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Microwave absorption properties and quantum chemistry of organic sulfur compounds in coal

机译:煤中有机硫化合物的微波吸收特性及量子化学

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摘要

The microwave absorption properties of dielectrics determine the promotion degree of microwave energy to chemical reaction. The wave-absorbing characteristics of organic sulfur compounds in high-sulfur coking coal need to be studied to improve the efficiency of microwave desulfurization of coal. In this study, the imaginary part of complex dielectric constants (ε") and dielectric loss tangent (tan σ) of benzene mercaptan, difurfuryl disulfide, and benzothio-phene were characterized. The dipole moment, molecular configuration, and frontier molecular orbital energy of organic sulfur compounds were simulated and calculated under the different external energy fields. The migration law of mercaptan, sulfide, and thiophene in coal in microwave field were analyzed. The results show that the ε" and tan σ of benzothiophene slightly changed with the change in microwave frequency in the frequency range of 500-2500 MHz, and the microwave absorption properties are weaker than those of benzene mercaptan and difurfuryl disulfide. Therefore, difurfuryl disulfide and benzene mercaptan molecules are more active in the microwave field than benzothiophene. The sulfur components in benzene mercaptan and difurfuryl disulfide can dissociate in the form of small inorganic sulfur molecules of carbon sulfides and disulfides, respectively. After microwave irradiation, the relative content of mercaptan and thioether in coal was decreased, whereas the relative content of thiophene remained almost unchanged.
机译:电介质的微波吸收特性决定了微波能量对化学反应的促进程度。需要研究有机硫化合物在高硫炼焦煤中的吸波特性,以提高煤的微波脱硫效率。本研究表征了苯硫醇、二糠基二硫醚和苯并硫代苯的复介电常数(ε“)和介电损耗角正切(tan σ)的虚部。模拟并计算了不同外能场下有机硫化合物的偶极矩、分子构型和前沿分子轨道能。分析了硫醇、硫化物和噻吩在煤中的微波场迁移规律。结果表明,在500-2500 MHz频率范围内,苯并噻吩的ε“和tan σ随微波频率的变化而略有变化,微波吸收性能弱于苯硫醇和二糠基二硫化物。因此,二糠基二硫醚和苯硫醇分子在微波场中比苯并噻吩更活跃。苯硫醇和二糠基二硫化物中的硫组分可以分别以硫化碳和二硫化物的无机硫小分子的形式解离。微波辐照后,煤中硫醇和硫醚的相对含量降低,而噻吩的相对含量几乎保持不变。

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