溶质在超临界流体中扩散系数及其构效关系研究

项目名称： 溶质在超临界流体中扩散系数及其构效关系研究

项目编号： No.21306168

项目类型： 青年科学基金项目

立项/批准年度： 2014

项目学科： 化学工业

项目作者： 董新艳

作者单位： 浙江大学宁波理工学院

项目金额： 25万元

中文摘要： 溶质在超临界流体中的扩散系数是超临界萃取及分离装置的工程放大、流程设计以及工艺优化所必需的基础数据。因此，对扩散系数的研究十分重要。现有研究多集中于二元体系，且仅限于数据测定，对于分子间作用力及溶质构型对扩散系数的影响规律尚未得到系统阐明。为此，本课题根据溶质的分子构型选择一系列芳香化合物及黄酮类化合物作为研究对象，测定其在超临界CO2、超临界乙烷、以及夹带不同改性剂的超临界流体中无限稀释扩散系数；采用红外光谱和分子模拟相结合的研究手段深入探讨溶质在超临界流体中扩散系数的构效关系及扩散系数与分子间相互作用力相关性，从微观分子水平探究传递作用机制；在此基础上，构建关联溶质扩散系数与溶质分子结构特性的定量构效关系模型，为超临界流体技术在相关工业领域中的应用奠定坚实的理论和实践基础。

中文关键词： 扩散系数；超临界流体；构效关系；相互作用；量化计算

英文摘要： Diffusion coefficient is useful in design, scale-up and optimization of reactors and separators for supercritical fluid extraction or chromatography. Therefore, it is very important to investigate the diffusion coefficient in supercritical fluids. Current studies are mainly limited to binary systems and deal with the determination of diffusion coefficient data. The effects of intermolecular interaction and steric configuration on the diffusion coefficients have not been illustrated yet.Therefore ,in this work ,a series of aromatic compounds and flavonoids compounds are chosen according to their molecular structure, and the diffusion coefficients of the solutes in supercritical CO2 and ethane with different modifiers are measured by capillary peak broadening method,respectively.The relationship between the molecular structure of solutes and diffusion coefficients as well as the relationship between intermolecular interaction and diffusion coefficients will be investigated in depth by means of a combination of infrared spectroscopy and molecular dynamics simulation,in order to obtain better microscopic understanding the mechanism of mass transfer.The model which not only have good predictive results but also can correlate the the diffusion coefficient with the mocular structure will be expected established.Thi

英文关键词： Diffusion coefficients；supercritical fluid；Structure-property relationship；Interaction；Molecular dynamics simulation