实验调查和ReaxFF模拟在不同级别的煤大分子联合过程中孔状结构演变机制
Wu Li1,2,3, Minrui Cui4,5, Jin Li4,5
1Key Laboratory of Coalbed Methane Resource and Reservoir Formation Process, Ministry of Education, China University of Mining and Technology, Xuzhou, China. liwu@cumt.edu.cn.
Scientific reports
|December 27, 2024
概括
煤炭热解会改变大型有机分子的孔隙结构. 微孔体积和表面积随着煤层的变化而变化,影响煤矿库的发展.
科学领域:
- 地质化学 地质化学
- 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:
- 煤炭热解显著改变了大型有机分子的孔隙结构.
- 了解这些变化对于优化煤炭利用和水库管理至关重要.
研究的目的:
- 为了研究不同级别的煤炭在热解过程中煤炭大分子中孔隙结构的演变.
- 为了提高准确性,将模拟热解结果与实验测量相关联.
主要方法:
- 构建了9个代表不同煤层的宏分子结构模型.
- 使用Materials Studio的Forcite模块进行几何优化和化动力学模拟.
- 使用阿姆斯特丹建模套件 (AMS) 模拟煤炭热解的ReaxFF-MD模拟.
主要成果:
- 微孔体积和特定表面积随着煤炭等级的增加而减少,但需要注意例外情况.
- 在热解过程中,与碳和氧与碳的比率下降,在模拟和实验中一致.
- 毛孔体积和特定表面积显示出最初的减少,然后在热解过程中增加.
- 较大的孔径,超过甲分子直径,在低至中高等级的煤炭模型中普遍存在.
结论:
- 煤层和热解条件显著影响大分子孔结构.
- 模拟提供了关于煤炭储库中孔隙形成和演变的宝贵见解.
- 这些发现有助于理解煤炭在能源应用和碳捕获方面的特性.
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