基于离子液体结合溶剂萃取法构建焦煤大分子结构模型  

Structural Modeling of Coking Coal Macromolecules Based on Ionic Liquid Combined with Solvent Extraction Method

作　　者：岳倩南 雷昭[1] YUE Qian-nan;LEI Zhao(College of Chemistry and Chemical Engineering,Anhui University of Technology,Maanshan 243000,China)

机构地区：[1]安徽工业大学化学与化工学院,安徽马鞍山243000

出　　处：《安徽化工》2025年第1期80-83,153,共5页Anhui Chemical Industry

摘　　要：为了深入解析焦煤的大分子结构特征,采用[Bmim]Cl离子液体对脱灰焦煤进行预处理,然后使用丙酮、四氢呋喃、吡啶和CS2/丙酮溶剂对[Bmim]Cl预处理煤样进行分级萃取实验,并进行萃取率、红外光谱仪和热解-气相色谱-质谱联用仪(Py-GC/MS)等表征手段,然后采用反应力场分子动力学模拟方法对残煤分子结构进行自组装,利用ReaxFF-MD模块中的Bood boost功能,获得焦煤大分子骨架结构。研究结果显示:[Bmim]Cl预处理煤样的总萃取率达到27.07%,与焦煤的挥发分最为接近,说明经过[Bmim]Cl预处理后进行分级萃取没有破坏煤的大分子结构;焦煤大分子骨架结构的分子式为C_(224)H_(152)N_(4)O_(9)S,对其结构进行不断调整优化,得到最低能量构型;最后从元素分析方面验证该模型的合理性;构建的焦煤大分子骨架结构模型包含的芳香环数主要分布在1-4环,包括3个苯、7个萘、5个蒽和1个菲,芳香环之间以脂肪桥键、醚键等弱键联结;焦煤模型的元素分析与实验值误差均在5%以内,进一步说明了模型的可靠性。In order to deeply characterize the macromolecular structure of the coking coal,[Bmim]Cl ionic liquid were used to pretreat the demineralized coking coal. And then, solvents of acetone, tetrahydrofuran, pyridine and CS2/ acetone were used to extract the demineralized coking coal. The extraction rate, infrared spectrometer and pyrolytic-gas chromatography mass spectrometry (Py-GC/MS) gas were used in experiments. The molecular structure of residual coal was self-assembled by using the reaction force field molecular dynamics simulation method, in which the Bood boost function in ReaxFF mod⁃ ule was used to accelerate the reaction process. The results showed that the total extraction rate of [Bmim]Cl combined with conventional solvent was 27.07%, and was close to the volatiles of coking coal, which indicated that the molecular struc⁃ ture of coal was not destroyed by using the [Bmim]Cl ionic liquid extraction combined with conventional solvent extraction. The molecular formula of the coking coal macromolecular backbone structure is C_(224)H_(152)N_(4)O_(9)S, and its structure was continu⁃ ously adjusted and optimized to obtain the lowest energy configuration. The rationality of the proposed coking coal structure model was verified by elemental analysis. The errors of element analysis and experimental values of the coking coal model were all lower than 5%, which indicated the reliability of the proposed coking coal structure model.

关 键 词：煤 萃取 Py-GC/MS REAXFF 大分子结构 

分 类 号：TQ530[化学工程—煤化学工程]