coking coal.关键词
生物基表面活性剂/1/3 焦煤/分子模拟/喷雾降尘/润湿性Key words
biosurfactant/1/3 coking coal/molecular simulation/spray dust suppression/wettability分类
矿业与冶金引用本文复制引用
任波,吕颖慧,朱卫华,赵靖,任帅,付大勇..基于分子动力学的生物基表面活性剂对1/3焦煤润湿性能的影响研究[J].煤矿安全,2026,57(6):92-101,10.基金项目
深部煤炭安全开采与环境保护全国重点实验室开放基金资助项目(HNKY2024YB406) （HNKY2024YB406）
