烟煤物理吸附氧气的吸附机理
Adsorption mechanism of physical adsorption of oxygen by bituminous coal
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摘要: 通过建立平顶山烟煤煤分子结构模型（C108H71O4N），采用巨正则系综蒙特卡洛方法，在分子尺度研究分析了温度为298.15、303.15 K时吸附量和吸附饱和时压强的大小和10～70 ℃之间每隔10 ℃取1点的等压吸附曲线。结果表明：O2的物理吸附量和等量吸附热成负相关，与低压力成正相关；在一定压力时能够达到吸附饱和。在常温常压吸附时吸附量相对变化较小，得到了O2在煤中的物理吸附的密度的三维分布和能量分布和O2分子在煤中的扩散系数，以及各芳香官能团、脂肪官能团对物理吸附氧气的影响，发现吡咯官能团对吸附量影响比较大，从而直观地认识煤物理吸附氧气行为。Abstract: By establishing the molecular structure model of Pingdingshan bituminous coal（Ｃ108Ｈ71Ｏ4Ｎ）, using the grand canonical ensemble Monte Carlo method, the isobaric adsorption curves of the adsorption capacity at temperature of 298.15 and 303.15 K and the adsorption pressure at saturation and the isobaric adsorption curves of 1 point every 10 ℃ between 10 ℃and 70 ℃ were studied at molecular scale. The results show that the physical adsorption capacity of oxygen is negatively correlated with the equal adsorption heat, and positively correlated with low pressure. Adsorption saturation can be achieved at a certain pressure. The adsorption capacity changes relatively little at normal temperature and pressure. The three-dimensional distribution and energy distribution of the density of physical adsorption of oxygen in coal, the diffusion coefficient of O2 molecule in coal, and the influence of aromatic functional groups and fatty functional groups on the physical adsorption of oxygen are obtained. It is found that pyrrole functional groups have a great influence on the adsorption capacity, so as to intuitively understand the behavior of physical adsorption of oxygen by coal.
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