Exploring the wetting mechanism of surfactants for coals based on molecular simulations
TONG Yanjun;YANG Zundong;SONG Jie;LI Yongcheng;LIU Yiting
随着煤矿开采深度和机械化程度的逐渐提高,瓦斯煤尘二次爆炸愈加严重,采用表面活性剂等化学抑尘剂可以有效抑制煤尘的产生及扩散,减少瓦斯煤尘爆炸。为探明非离子表面活性剂对疏水性煤尘的抑制机理,以典型深部(1 050 m)疏水性煤尘为研究对象,利用FT-IR、XRF、XRD等手段分析其基础物化特性,联合EA、XPS、13C NMR等测试技术分析并建立煤尘分子结构模型,通过建立分子模型考察水−表面活性剂−煤润湿吸附体系的平衡吸附构型、分子空间分布特征,设计实验测定表面活性剂吸附前后煤尘的表面自由能组成变化,验证并讨论表面活性剂在煤尘界面的润湿吸附机制。结果表明:表面活性剂可在疏水性煤尘表面形成有效定向吸附层(吸附层较紧密,对煤表面覆盖程度高),通过表面活性剂疏水尾链覆盖煤尘表面疏水结构,亲水头基朝向水相,使得煤尘表面自由能极性分量增大,煤尘表面因此由疏水性向亲水性发生转变。研究结果可为煤矿开采中的高效抑尘处理提供理论指导和借鉴。
With a gradual increase in the depth and mechanization degree of coal mining, secondary explosions of gas and coal dust have become increasingly severe. Chemical dust suppressants such as surfactants can reduce these explosions by effectively inhibiting the generation and diffusion of coal dust. To explore the inhibition mechanism of nonionic surfactants for hydrophobic coal dust, this study analyzed the basic physicochemical properties of typical hydrophobic coal dust at a depth of 1050 m using FT-IR, XRF, and XRD. This study built a molecular structure model of coal dust by combining test techniques such as EA, XPS, and 13C NMR. It also investigated the equilibrium adsorption configuration and molecular spatial distribution of the water-surfactant-coal wetting adsorption systems by establishing a molecular model. Then, this study designed an experiment to examine the compositions of the surface free energy of coal dust before and after surfactant adsorption, followed by verifying and discussing the wetting adsorption mechanism of surfactants on coal dust interfaces. The results show that surfactants can form an effective directional adsorption layer, which is tight and has a high coverage degree, on the surface of hydrophobic coal dust. The hydrophobic structure of the coal dust surface is covered by the hydrophobic tail chains of surfactants, with the hydrophilic head groups facing the aqueous phase, increasing the polar components of surface free energy of the coal dust. As a result, the hydrophobic coal dust surfaces become hydrophilic. The results of this study can provide theoretical guidance and a reference for efficient dust suppression in coal mining.
coal dust;wettability;molecular simulation;nonionic surfactant;surface free energy
主办单位:煤炭科学研究总院有限公司 中国煤炭学会学术期刊工作委员会