Rational design of functional porous macromolecular materials: Evolutionary algorithms and multiscale modelling
Lead Research Organisation:
Imperial College London
Department Name: Physics
Abstract
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.
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.
Publications
Yang Y
(2017)
Emergent Properties of an Organic Semiconductor Driven by its Molecular Chirality.
in ACS nano
Santolini V
(2017)
Topological landscapes of porous organic cages.
in Nanoscale
Guilbert AAY
(2017)
Quantitative Analysis of the Molecular Dynamics of P3HT:PCBM Bulk Heterojunction.
in The journal of physical chemistry. B
Azzouzi M
(2018)
Nonradiative Energy Losses in Bulk-Heterojunction Organic Photovoltaics
in Physical Review X
Rice B
(2018)
Polaron States in Fullerene Adducts Modeled by Coarse-Grained Molecular Dynamics and Tight Binding.
in The journal of physical chemistry letters
Miklitz M
(2018)
pywindow: Automated Structural Analysis of Molecular Pores.
in Journal of chemical information and modeling
Jelfs K
(2018)
STK: A Python Toolkit for Supramolecular Assembly
Sachs M
(2018)
Understanding structure-activity relationships in linear polymer photocatalysts for hydrogen evolution.
in Nature communications
Wilbraham L
(2018)
High-Throughput Screening Approach for the Optoelectronic Properties of Conjugated Polymers.
in Journal of chemical information and modeling
Turcani L
(2018)
stk : A python toolkit for supramolecular assembly
in Journal of Computational Chemistry
Berardo E
(2018)
An evolutionary algorithm for the discovery of porous organic cages
in Chemical Science
Sprick R
(2018)
Maximising the hydrogen evolution activity in organic photocatalysts by co-polymerisation
in Journal of Materials Chemistry A
Greenaway RL
(2018)
High-throughput discovery of organic cages and catenanes using computational screening fused with robotic synthesis.
in Nature communications
Turcani L
(2018)
Machine Learning for Organic Cage Property Prediction
in Chemistry of Materials
Jelfs K
(2018)
pywindow: Automated Structural Analysis of Molecular Pores
Berardo E
(2018)
Computationally-inspired discovery of an unsymmetrical porous organic cage.
in Nanoscale
Turcani L
(2018)
STK: A Python Toolkit for Supramolecular Assembly
Eisner FD
(2019)
Hybridization of Local Exciton and Charge-Transfer States Reduces Nonradiative Voltage Losses in Organic Solar Cells.
in Journal of the American Chemical Society
Greenaway R
(2019)
From Concept to Crystals via Prediction: Multi-Component Organic Cage Pots by Social Self-Sorting
in Angewandte Chemie
Szumska AA
(2019)
Symmetry based molecular design for triplet excitation and optical spin injection.
in Physical chemistry chemical physics : PCCP
Vezie M
(2019)
Impact of Marginal Exciton-Charge-Transfer State Offset on Charge Generation and Recombination in Polymer:Fullerene Solar Cells
in ACS Energy Letters
Azzouzi M
(2019)
Analysis of the Voltage Losses in CZTSSe Solar Cells of Varying Sn Content.
in The journal of physical chemistry letters
Meier CB
(2019)
Structurally Diverse Covalent Triazine-Based Framework Materials for Photocatalytic Hydrogen Evolution from Water.
in Chemistry of materials : a publication of the American Chemical Society
Salerno F
(2019)
The influence of nitrogen position on charge carrier mobility in enantiopure aza[6]helicene crystals.
in Physical chemistry chemical physics : PCCP
Azzouzi Mohammed
(2019)
Factors Controlling Open-Circuit Voltage Losses in Organic Solar Cells
in TRENDS IN CHEMISTRY
Guilbert A
(2019)
Mapping Microstructural Dynamics up to the Nanosecond of the Conjugated Polymer P3HT in the Solid State
in Chemistry of Materials
Greenaway RL
(2019)
From Concept to Crystals via Prediction: Multi-Component Organic Cage Pots by Social Self-Sorting.
in Angewandte Chemie (International ed. in English)
Moia D
(2019)
Design and evaluation of conjugated polymers with polar side chains as electrode materials for electrochemical energy storage in aqueous electrolytes
in Energy & Environmental Science
Davydov AV
(2019)
Predicting synthesizability.
in Journal of physics D: Applied physics
Kaienburg P
(2020)
How solar cell efficiency is governed by the aµt product
in Physical Review Research
Moia D
(2020)
The Effect of the Dielectric Environment on Electron Transfer Reactions at the Interfaces of Molecular Sensitized Semiconductors in Electrolytes
in The Journal of Physical Chemistry C
Rezasoltani E
(2020)
Correlating the Phase Behavior with the Device Performance in Binary Poly-3-hexylthiophene: Nonfullerene Acceptor Blend Using Optical Probes of the Microstructure
in Chemistry of Materials
Miklitz M
(2020)
Computational discovery of molecular C60 encapsulants with an evolutionary algorithm.
in Communications chemistry
Woods D
(2020)
Side-chain tuning in conjugated polymer photocatalysts for improved hydrogen production from water
in Energy & Environmental Science
Lubert-Perquel D
(2020)
Structure Dependence of Kinetic and Thermodynamic Parameters in Singlet Fission Processes.
in The journal of physical chemistry letters
Hamid Z
(2020)
Influence of Polymer Aggregation and Liquid Immiscibility on Morphology Tuning by Varying Composition in PffBT4T-2DT/Nonfullerene Organic Solar Cells
in Advanced Energy Materials
Azzouzi M
(2020)
Overcoming the Limitations of Transient Photovoltage Measurements for Studying Recombination in Organic Solar Cells
in Solar RRL
Berardo E
(2020)
Computational screening for nested organic cage complexes
in Molecular Systems Design & Engineering
Yuan Q
(2020)
Molecular generation targeting desired electronic properties via deep generative models.
in Nanoscale
Ning G
(2021)
Organic cage inclusion crystals exhibiting guest-enhanced multiphoton harvesting
in Chem
Eisner F
(2021)
Color-tunable hybrid heterojunctions as semi-transparent photovoltaic windows for photoelectrochemical water splitting
in Cell Reports Physical Science
Eisner F
(2021)
Emissive Charge-Transfer States at Hybrid Inorganic/Organic Heterojunctions Enable Low Non-Radiative Recombination and High-Performance Photodetectors
in Advanced Materials
Schmidt J
(2021)
Computational Screening of Chiral Organic Semiconductors: Exploring Side-Group Functionalization and Assembly to Optimize Charge Transport
in Crystal Growth & Design
Hillman SAJ
(2022)
Why Do Sulfone-Containing Polymer Photocatalysts Work So Well for Sacrificial Hydrogen Evolution from Water?
in Journal of the American Chemical Society
Azzouzi M
(2022)
Reconciling models of interfacial state kinetics and device performance in organic solar cells: impact of the energy offsets on the power conversion efficiency.
in Energy & environmental science
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 |