Ionic Liquids in the Synthesis and Tuning of Porous Materials: Knowledge-based Design of Properties Using a Combined Experimental and Theoretical Approach

该项目是PD博士Angret Stark（莱比锡表面改性研究所）和Barbara Kirchner教授博士（波恩大学）之间的双边项目。因此，实验学家和理论家的专业知识结合起来了。本项目的研究重点1是离子液体作为溶剂和结构导向剂在沸石合成中的应用。其目标是了解分子水平上的主导和支配相互作用，有助于理解溶剂化和结晶机制，从而导致所得骨架几何形状的高选择性。RF 2研究了离子液体在约束条件下（即在多孔材料中）的性质。其目的是提供一个详细的知识的界面结构和多孔无机材料和离子液体之间的相互作用，导致偏离散装液体性质（密度，熔点等）。研究将系统地进行，包括一系列的同系物的离子液体中的阳离子，阴离子或阳离子取代基连续改变。在RF 1中，我们将把我们以前的研究从AlPO扩展到SAPO，MAPO，最终到真正的沸石在RF 2中，我们将研究离子液体的性质和取向与离子液体结构的关系（同系物系列）、载体的性质（孔径、几何形状、化学组成）和离子液体负载。此外，还将研究不同类型支撑体的孔隙填充机理。IL的哪些结构特征（阳离子类型、阳离子取代基、阴离子类型）影响所得框架类型？哪些交互类型占主导地位？2. IL可以被设计成产生新的框架结构吗？3.矿化剂的作用是什么，它可以被IL功能取代吗？4.（低压）离子交换合成可以在连续合成方案中转换吗？5.限制对IL的物理化学性质有什么影响？6.限制如何影响IL的方向？7.与本体液体相比，IL结构（即其阴离子、阳离子、阳离子取代基）如何影响限制中的取向？8.孔填充机制是否依赖于IL？

This project is a bilateral project between PD Dr. Annegret Stark (Leibniz-Institute of Surface Modification, Leipzig) and Prof. Dr. Barbara Kirchner (Universität Bonn). The expertise of experimentalists and theoreticians is hence combined. Research focus 1 (RF 1) of this project is concerned with the investigation of ionic liquids (ILs) as solvents and structure-directing agents in the synthesis of zeolites. It is the goal to understand the prevailing and governing interactions on molecular level, contributing to an understanding of the solvation and crystallisation mechanism leading to high selectivities in the resulting framework geometry. RF 2 investigates the properties of ILs in confinement, i.e. in porous materials. The aim is to provide a detailed knowledge of the interfacial structure and interactions between porous inorganic materials and ILs, leading to deviations from bulk liquid properties (density, melting point etc.). Investigations will be carried out systematically, including series of homologues of ILs where the cation, the anion or the cation substituent are successively altered. In RF 1, we will extend our prior studies from AlPOs to SAPOs, MAPOs and finally to true zeolites (aluminosilicates), to shed light into the limits of ionothermal zeolite synthesis regarding precursors, ionic liquid types and resulting framework types.In RF 2, we will investigate the properties and orientation of the IL in confinement in dependence of the ionic liquid structure (homologues series), the nature of the support (pore size, geometry, chemical composition) and the ionic liquid loading. Furthermore, the pore filling mechanism with respect to the type of support will be studied.The following research questions are in the centre of the project:1. Which structural features of the IL (type of cation, cation substituent, type of anion) affect the resulting framework type? Which interaction types prevail? 2. Can the IL be designed to generate new framework structures?3. What is the role of the mineralizer and can it be substituted by an IL function?4. Can the (low pressure) ionothermal synthesis be converted in a continuous synthesis protocol?5. What is the effect of the confinement on the physicochemical properties of the IL?6. How does the confinement affect the orientation of the IL?7. How does the IL constitution (i.e. its anion, cation, cation substituent) affect the orientation in confinement, compared to the bulk liquid?8. Is the pore filling mechanism dependent on the IL?