无机微孔晶体材料的离子热合成及自发成核模拟研究

项目名称： 无机微孔晶体材料的离子热合成及自发成核模拟研究

项目编号： No.20871050

项目类型： 面上项目

立项/批准年度： 2009

项目学科： 武器工业

项目作者： 闫文付

作者单位： 吉林大学

项目金额： 36万元

中文摘要： 本项目以无机微孔晶体材料的离子热合成体系为研究对象，开展新型无机微孔晶体材料的离子热合成与表征，离子热合成体系的合成规律探索及无机微孔晶体材料的晶化机理研究。本项目取得了预期的研究结果。通过本项目的实施，在离子热条件下合成出了多种结构新颖的开放骨架材料并研究了相应的合成规律；提出了研究开放骨架晶体材料晶化机理的新思路和新策略；开发出了一种全新的以矩阵理论和图论为基础的数学方法描述无机开放骨架结构以及在晶化过程中形成的小结构碎片；研究了合成体系中水量对磷酸铝分子筛AlPO4-11的晶化过程的影响；结合理论模拟以及对晶化过程的NMR和XRD分析，提出了磷酸铝分子筛AlPO4-11的晶化过程。这些研究结果为深入研究无机微孔晶体的晶化机理，充分理解晶化过程中至关重要的模板效应以及晶化过程细节的研究奠定了坚实的基础。

中文关键词： 无机微孔晶体;离子热合成;结构导向作用;成核;理论模拟

英文摘要： In this project, we studied the ionothermal synthesis and characterization of inorganic microporous crystals, explored the regularities of the ionothermal synthesis of such materials, and investigated their crystallization mechanism. Several crystalline materials with novel open-framework structures have been ionothermally synthesized. A completely new strategy on the study of crystallization mechanism of microporous crystalline materials was provided. A new method to describe the structures of zeolites and related crystalline open-framework materials and the small building fragments formed in the crystallization process of such materials was developed on the basis of matrix theory and graph theory in mathematics. The influence of water content on the crystallization of microporous aluminophosphate AlPO4-11 was studied. By combining the simulation study and the experimental study on the crystallization process of AlPO4-11 with NMR and XRD analyses, the crystallization process of microporous aluminophosphate AlPO4-11 was proposed. The studies conducted in this project will provide a solid base for the future studies on the deeply and completely understanding the crystallization mechanism of microporous crystalline materials, the critical structure-directing effect or template effect in the formation of microporous crystals, and the details of the crystallization process.

英文关键词： Inorganic microporous crystals; ionothermal synthesis; structure-directing effect; nucleation; theoretical simulation