电磁辐射对煤反应活性影响的量子化学分析  

Quantum Chemical Analysis of the Eff ect of Electromagnetic Radiation on Coal Reactivity

作　　者：豆龙辉 翟广庆 汪路南 田小军 李小磊 Dou Longhui;Zhai Guangqing;Wang Lunan;Tian Xiaojun;Li Xiaolei(Xinjiang Uygur Autonomous Region Coalfi eld Geology Bureau Comprehensive Geological Survey Team,Xinjiang,830009)

机构地区：[1]新疆维吾尔自治区煤田地质局综合地质勘查队,新疆830009

出　　处：《当代化工研究》2024年第22期68-70,共3页Modern Chemical Research

基　　金：新疆重点研发计划课题“新疆煤田火区治理与生态修复示范”(项目编号:2022B03025-6)。

摘　　要：煤中的水等极性分子在电磁辐射作用下会发生高频振动,进而由热效应引起煤物理化学性质的改变。利用2.45 GHz电磁波对陕西神木烟煤进行处理,通过傅里叶红外光谱测量了煤样的官能团,采用量子化学计算深入研究了电磁辐射对煤反应活性的影响。随着辐射时间的增加,煤中芳香族结构的缩合程度先增大后减小,含醚基的分子比含羟基的分子更容易被氧化,反应活性也更高。电磁辐射会导致煤中含氧活性位点减少,侧链变长、支链变少,同时改变脂肪族碳氢化合物的缩合反应行为。Polar molecules such as water in coal undergo high-frequency vibrations under the influence of electromagnetic radiation,leading to changes in the physicochemical properties of coal caused by thermal effects.Shaanxi Shenmu bituminous coal was treated with 2.45 GHz electromagnetic waves,and the functional groups of the coal sample were measured by Fourier transform infrared spectroscopy(FTIR).Quantum chemical calculation was employed to further investigate the impact of electromagnetic radiation on the coal reactivity.As the radiation time increases,the degree of condensation of aromatic structures in coal first increases and then decreases.Molecules containing ether groups are more easily oxidized than those containing hydroxyl groups,resulting in higher reaction activity.Electromagnetic radiation can lead to a decrease in oxygen-containing active sites,elongation of side chains,reduction of branch chains,and a concurrent change in the condensation reaction behavior of aliphatic hydrocarbons in coal.

关 键 词：电磁辐射 量子化学计算 煤 官能团 

分 类 号：TK019[动力工程及工程热物理]