Rational design of functional porous macromolecular materials: Evolutionary algorithms and multiscale modelling

该提案旨在制定一套建模协议，以设计、表征和发明用于分子捕获、分离和检测的高分子材料。该方法将目标材料的结构，动态，电子和光学特性的多尺度建模与进化算法（EA）方法相结合，以选择具有优化功能的材料设计。微观建模将提供化学和物理结构之间的关系以及在EA期间优化的适应性参数，而多尺度建模和与实验的比较允许对拟议结构进行评估。作为技术相关材料系统的例子，我们将首先研究用于分子分离的膜，包括小分子分离和脱盐。然后，该方法将适用于其他应用，特别是用于光传感和光学传感的多孔聚合物材料，以及基于共轭聚合物的离子传感器。一个辅助目的是评估EA方法作为材料发现的工具。

This proposal seeks to develop a set of modelling protocols to design, characterize and invent macromolecular materials for molecular capture, separation and detection. The approach combines multi-scale modelling of the structural, dynamic, electronic and optical properties of the target materials with an evolutionary algorithm (EA) approach to the selection of material designs with optimised functionality. Microscopic modelling will provide the relationship between chemical and physical structure and the fitness parameters to be optimized during the EA, while multi-scale modelling and comparison with experiment allow evaluation of the proposed structures. As examples of technologically relevant material systems, we will first study membranes for molecular separations, including small molecule separation and desalination. The methods will then be adapted to other applications, specifically porous polymer materials for photocatalysis and optical sensing, and conjugated polymer based ion sensors. An ancillary aim is to evaluate the EA approach as a tool for materials discovery.