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投稿时间:2021-04-22 修订日期:2021-09-20
投稿时间:2021-04-22 修订日期:2021-09-20
中文摘要: 煤矿深部开采条件下煤尘灾害严重,采用非离子表面活性剂可有效改善煤尘润湿性,抑制煤尘的产生和扩散。为了探究非离子表面活性剂对煤尘表面的润湿过程和润湿机理,采用分子动力学模拟和实验研究相结合的方法,研究非离子表面活性剂月桂基葡糖苷(APG)与曲拉通X–100(Triton X–100)对煤尘表面润湿性能的影响;基于苯环碳骨架结构建立3组煤–水界面吸附体系模型,对比分析表面活性剂在煤表面的吸附平衡构型和分子空间分布,计算煤–表面活性剂–水间相互作用能及能量组成变化,考察APG和Triton X–100与水分子形成氢键的能力;以河南平顶山矿区丁、戊、己3组煤层煤样为测试对象,开展沉降和接触角实验并计算煤样表面自由能组成,验证模拟结果,利用傅立叶红外光谱(FT–IR)测试煤样芳香烃基团特征,验证Triton X–100与煤分子间的作用机制。结果表明:达到吸附平衡状态时,非离子表面活性剂分子通过烷基链相互连接,形成聚集状态,在煤–水界面与水–气界面均有分布;Triton X–100通过增强与水分子的相互作用,促进水分子在煤表面的吸附,对煤表面润湿性能影响较大。室内试验结果表明,Triton X–100对煤表面的润湿效果优于APG,质量分数为1.5%时效果最优,且煤尘中的芳香烃含量越高,越利于Triton X–100的吸附。研究成果可为深部开采的高效抑尘剂研发提供理论指导和借鉴。
Abstract:The coal dust disaster is serious in deep mining of coal mine. The use of nonionic surfactant can effectively improve the wettability of coal dust and inhibit the generation and diffusion of coal dust. In order to explore the wetting process and mechanism of different surfactants on coal dust surface, the effects of nonionic surfactants lauryl glucoside (APG) and Triton X–100 on the wettability of coal dust surface were studied by molecular dynamics simulation and experiment. Three coal–water interface adsorption system models were established based on benzene ring carbon skeleton structure. Analysis the adsorption equilibrium configurations and spatial distribution of the surfactant on surface of coal were calculated on the basis of the interaction energy between coal/surfactant/water and energy changes, looked at the two kinds of surfactants and the ability of water molecules to form hydrogen bond. The coal samples from three groups of coal seams in Pingdingshan mining area in Henan Province were tested, the experiments of sedimentation and contact angle were carried out, and the surface free energy composition of the coal samples was calculated. The simulation results were verified, the characteristics of aromatic hydrocarbon groups in the coal samples and the interaction mechanism between Triton X–100 and coal molecules were tested by Fourier infrared spectroscopy (FT–IR). The results showed that when the adsorption equilibrium state is reached, the non-ionic surfactant molecules are connected with each other through alkyl chains to form an aggregation state, which is distributed at the coal water interface and the water gas interface. Triton X–100 can promote the adsorption of water molecules on the coal surface by enhancing the interaction with water molecules, which has a great impact on the wettability of the coal surface. The indoor test results showed that the wetting effect of Triton X–100 on the coal surface is better than APG, and the effect is the best at the critical micelle concentration. The higher the content of aromatic hydrocarbons in coal dust, the better the adsorption of Triton X–100. The research results provided a theoretical support and guidance for scientific and efficient dust suppression in deep mining.
文章编号:202100356 中图分类号:TP028.8 文献标志码:
基金项目:四川省科技计划应用基础研究项目(2021YJ0411);国家自然科学基金项目(52004167); 四川省国际科技创新合作项目/港澳台科技创新合作项目(2018HH0159)
作者简介:第一作者:张建国(1965—),男,教授级高级工程师,博士. 研究方向:煤炭开采和煤炭安全. E-mail:zhangjg_z@126.com;通信作者:刘依婷, E-mail:liuyiting213@163.com
引用文本:
张建国,刘依婷,王满,王英伟,李红梅,谢晶,赵赟,周伟奇,叶思琪,李露明,漆锐.基于分子动力学模拟的非离子表面活性剂对煤润湿性影响机制[J].工程科学与技术,2022,54(5):191-202.
ZHANG Jianguo,LIU Yiting,WANG Man,WANG Yingwei,LI Hongmei,XIE Jing,ZHAO Yun,ZHOU Weiqi,YE Siqi,LI Luming,QI Rui.Influence Mechanism of Nonionic Surfactant on Coal Wettability Based on Molecular Dynamics Simulation[J].Advanced Engineering Sciences,2022,54(5):191-202.
引用文本:
张建国,刘依婷,王满,王英伟,李红梅,谢晶,赵赟,周伟奇,叶思琪,李露明,漆锐.基于分子动力学模拟的非离子表面活性剂对煤润湿性影响机制[J].工程科学与技术,2022,54(5):191-202.
ZHANG Jianguo,LIU Yiting,WANG Man,WANG Yingwei,LI Hongmei,XIE Jing,ZHAO Yun,ZHOU Weiqi,YE Siqi,LI Luming,QI Rui.Influence Mechanism of Nonionic Surfactant on Coal Wettability Based on Molecular Dynamics Simulation[J].Advanced Engineering Sciences,2022,54(5):191-202.