INFUSE: Interface with the Future - Underpinning Science to Support the Energy transition
Lead Research Organisation:
IMPERIAL COLLEGE LONDON
Department Name: Materials
Abstract
Climate Change is the single biggest threat to present and future generations: to meet the ambitious targets for net zero CO2 set out by the UK government and in line with Paris Climate Agreement requires technological mobilization on an unprecedented scale - with action required in rapid development and deployment of new approaches. A paradigm shift in the UK's research and development capabilities is needed to reduce time to market for novel and sustainable solutions for energy production and consumption. Successful rapid translation requires partnership between academia and industry, with a shared vision and commitment.
Proposed technological strategies for CO2 reduction - either at source (you don't produce it) or post combustion mitigation (you capture and use it) - have limitations in efficiency, stability or lifetime associated with the behaviour of material interfaces in the systems, and how these interfaces change with time in the operating environments. Examples of such dynamic systems range from geological carbon capture and storage, to interfaces in new electric vehicles, to nanoscale materials for catalysts or energy harvesting. If we were able to understand and control such interfaces it would provide a transformation in our ability to create, optimize and deploy radical technological solutions to both combat climate change and create clean energy systems.
In this joint programme between Shell, Imperial College London and the UK National Synchrotron Facility - Diamond Light Source - we aim to develop entirely new capabilities to study the behaviour of interfaces under complex real world conditions - such as high temperature, flow, stress, electric fields etc. and to be able to correlate the measurements in time and across length-scales so that we build up a complete picture of interface properties and how they change. We will combine these experiments with state-of-the-art computational techniques to provide new insights into interfacial behaviour. This mechanistic platform represents the foundation that will underpin the rational design of new materials and processes with reduced energy demand, better lifetime or more robust integrity.
Proposed technological strategies for CO2 reduction - either at source (you don't produce it) or post combustion mitigation (you capture and use it) - have limitations in efficiency, stability or lifetime associated with the behaviour of material interfaces in the systems, and how these interfaces change with time in the operating environments. Examples of such dynamic systems range from geological carbon capture and storage, to interfaces in new electric vehicles, to nanoscale materials for catalysts or energy harvesting. If we were able to understand and control such interfaces it would provide a transformation in our ability to create, optimize and deploy radical technological solutions to both combat climate change and create clean energy systems.
In this joint programme between Shell, Imperial College London and the UK National Synchrotron Facility - Diamond Light Source - we aim to develop entirely new capabilities to study the behaviour of interfaces under complex real world conditions - such as high temperature, flow, stress, electric fields etc. and to be able to correlate the measurements in time and across length-scales so that we build up a complete picture of interface properties and how they change. We will combine these experiments with state-of-the-art computational techniques to provide new insights into interfacial behaviour. This mechanistic platform represents the foundation that will underpin the rational design of new materials and processes with reduced energy demand, better lifetime or more robust integrity.
Organisations
- IMPERIAL COLLEGE LONDON (Lead Research Organisation)
- UNIVERSITY OF OXFORD (Collaboration)
- Beijing Institute of Nanoenergy and Nanosystems (Collaboration)
- Autonomous University of Barcelona (UAB) (Collaboration)
- Henry Royce Institute (Collaboration)
- University of St Andrews (Collaboration)
- University of California, Merced (Collaboration)
- Shell Global Solutions International B.V. (Project Partner)
Publications
An S
(2023)
Inverse Modeling of Core Flood Experiments for Predictive Models of Sandstone and Carbonate Rocks
in Water Resources Research
Ardah S
(2025)
A comprehensive review and trends in lubrication modelling.
in Advances in colloid and interface science
Ardah S
(2023)
Advanced modelling of lubricated interfaces in general curvilinear grids
in Tribology International
Ashik A
(2026)
Computational modelling of fluid transport in poroelastic interfaces
in Tribology International
Ayestarán Latorre C
(2021)
Mechanochemistry of phosphate esters confined between sliding iron surfaces.
in Communications chemistry
Azzan H
(2025)
Effective macropore diffusivity of carbon dioxide on binderless pellets of Y-type zeolites.
