Adsorption Behavior of Surfactant on Lignite Surface: A Comparative Experimental and Molecular Dynamics Simulation Study.
Adsorption Behavior of Surfactant on Lignite Surface: A Comparative Experimental and Molecular Dynamics Simulation Study.
复制标题
表面活性剂在褐煤表面的吸附行为：对比实验与分子动力学模拟研究
DOI：
10.3390/ijms19020437
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发表时间：
2018-02-01
影响因子：
5.6
通讯作者：
Li L
中科院分区：
文献类型：
--
作者：
He M;Zhang W;Cao X;You X;Li L
采用实验和数值模拟的方法研究了含有10个环氧乙烷基团的表面活性剂壬基酚聚氧乙烯醚（NPEO 10）在褐煤表面的吸附行为。NPEO 10在褐煤上的吸附符合Langmuir型吸附等温式。吸附过程的热力学参数表明整个过程是自发的。X射线光电子能谱（XPS）分析表明，一个显着的分数的褐煤表面上的含氧官能团被覆盖的NPEO 10。分子动力学（MD）模拟表明，NPEO 10分子被发现吸附在水-煤界面。此外，极性相互作用是吸附过程中的主要作用。煤、NPEO 10和水分子沿着Z轴的密度分布表明，表面活性剂的剩余疏水部分延伸到溶液中，产生排斥水分子的更疏水的煤表面。从表面活性剂和褐煤表面之间的三个空间方向沿着头部和尾部基团的密度分布计算的负相互作用能表明，吸附过程是自发的。自扩散系数表明，NPEO 10的存在导致更高的水的流动性，通过改善褐煤的疏水性。
Experimental and computational simulation methods are used to investigate the adsorption behavior of the surfactant nonylphenol ethoxylate (NPEO10), which contains 10 ethylene oxide groups, on the lignite surface. The adsorption of NPEO10 on lignite follow a Langmuir-type isotherm. The thermodynamic parameters of the adsorption process show that the whole process is spontaneous. X-ray photoelectron spectroscopic (XPS) analysis indicates that a significant fraction of the oxygen-containing functional groups on the lignitic surface were covered by NPEO10. Molecular dynamics (MD) simulations show that the NPEO10 molecules were found to adsorb at the water-coal interface. Moreover, polar interactions are the main effect in the adsorption process. The density distributions of coal, NPEO10, and water molecules along the Z axis show that the remaining hydrophobic portions of the surfactant extend into the solution, creating a more hydrophobic coal surface that repels water molecules. The negative interaction energy calculated from the density profiles of the head and tail groups along the three spatial directions between the surfactant and the lignitic surface suggest that the adsorption process is spontaneous. The self-diffusion coefficients show that the presence of NPEO10 causes higher water mobility by improving the hydrophobicity of lignite.
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