煤热解过程气体产物用途广泛,其复杂组成及结构的生成需结合多种联用表征技术以及分子动力学模拟方法进行研究。综述了热重—质谱联用技术、热重—傅里叶红外联用技术等表征手段及基于活性反应力场的动力学模拟在煤热解过程中主要气体的组成、含量、演化规律及生成路径方面的应用;同时分析了通过这些手段得出的煤自身的煤化程度、显微组分以及煤热解过程中升温速率和热解温度对主要气体逸出速率和逸出量的影响规律;展望了多种表征联用技术与动力学模拟方法结合在煤热解气体研究方面的应用前景。

The gas produced by coal pyrolysis has a wide range of applications. With the respect of complex gas composition, it is necessary to combine various characterization techniques and simulate it by molecular dynamics to study the generated structure. This paper reviews the application of combined techniques, such as thermogravimetric-mass spectrometry, thermogravimetric-Fourier infrared spectrometry, and reactive force field-based molecular dynamics simulations, to the compositions, contents, evolution,and pathways of the gas products in the coal pyrolysis process. Moreover, we analyze the influence of the coalification degree and maceral composition, as well as heating rate and pyrolysis temperature on the evolution rate and amount of major gases during coal pyrolysis, and look forward to the application of combination of various characterization techniques and molecular dynamics methods in coal pyrolysis gases.