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基于分子模拟与实验的深部焦煤吸附特性研究

Study on Adsorption Characteristics of Deep Coking Coal Based on Molecular Simulation and Experiments.

作者信息

Wang Zhaofeng, Si Shasha, Cui Yongjie, Dai Juhua, Yue Jiwei

机构信息

School of Safety Science and Engineering, Henan Polytechnic University, Jiaozuo, Henan454000, China.

MOE Engineering Research Center of Mine Disaster Prevention and Emergency Rescue, Jiaozuo, Henan454000, China.

出版信息

ACS Omega. 2023 Jan 10;8(3):3129-3147. doi: 10.1021/acsomega.2c06593. eCollection 2023 Jan 24.

DOI:10.1021/acsomega.2c06593
PMID:36713693
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC9878549/
Abstract

To study the effect of high temperature and high pressure on the adsorption characteristics of coking coal, Liulin coking coal and Pingdingshan coking coal were selected as the research objects, and isotherm adsorption curves at different temperatures and pressures were obtained by combining isotherm adsorption experiments and molecular dynamics methods. The effect of high temperature and high pressure on the adsorption characteristics of coking coal was analyzed, and an isothermal adsorption model suitable for high-temperature and high-pressure conditions was studied. The results show that the adsorption characteristics of deep coking coal can be well characterized by the molecular dynamics method. Under a supercritical condition, the excess adsorption capacity of methane decreases with the increase of temperature. With the increase of pressure, the excess adsorption capacity rapidly increases in the early stage, temporarily stabilizes in the middle stage, and decreases in the later stage. Based on the classical adsorption model, the adsorption capacity of coking coal under high-temperature and high-pressure environments is fitted. The fitting degree ranges from good to poor. The order is D-R > D-A > L-F >BET > Langmuir, and combined with temperature gradient, pressure gradient, and the D-R adsorption model, it can be seen that after 800 m deep in Liulin Mine and 400 m deep in Pingdingshan Mine, the adsorption capacity of coking coal to methane decreases with the increase of depth.

摘要

为研究高温高压对焦炭煤吸附特性的影响，选取柳林焦煤和平顶山焦煤作为研究对象，通过等温吸附实验与分子动力学方法相结合，获得不同温度和压力下的等温吸附曲线。分析了高温高压对焦炭煤吸附特性的影响，并研究了适用于高温高压条件的等温吸附模型。结果表明，分子动力学方法能够很好地表征深部焦炭煤的吸附特性。在超临界条件下，甲烷的过量吸附量随温度升高而降低。随着压力的增加，过量吸附量在前期迅速增加，中期暂时稳定，后期降低。基于经典吸附模型，对高温高压环境下焦炭煤的吸附量进行拟合，拟合程度由好到差依次为：D-R>D-A>L-F>BET>Langmuir，结合温度梯度、压力梯度以及D-R吸附模型可知，柳林矿800m深度以下和平顶山矿400m深度以下，焦炭煤对甲烷的吸附量随深度增加而降低。

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