煤炭分子扩散特性在奇煤矿中的分子模拟
Jingxue Yan1,2, Baoshan Jia1,2, Baogang Liu1
1College of Safety Science and Engineering, Liaoning Technical University, Fuxin 123000, China.
Molecules (Basel, Switzerland)
|October 14, 2023
概括
高温有助于煤床甲 (CBM) 扩散,而高压和含水量阻碍了它. 这项研究揭示了改善CBM提取的分子扩散机制.
科学领域:
- 地球科学 地球科学 地球科学
- 材料科学 材料科学 材料科学
- 化学工程是化学工程的重要组成部分.
背景情况:
- 煤床甲 (CBM) 提取对于能源供应至关重要.
- 了解煤炭中的气体扩散是优化CBM回收的关键.
- 目前对气体扩散的分子层次洞察力有限.
研究的目的:
- 研究压力,温度和水含量对甲 (CH4) 和二氧化碳 (CO2) 在煤炭中扩散的分子水平的影响.
- 阐明控制煤炭中气体扩散的微观机制.
- 为提高CBM提取效率提供理论基础.
主要方法:
- 使用分子动力学 (MD) 和吉布斯集团蒙特卡洛 (GCMC) 模拟.
- 在非膨胀的煤炭宏分子结构中模拟CH4和CO2的扩散.
- 在不同压力 (100 kPa-10 MPa),温度 (293.15-313.15 K) 和含水量 (1-5%) 下分析的气体扩散.
主要成果:
- 温度升高显著提高了气体扩散速率.
- 高压阻碍了煤炭基层内CH4和CO2的扩散.
- 在煤炭模型中,较高的水含量明显降低了气体扩散流动性.
结论:
- 温度是促进煤炭中气体扩散的主要因素.
- 压力和含水量作为气体扩散的抑制因素.
- 通过管理这些关键参数,研究结果支持改进CBM提取策略.
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