从地热条件下从煤中出的溶解有机物质的分子指纹和反应性演变
Zepeng Wan1,2, Peng Lu1,2, Shun Yang1,2
1State Key Laboratory of Coal Mine Disaster Dynamics and Control, Chongqing University, Chongqing 400044, China.
ACS omega
|January 19, 2026
概括
高温显著增加煤炭衍生溶解有机物 (DOM) 的释放,并改变其分子结构. 这项研究为深度采矿中煤炭DOM的热反应性和环境行为提供了关键的见解.
科学领域:
- 环境地质化学环境地质化学
- 有机地化学 有机地化学
- 煤炭科学 煤炭科学
背景情况:
- 了解煤炭衍生溶解有机物 (DOM) 的热行为对于评估其在深度采矿中的环境影响至关重要.
- 煤炭DOM的反应性和移动性受到温度的影响,影响地下环境.
研究的目的:
- 在模拟的地下条件下,研究气煤和炭灰石中煤炭衍生DOM的温度诱导释放动态和分子演变.
- 阐明不同温度 (25°C和50°C) 的煤炭DOM在分子水平上的变化.
主要方法:
- 温度控制的静态化实验.
- 多分析策略:激发发射矩阵光谱学,里埃变态离子循环子共振质谱学 (FT-ICR-MS) 和机器学习 (XGBoost-SHapley添加式解释 [SHAP]).
- 分析溶解有机碳 (DOC) 度,分子公式和结构指数 (范克列文图).
主要成果:
- 高温 (50°C) 显著增强了DOM的释放 (54%的煤炭, 52%的炭酸盐),并促进了更多的氧化,芳香和富含的化合物的产生.
- FT-ICR-MS揭示了分子公式和O/C比率的大幅增加,Van Krevelen分析表明50°C的脂质和素样结构转向脂质和素样结构.
- SHAP分析确定了热生成化合物的关键分子预测因素,而质量差网络分析则突出了氧化和脱基化作为主要的转化途径.
结论:
- 温度是控制煤炭衍生DOM在地下环境中的释放和结构演变的关键因素.
- 该研究提供了分子层面的洞察力,了解煤炭DOM的反应性和流动性,这对于了解深度采矿中的环境风险至关重要.
- 这些发现有助于预测煤炭DOM在地质环境中的命运和运输.
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