Computational and experimental analysis of functional materials

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The modular, integrated approach that accelerates materials discovery has the potential to identify valuable functional materials beyond our initial targets. It may also open up new types of material not readily accessed by less integrated approaches. This will generate impact over multiple sectors by helping researchers working across the full spectrum of materials types, their functions and applications, to address the current and unpredictable future needs of society.

4. Stochastic Thinking

This breadth of impact arises from the project focus on both organic and inorganic materials, and hybrids, and its integration of computation and experiment. A narrower programme would impact fewer communities. Industry in particular frames problems around function, rather than specific materials, and hence needs capability that spans materials types.

Day-one partners Johnson Matthey, NPL, Exxon, NSG, Unilever, and Ceres Power will benefit from specific technical developments, for example in complex multicomponent systems, and from new thermoelectric, ion transporting, catalytic, multiferroic, electroceramic, transparent conducting and photocatalytic materials. They have strong networks to raise the technology readiness level TRL of project outputs. These leading innovators see the potential of the integrated PG approach to accelerate materials discovery and development to meet ever more challenging performance needs: new manufacturing methods allow more advanced materials to be integrated into product design at scale, so the project vision for accelerated discovery of such materials could radically change industry strategies.

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We have a successful strategy for dissemination to large and small UK companies working in cognate areas e. Society will benefit through enhanced energy, safety and resource efficiency, and reduced environmental impacts associated with higher performance materials, enhancing quality of life. The new approach will enable replacements to be sought for materials reliant for their function on rare, toxic, or hard-to-access elements, thereby removing risk from many sectors of society and industry and creating commercial opportunities.

The training and mentoring of a cohort of at least 34 researchers expert in the integrated approach will be a competitive advantage to the UK, and a benefit to society, because these workers will apply the methods in industry and a range of academic disciplines. A summer school and project symposia will further disseminate training benefits. Publications The following are buttons which change the sort order, pressing the active button will toggle the sort order Author Name descending press to sort ascending.

Aitchison C Emulsion polymerization derived organic photocatalysts for improved light-driven hydrogen evolution in Journal of Materials Chemistry A.

Berardo E Computationally-inspired discovery of an unsymmetrical porous organic cage. Berardo E An evolutionary algorithm for the discovery of porous organic cages. Collins C Accelerated discovery of two crystal structure types in a complex inorganic phase field.

Computational and Experimental Analysis of Functional Materials -

Description Structure - property - function maps have been developed and used to prioritise synthesis of organic molecular solids for the first time, and has been published in Nature. A new concept for the identification of stable solids has been developed, and this probe structure approach used to computationally prioritise synthesis based purely on composition.

This has been published in Nature. A new method for the prediction of crystal structures has been developed. These advances are significant steps towards realising the overall vision of the project, as they allow experimental researchers to prioritise their work based on computational input. Computational guidance has been key to the development of best-in-class materials for solar hydrogen generation, reported in Nature Chemistry.

By combining experiment-led design with computational understanding, we identified a phonon glass-electron crystal oxide for thermoelectric applications. New types of lithium ion conductor have been identified. Experiment-led programmes are also yielding new concepts, such as nanostructuring of solid oxide fuel cell cathodes as reported in Nature Energy and new routes to multifunctional transparent conducting, both p-type and In-free materials of importance for both energy conservation and harvesting and information technology.

These concepts are being computationally understood in order to use them predictively. Exploitation Route In the accelerated identification of new materials in other research areas. Description Progress in developing the capability to accelerate discovery in the project has been presented at internal research prioritisation meetings at major UK and multinational companies, including the 20 participants at the Knowledge Centre for Materials Chemistry Industrial Steering Group meeting in June and September , spanning SMEs to large UK and multinational corporates.

A series of meetings to disseminate the approach have also been held with senior industrial research staff at two major companies. Both series of meetings generated interest in starting major new internal research directions for the organisations, resulting in two funded projects to accelerate internal research priorities using the project approach, and further follow-up involving visits at CTO and CIO level to gauge the potential for further and broader uptake.

