煤矿安全2024，Vol.55Issue(9)：78-84,7.DOI:10.13347/j.cnki.mkaq.20241218
SDS与AEO3复配对褐煤润湿性的影响分子动力学模拟研究
Molecular dynamics simulation study on the effect of SDS and AEO3 complex on the wettability of lignite
摘要
Abstract
In order to explore the micro-mechanism of the influence of anionic surfactant and nonionic surfactant on the wettability of low-rank coal,the molecular dynamics simulation method(MD)was used to study the influence of anionic surfactant(SDS),no-nionic surfactant(AEO3)and their complex system on the wettability of lignite.The results show that when SDS is compounded with AEO3,the thickness of coal/water adsorption layer is 36.35×10-10 m,which wets 58.83%of lignite molecular layer.At this time,the diffusion coefficient of water molecules increases significantly,thus increasing the probability of collision between coal and water molecules,and further enhancing the wettability of water on lignite.In SDS/AEO3 compound system,the interaction energy between lignite and water and between surfactant and water is greater than that of SDS and AEO3 alone.The interaction energy between coal and water,surfactant and water are all provided by non-bond energy,and the electrostatic energy accounts for more than 82.28%of the non-bond energy,while the contribution of Van der Waals'force energy is very small,even inhibiting the interaction between surfactant and water.There is little difference in the length of hydrogen bonds between SDS,AEO3 and SDS/AEO3,but the number of hydrogen bonds between SDS/AEO3 and water is more than that SDS and AEO3 separated produced with water.关键词
阴离子表面活性剂/非离子表面活性剂/表面活性剂复配/均方根位移/相互作用能Key words
anionic surfactant/non-ionic surfactant/surfactant compounding/root mean square displacement/interaction energy分类
矿业与冶金引用本文复制引用
王银辉..SDS与AEO3复配对褐煤润湿性的影响分子动力学模拟研究[J].煤矿安全,2024,55(9):78-84,7.基金项目
国家重点研发计划资助项目(2022YFC3004701) （2022YFC3004701）
辽宁省自然科学基金资助项目(2022-KF-13-03) （2022-KF-13-03）
