CAREER: Synthesis and Modeling of Novel Mesoporous Materials

本研究将集中于开发可作为氧化催化剂的介孔材料。半刚性有机低聚物将作为结构导向剂用于新型介孔材料的合成。低聚模板可以采用各种规则的几何形状，并且可以分析所得的结晶氧化物结构。根据这些观察结果，将开发一种能够描述溶胶-凝胶模板基本分子特征的广义合成模型。影响筛形成的具体分子相互作用将使用分子动力学和量子力学技术进行研究。先进的溶胶-凝胶处理技术，如微波加热、超临界二氧化碳模板萃取和超声波混合的影响也将被检查。教育计划包括一整套教学设备的发展，这些教学设备将提高低水平的认知技能。随着氧化处理已成为制药、芳香化学品、食品添加剂、聚合物前体和杀虫剂生产中的关键反应步骤，氧化催化剂的发展具有重要意义。新材料的分子模型和先进的加工技术的发展可以扩大高选择性介孔催化剂的数量，可用于生产特种化学品。

This research will focus on developing mesoporous materials that can be used as oxidation catalysts. Semi-rigid organic oligomers will be used as structure-directing agents in the synthesis of novel mesoporous materials. The oligomeric templates can adopt various regular geometries, and the resultant crystalline oxide structures can be analyzed. From these observations a generalized synthesis model that can describe the essential molecular characteristics of a sol-gel template will be developed. The specific molecular interactions affecting sieve formation will be studies using molecular dynamics as well as quantum mechanical techniques. The effects of advanced sol-gel processing techniques, such as microwave heating, supercritical carbon dioxide template extraction, and ultrasonic mixing will also be examined. An educational plan includes the development of an ensemble of teaching devices that will enhance low-level cognitive skills. The development of oxidation catalysts is important, as oxidation processing have become critical reaction steps in the production of pharmaceuticals, aroma chemicals, food additives, polymer precursors, and insecticides. The novel materials molecular modeling, and advanced processing techniques developed could expand the number of highly selective mesoporous catalysts available for the production of specialty chemicals.