为分析煤中有机硫结构对微波的响应规律,采用密度泛函理论研究了煤中典型含硫模型化合物 含硫键在不同外加能量场作用下的变化规律和断键特点,进一步理解微波脱硫的机理。结果表明外电 场的加入使分子的活性和极性增加,分子中的S-S和C-S键长随外加电场的增强而增大,各基团的谐振频 率随外加电场的增强而减小,振动光谱强度也有所变化。因此,作为煤中的有机含硫结构在微波脱硫 过程中,需要考虑外加能量场导致分子活性及极性等变化的影响。

In order to analyze the response regularity of the organic sulfur structure in coal to microwave and understand the microwave sulfur removal mechanism furtherly, the change rule and bond broken characteristics of the sulfur bond in several typical sulfur model compounds in coal were studied under the different external energy fields using the density functional theory simulation. The results show that the molecular activity and polarity increase with the electric field increasing. The bond lengths of S-S and C-S in molecular increase with the electric field heightening, the resonance frequency of each group decreases with the increase of applied electric field, and the vibration spectrum intensity also changes. It needs to consider the changing influence of the molecular activity and polarity of the organic sulfur structure in coal which the external electron fields lead to during the microwave desulfurization process.