褐煤中含氧官能团和孔隙结构的持水机制研究与持水结构模型簇构筑

Aimming at the basic science problem in the process of dehydration and efficient utilization of lignite- - -cognizing about the occurrence form of water in lignite and chem-physical functional mechanism, MengDong old lignite is selected as research object in the project. The main study route is analyzing deeply the oxygen functional groups and pore structure, and the chem-physical functional mechanism. According to the composition and structure characteristics of lignite, the study undertakes using a variety of characterization and the calculation methods from four levels - - - - the in-situ analysis, separation and characterization, model building, numerical simulations. The characteristics and holding water performance of oxygen functional groups and pore structures will be studied. The occurrence form of water will be simulated using theoretical calculation; The analog computation platform about water occurrence characteristics and chem-physical functional mechanism in coal will be improved; The construction methods of complex organic molecule structure models in coal will be established; The holding water structural model cluster of lignite with statistical significances will be constructed; The holding water mechanism of surface oxygen functional groups will be clarified; According to the pore structure characteristics, the adsorption properties of water in them will be characterized using the carbon nanotubes as a model. The functionalized carbon nanotubes by hydroxyl and carboxyl groups will be prepared. Their holding water performance and the chem-physical functional mechanism with water will be revealed. The study results will solve dehydration and stability problems and provide theoretical basis for large-scale dehydration and efficient utilization.

针对褐煤脱水提质和高效利用的基础科学问题- - - - 褐煤中水分赋存状态及其化学物理作用机制的认知，本项目以蒙东地区年老褐煤为研究对象，以褐煤中含氧官能团和孔隙结构的深度剖析及其与水的物理化学作用为研究主线，根据褐煤的组成、结构特点，从原位分析、分离表征、模型构筑、计算模拟四个层次，采用多种表征手段与计算方法相结合，研究褐煤中含氧官能团和孔隙结构特征和持水性能。采用理论计算模拟褐煤中水的赋存状态；完善和发展研究煤中水赋存特征及物理化学作用机制的模拟计算平台；建立煤中复杂有机分子结构模型构筑的方法；构建具有统计意义的褐煤持水结构模型簇；阐明褐煤中表面含氧官能团的持水机制；针对褐煤中孔隙结构特点，采用碳纳米管作为模型，表征水在其中的吸附性能，制备羧基和羟基功能化碳纳米管，揭示其持水性能和物理化学作用机理。从而从源头上解决褐煤脱水和稳定性问题，为褐煤大规模脱水提质、高效利用提供理论依据。

针对褐煤脱水提质和高效利用的基础科学问题----褐煤中水分赋存状态及其化学物理作用机制的认知，本项目以蒙东胜利褐煤为研究对象，原位分析了褐煤的持水结构特征，建立煤中复杂有机大分子结构模型构筑的方法，搭建了研究煤中水赋存特征及物理化学作用机制的模拟计算平台。采用理论与实验研究相结合的方法，分别从褐煤中腐殖酸以及合成和构建模型化合物的角度，阐明了褐煤中表面含氧官能团的赋存特征和持水机制；查明了褐煤中孔隙结构特征，制备了羧基功能化和羟基功能化碳纳米管，明晰了其赋存特征和持水机制；通过分级多步萃取获得褐煤中小分子结构信息，构建了胜利褐煤物理结构模型；采用多种表征手段与理论计算相结合的方法，构建了具有统计意义的典型褐煤分子结构片段和孔隙结构模型簇，揭示了褐煤与水的物理化学作用机制，提出赋存水的分类。该研究从源头上解决褐煤脱水和稳定性问题，为褐煤大规模脱水提质、高效利用提供理论依据。