磁性离子液体的结构-性质关系及在化工过程强化中应用的基础研究

Magnetic Ionic Liquids (MIL) is a new class of magnetic fluid which just emerged ten years ago, and is a research hot point in chemical separation and intensification. Lower magnetic susceptibility is a key problem preventing from the development of MIL. As to the research style of "synthesis-characterization-test for an application" without theoretical investigation on their properties, in this proposal, we employ computer simulation technologies (QM/MD/QSPR) and spectrum analysis to uncover the structure, interaction and property of MIL at electronic and molecular levels and to uncover the inner relationship between micro-interaction and structure and magnetic susceptibility to establish the fundamental theories for studying MIL. We employ computer simulation to uncover the inner relationship between micro-interaction and structure and viscosity, melting point and toxity to establish the QSPR prediction models. Following the theoretical results above, we synthesize a few new MILs with high magnetic susceptibility and good physichemical properties and emoloy them in the next study of process intensification. Due to the strong response of MIL to external magnetic fields, we first propose the new conception of "Molecule Stiring" and investigate the transfer performances in a stiring tank with external magnetic fileds and without propeller, which will demonstrate the practicality of MIL in chemical process intensification.

磁性离子液体（Magnetic Ionic Liquids, MIL）是近十年才发展起来的一类新型磁性流体，当前是化工分离与过程强化领域的一个研究热点。磁化率低是目前制约MIL发展的瓶颈问题，而当前基本是“制备-表征-性能测试”的研究模式，缺少对MIL性质的理论研究，在本课题，我们将采用计算机模拟（QM/MD/QSPR）和波谱分析来研究MIL在电子和原子尺度的微观结构/作用，揭示出它们与磁化率之间的内在关系规律，建立MIL研究的科学和理论基础；同时，采用计算机模拟揭示出MIL微观结构/作用对粘度、熔点、毒性的影响规律，建立其预测它们的QSPR模型，为MIL的物性优化建立理论工具。基于上述理论结果，合成出磁化率高、物性优良的MIL，将它们运用到过程强化中；基于MIL对外磁场响应，我们提出“分子搅拌”的概念，研究MIL在 “分子搅拌”釜中的传递行为，论证MIL在过程强化中应用的可行性。

磁性离子液体（Magnetic Ionic Liquids, MIL）是近十年才发展起来的一类新型磁性流体，当前是化工分离与过程强化领域的一个研究热点。在本课题，我们采用计算机模拟和实验的方法，研究了离子液体在磁性流体改性中的应用、磁性离子液体的流变学性质、离子液体/磁性离子液体鼓泡塔中的流体力学以及磁性离子液体在柴油脱硫/聚合物降解中的应用研究等，揭示出了磁性离子液体的微观结构与宏观性质之间的关系，为未来磁性离子液体或磁性流体的制备与设计提供了理论基础；同时发现了，磁性离子液体作为溶剂/催化剂在柴油脱硫和作为催化剂在聚合物废弃物醇解中具有良好的应用前景。本研究成果为未来磁性离子液体在过程强化中的应用提供了理论和实验基础。