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

Lead Research Organisation: Imperial College London
Department Name: Physics


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.

Planned Impact

The research promises to bring impact in the areas of: economy, people, knowledge and society.
Regarding economic impact, the first application area is the design of membranes for separation of small molecules, hydrocarbons and biofuels and for desalination. Low cost and low energy separation methods are of high economic relevance to the conventional and renewable fuels industry while water purification and desalination is one of a major global challenge. The need for the research in this area is clearly expressed by the project's industrial partner, BP International. BP have committed six days of expert advice to the project to guide the research in technologically relevant directions.
In the case of commercialisable knowhow resulting from the proposal, Imperial Innovations are available to provide assistance on patent applications and licensing of intellectual property. Further follow on research funding in this area may be sought via the BP funded International Centre for Advanced Materials (BP-ICAM), a $100M, 10 year research programme, within which Imperial College is the centre of the Separations research theme.
The application area of porous polymer materials for photocatalysis is highly relevant to future technologies for conversion and storage of solar energy and so to the future energy economy. The area of organic semiconductors for sensing applications is relevant especially to applications in healthcare, but the mechanism of ion capture and transport in polymer materials is a key challenge area in solid electrolytes for future batteries and again impacts on the future energy economy. For both of these longer range application areas, routes to longer term commercial impact are available via the investigators project partners and their networks of industrial collaborators.
As well as the potential commercial applications of materials, the research brings economic impact through the development of computational modelling, which is reported to have a significant positive economic benefit for the UK. Computational screening of macromolecules is likely to play an increasing role in the future.
The project will provide specialist training in novel computational method development and materials modelling techniques for two talented post-doctoral researchers and four collaborating PhD students. The RAs will become qualified to bid for independent academic position and set up independent research activities. The application areas selected for this research underpin several challenges currently facing the energy sector, offering valuable experience to the young researchers. Employment opportunities in the energy sector and especially the future sources of energy are growing strongly and skilled engineers and scientists will be badly needed. This grant has the potential to reinforce UK leadership in advanced materials and has the potential to reinforce UK industrial competitiveness.

Regarding social impact, this project has potential long-term impact on society by delivering solutions for the energy transition from fossil fuels to biofuels, and providing the basis for improved energy storage materials and technologies, and a contribution to the challenge of securing clean water. Designing membranes for water purification and desalination can help to provide access to clean water worldwide and reduce drastically mortality. Designing new functional macromolecular materials for solar energy conversion can combine low environmental impact, high throughput processing and low cost unlike photoactive materials used in existing technologies. These advantages could contribute to an acceleration of carbon savings as well as an acceleration of the worldwide energy transition due to availability and possible low cost. Through links the Imperial Energy Futures Lab and the Grantham Institute for Climate Change, the investigators are well placed to translate the research findings into potential impact on energy policy.


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Description We have developed methods for the identification of molecular materials with particular properties through analysis of the molecular structure and the crystalline packing of the components, i.e. tools that could be used in computational materials discovery. We continue to use these in the course of this ongoing project.

We have also developed a method to infer the effect of a mixed solvent environment on interfacial charge transfer e.g. in photocatalytic materials. This theoretical method is relevant to a wider range of applications.
Exploitation Route Design tools in commercial chemical materials design.
Methodology for academic research.
Sectors Chemicals,Digital/Communication/Information Technologies (including Software),Electronics,Energy,Environment

Description Contribution to briefing commentary on Hydrogen
Geographic Reach Europe 
Policy Influence Type Participation in a guidance/advisory committee
Impact the briefing helped to inform policy makers and public about the potential for a growing hydrogen economy in Europe. My experience in the project informed my contribution.
URL https://easac.eu/fileadmin/PDF_s/reports_statements/Hydrogen_and_Synthetic_Fuels/EASAC_Hydrogen_Comm...
Description Application Targeted and Integrated Photovoltaics - Enhancing UK Capability in Solar
Amount £5,991,738 (GBP)
Funding ID EP/T028513/1 
Organisation Engineering and Physical Sciences Research Council (EPSRC) 
Sector Public
Country United Kingdom
Start 07/2020 
End 06/2025
Description Designing conjugated polymers for photocatalysis and ion transport (CAPaCITy)
Amount € 2,300,000 (EUR)
Funding ID 742708 
Organisation European Research Council (ERC) 
Sector Public
Country Belgium
Start 10/2017 
End 09/2022