卟啉类离子液体的熔点及萃取Sr2+效率的理论研究

项目名称： 卟啉类离子液体的熔点及萃取Sr2+效率的理论研究

项目编号： No.U1204209

项目类型： 联合基金项目

立项/批准年度： 2013

项目学科： 物理化学

项目作者： 绪连彩

作者单位： 郑州轻工业学院

项目金额： 30万元

中文摘要： 卟啉类离子液体因具有良好的流动性、高导电率、与固体卟啉类似的光学性质，在太阳能电池、电化学电池、金属离子萃取等领域有潜在的应用。本项目首先采用量子化学方法计算实验上已报导的卟啉类离子液体、液态卟啉的几何结构，并用微正则系综法计算它们的熔点，与实验值对比得到计算值与测量值之间的校正系数；其次设计系列对称的和不对称的卟啉类离子液体，预测它们的熔点，从理论上筛选出一些室温离子液体。最后采用分子动力学方法分别模拟卟啉类离子液体、以液态卟啉为萃取剂的普通离子液体及以冠醚为萃取剂的普通离子液体萃取Sr2+的效率，评价卟啉类离子液体萃取金属离子Sr2+性能的优劣。本项目预期为卟啉类离子液体的实验合成提供理论依据，为卟啉类离子液体在金属离子萃取、有机太阳能电池、电化学电池等领域的应用提供理论线索。

中文关键词： 离子液体；熔点；分子动力学模拟；原子扩散系数分布；密度泛函理论

英文摘要： Porphyrin ionic liquids with high fluidity, high conductivity, as well as similar spectral properties to solid porphyrin have potential applications in many fields, such as solar cells, electrochemical cells, metal ion extraction and so on. Firstly, The geometries of the porphyrin Ionic Liquids, liquid porphyrin complexes are optimized by quantumn methods, and their melting point are calculated by microcanonical ensemble method, the scaled factor is available through the comparison with experimental values; Sencondly, a serial of room temperature porphyrin ionic liquids with asymmetric and symmetric structures are choosed and optimized by predicting their melting point. Finally, molecular dynamic are adopted to investigate the extraction behaviors of Sr2+ by porphyrin ionic liquids, common ionic liquid with liquid porphyrin as extractant and common ionic liquid with crown ether as extract, respectively, and the extraction capacity by porphyrin ionic liquid will be evalued. This project will give some insight into experimental synthesis of porphyrin ionic liquids, and also can provide some insight into some applications such as metal extraction, organic solar cell and electrochemical cell.

英文关键词： ionic liquid；melting point；molecular dynamic simulation；the distribution of atom's diffusion coefficient；density fuctional theory