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基于分子模拟的煤体中CH₄和CO₂混合成分的竞争性吸附的表征

Qingshui Ma^1,2, Jiayi Zong³, Chao Zhang⁴

¹Guizhou University, Guiyang, China.

Scientific reports

|September 26, 2025

概括

二氧化碳 (CO2) 在煤床中比甲 (CH4) 具有更强的竞争性吸附. 优化CO2-ECBM技术需要在各种条件下了解这些相互作用.

科学领域:

地质化学地质化学
化学工程是化学工程的重要组成部分.
材料科学材料科学材料科学

背景情况:

煤床甲 (CBM) 采矿效率受到甲 (CH4) 吸附的限制.
二氧化碳增强煤床甲回收 (CO2-ECBM) 通过使用二氧化碳注入提供了一个潜在的解决方案.
了解CH4和CO2之间的竞争性吸附对于优化CO2-ECBM至关重要.

研究的目的:

为了研究CH4和CO2混合物的竞争性吸附行为.
分析温度,压力,含水量和摩尔比对吸附的影响.
阐明控制煤层中CH4和CO2相互作用的分子层次机制.

主要方法:

采用了巨大的法典蒙特卡洛 (GCMC) 模拟.
对混合CH4和CO2气体进行了模拟.
研究了各种温度,压力,水含量和摩尔比率的吸附行为.

主要成果:

二氧化碳的竞争性吸附比CH4强得多,在较高的摩尔比率下有效地取代它.
增加的温度和含水量降低了吸附热和兰木尔参数,削弱了二氧化碳的选择性,但保持了其竞争优势.
在低压和高CO2摩尔比率下,CO2表现出最强的CH4位移潜力,在较高的CO2度下,回报率下降.

结论:

在煤层中,二氧化碳比CH4具有更高的竞争性吸附能力.
温度和水含量调节吸附动态,影响二氧化碳的排放效率.
这项研究提供了分子层面的理解,以优化CO2-ECBM技术,以提高CBM恢复.

关键词:

在CO2-ECBM中使用.煤床甲是煤层中的甲.有竞争力的吸附.在GCMC中,GCMC是GCMC.分子建模分子建模

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