不同等级的煤的分子结构特征
Xiulin Shang1, Zhongqi Wei1, Di Tang1
1School of Chemical and Environmental Engineering, China University of Mining and Technology-Beijing, Haidian District, Ding No.11 Xueyuan Road, Beijing, 100083, People's Republic of China.
Journal of molecular modeling
|January 13, 2025
概括
这项研究揭示了煤炭是如何工作的.
科学领域:
- 煤炭科学 煤炭科学
- 分子建模分子建模
- 材料化学 材料化学
背景情况:
- 了解煤炭的分子结构是其有效利用的关键.
- 研究的长火焰 (DLT),焦化 (YQ) 和炭化 (TX) 煤.
- 采用了元素分析,FTIR,固态13CNMR和XPS技术.
研究的目的:
- 探索不同类型的煤炭分子结构特征.
- 根据实验数据构建和优化煤炭分子模型.
- 为了将结构变化与煤炭转化程度相关联.
主要方法:
- 使用ChemDraw,ACD/CNMR预测器和gNMR进行二维平面煤结构构造.
- 在Materials Studio 2020中通过COMPASS II力场进行几何优化.
- 使用无形细胞模块构建3D分子模型.
主要成果:
- 确定了DLT (C193H178N2O47),YQ (C201H179N3O30S) 和TX (C198H118N2O10) 的分子公式.
- 观察到环替代的减少,长长的阿里法链的减少,以及随着变形的增加而增加的分支链.
- 发现芳乙烯的增加,初始降低,然后增加酸,碳酸基的消失,以及类型 (pyrrole,pyridine) 的转变.
结论:
- 建立了长火焰,焦炭和炭酸煤的独特分子结构.
- 证明了转化对煤炭异质和芳香结构的影响.
- 提供了关于功能组和物种在联盟期间的演变的见解.
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