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

功能性多孔高分子材料的合理设计：进化算法和多尺度建模

• 批准号: EP/P005543/1
• 负责人: Jenny Nelson
• 金额: $ 82.97万
• 依托单位: Imperial College London
• 依托单位国家: 英国
• 项目类别: Research Grant
• 财政年份: 2016
• 资助国家: 英国
• 起止时间: 2016 至 无数据
• 项目状态: 已结题
• 来源: https://gtr.ukri.org/projects?ref=EP%2FP005543%2F1
• 关键词: Rational; design; functional; porous; macromolecular

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.

这项提议寻求开发一套建模方案来设计、表征和发明用于分子捕获、分离和检测的大分子材料。该方法结合了对目标材料的结构、动态、电子和光学属性的多尺度建模和进化算法(EA)方法来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期间要优化的适应度参数，而多尺度建模和与实验的比较允许对所提议的结构进行评估。作为与技术相关的材料系统的例子，我们将首先研究用于分子分离的膜，包括小分子分离和海水淡化。然后，这些方法将适用于其他应用，特别是用于光催化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。一个辅助目标是评估EA方法作为材料发现工具的作用。

项目成果

Computational screening for nested organic cage complexes

• DOI: 10.1039/c9me00085b
• 发表时间: 2020-01-01
• 期刊: MOLECULAR SYSTEMS DESIGN & ENGINEERING
• 影响因子: 3.6
• 作者: Berardo, Enrico;Greenaway, Rebecca L.;Jelfs, Kim E.
• 通讯作者: Jelfs, Kim E.

Overcoming the Limitations of Transient Photovoltage Measurements for Studying Recombination in Organic Solar Cells

• DOI: 10.1002/solr.201900581
• 发表时间: 2020-03-20
• 期刊: SOLAR RRL
• 影响因子: 7.9
• 作者: Azzouzi, Mohammed;Calado, Philip;Nelson, Jenny
• 通讯作者: Nelson, Jenny

Nonradiative Energy Losses in Bulk-Heterojunction Organic Photovoltaics

• DOI: 10.1103/physrevx.8.031055
• 发表时间: 2018-09-07
• 期刊: PHYSICAL REVIEW X
• 影响因子: 12.5
• 作者: Azzouzi, Mohammed;Yan, Jun;Nelson, Jenny
• 通讯作者: Nelson, Jenny

Reconciling models of interfacial state kinetics and device performance in organic solar cells: impact of the energy offsets on the power conversion efficiency.

• DOI: 10.1039/d1ee02788c
• 发表时间: 2022-03-16
• 期刊: Energy & environmental science
• 影响因子: 32.5
• 作者: Azzouzi M;Gallop NP;Eisner F;Yan J;Zheng X;Cha H;He Q;Fei Z;Heeney M;Bakulin AA;Nelson J
• 通讯作者: Nelson J

Structurally Diverse Covalent Triazine-based Framework Materials for Photocatalytic Hydrogen Evolution from Water

用于光催化水中析氢的结构多样的共价三嗪基框架材料

• DOI: 10.26434/chemrxiv.8938211
• 发表时间: 2019
• 作者: Cooper A