Work on formaldehyde capture is being progressed to the formation of a spinout company and negotiations are currently on-going. A patent has been filed by a company on porous materials. Capability and materials developed under the project informed and shaped our leadership of the Royal Society's policy briefing to UK government on the utilisation of carbon dioxide. New solid oxide fuel cell materials emerging from the project are being evaluated with a commercial partner.

The new computational approaches developed in the project are being ported to the Hartree Centre supercomputers for industrial use in collaboration with the Centre. These approaches are now used in a Faraday Institution project. Description Collaboration wih Prof. Cooper's group provided materials. Impact None yet. Cooper's group provided materials that were then tested for oxygen evolution activity from water under visible light illumination. Collaborator Contribution Testing of the materials. Impact Materials were found not to be active.

One review is currently under submission in the area of polymer photocatalysis. Cooper's group is providing materials for tests. Collaborator Contribution Prof. Kudo's group is testing these organic materials in conjunction with metal oxides for overall water splitting. A postgraduate student will be visiting the group in Japan to perform more experiments. Cooper's group, performed measurements in Liverpool and exploring future directions.

Collaborator Contribution Synthesis of pillar[n]arene materials. McCulloch's group is studying these conjugated polymer photocatalysts via photoelectron spectroscopy in air.

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Impact One manuscript in preparation, two to follow the first study. Kazunari Domen The University of Tokyo, Japan : Preparation of heterojuctions of conjugated polymers with metal-oxides. Domen's group is providing materials for the project. Access to the Hartree supercomputers is funding through a Business for Innovators award.

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As a direct result of this collaboration NSG have committed to a 0. Cooper's group is providing materials for testing.

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Collaborator Contribution Measurement and analysis of inelastic neutron scattering data. Impact Ongoing analysis of data, likely leading to continued collaboration. Collaboration is multi-disciplinary between materials chemists and physicists. Invention Disclosure record being formulated. Collaborator Contribution PhD Students Kecheng Jie and Yujuan Zhou Carried out calculations on the properties of the molecules, such as guest selectivity, that were not available to the Chinese team. Impact Understanding structure-activity relationships in linear polymer photocatalysts for hydrogen evolution.

Sachs, R.

Sprick, D. Pearce, S. Hillman, A. Monti, A. Guilbert, N. Brownbill, S. Dimitrov, X. Shi, F. Blanc, M. Zwijnenburg, J. Nelson , J. Durrant, A. Cooper, Nat. Extended conjugated microporous polymers for photocatalytic hydrogen evolution from water. The next advances in IT will rely on advances in materials optimized for modern needs that are growing in both complexity and scale.

The vision for the next generation of IT materials should be to enable electronics with near perfect energy efficiency and achieve highly complex computations that can model biological processes for medical applications, many-body quantum systems, traffic optimization problems, and accurate climate models.

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To realize this vision, new materials for IT must exploit the laws of quantum mechanics rather than be limited by them. For example, giant magnetoresistance 82 —an effect that depends on the magnetic degrees of freedom—is widely used in computer memory MRAM. Arguably the materials with the most promise of multi-functional behavior are those with strongly interacting electrons, which can lead to enhanced coupling between different degrees of freedom.

However, these materials are the least well understood, and have a host of synthetic, characterization, and theoretical challenges. Progress in synthetic chemistry and layer-by-layer assembly has enabled the ability to design materials that respond in a prescribed way to external constraints, making it feasible to facilitate targeted functionalities by tuning their structure and composition. Technological impact of functional materials.

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A number of microelectronic and telecommunication devices involve a an accelerometer that converts mechanical constraints into an electrical signal Adapted with permission from ref. Under the MGI, world-class expertise has emerged in solving the inverse materials design problem to achieve a targeted functional response.