in Adsorption : journal of the International Adsorption Society
Bhamra J
(2023)
Atomic-scale insights into the tribochemical wear of diamond on quartz surfaces
in Applied Surface Science
Blunt MJ
(2022)
Ostwald ripening and gravitational equilibrium: Implications for long-term subsurface gas storage.
in Physical review. E
Carman F
(2024)
Molecular Simulations of Thermal Transport across Iron Oxide-Hydrocarbon Interfaces.
in ACS applied materials & interfaces
| Title | Supplementary Material |
| Description | The supplementary material contains a list of the components required to build the cell, a technical drawing of the bespoke stainless steel cell base, and an infrared image of vertical and horizontal temperature profiles. |
| Type Of Art | Image |
| Year Produced | 2024 |
| URL | https://aip.figshare.com/articles/figure/Supplementary_Material/27146772/1 |
| Title | Supplementary Material |
| Description | The supplementary material contains a list of the components required to build the cell, a technical drawing of the bespoke stainless steel cell base, and an infrared image of vertical and horizontal temperature profiles. |
| Type Of Art | Image |
| Year Produced | 2024 |
| URL | https://aip.figshare.com/articles/figure/Supplementary_Material/27146772 |
| Description | We have developed several new protocols for operando experiments. This is leading to enhanced understanding of interfacial properties and will be further explored as the project progresses (see narrative impact) |
| Exploitation Route | All new designs will be available to user groups at Diamond Shell are incorporating insights into business decisions and technology development |
| Sectors | Energy |
| Description | The 2026 portfolio builds on InFUSE's proven capabilities in correlative imaging, multi scale modelling, and interfacial characterisation, further improving our ability to convert scientific insights into business value across Shell's technology programmes. This year's work has significantly advanced Shell's understanding of fluid performance at complex surfaces-an area of growing relevance across businesses from CO2 storage to energy storage, e-mobility, and lubricants. Subsurface and CCUS In the subsurface domain, the programme continues to align strongly with the UK Clean Energy Strategy and the national CCUS agenda. A combined experimental-numerical framework developed by Shell, Imperial, and Diamond now enables deeper investigation of flow and transport in micro and macro porous systems. Through high resolution imaging and simulation, teams have revealed key flow dynamics at solid-fluid interfaces, enhancing our understanding of system efficiency and energy requirements. Complementary studies of rock reactivity and mineralisation-including olivine dissolution and carbonate formation-are strengthening Shell's capability to evaluate, design, and deploy CO2 mineralisation pathways at scale. These insights materially advance both Shell's CCUS portfolio and the UK's long term storage ambitions. Mobility, E Fluids, and Lubricants Substantial progress has also been achieved in mobility and lubricants, reinforcing Shell's leading position in next generation e mobility fluids. Leveraging InFUSE's expertise in interface science and data rich modelling, a now complete multiscale modelling framework captures atomically resolved interfacial processes over experimentally relevant timescales-an essential step for bridging fundamental science with product development. Further modelling work now probes the behaviour of lubricants and additive molecules under electric fields. This capability is critical for understanding anti wear additive performance and tribofilm formation at electrified interfaces-key phenomena that underpin the design of high performance e fluids. Parallel efforts examining heat transfer across solid-liquid interfaces are clarifying the true thermal environment experienced by lubricants. By refining Shell's understanding of heat generation and transfer in tribological contacts, the programme is enabling more targeted formulation strategies to improve efficiency, durability, and thermal stability. |
| First Year Of Impact | 2025 |
| Sector | Energy |
| Impact Types | Economic |
| Description | APP6126: Underpinning research for aqueous lubrication in electric vehicle applications |
| Amount | £1,953,163 (GBP) |
| Funding ID | APP6126 |
| Organisation | Engineering and Physical Sciences Research Council (EPSRC) |
| Sector | Public |
| Country | United Kingdom |
| Start | 05/2025 |
| End | 05/2028 |
| Description | APP63623: Molecular Engineering for E-Fluids: a Proof-of-Concept Study |
| Amount | £41,000 (GBP) |
| Funding ID | APP63623 |
| Organisation | Engineering and Physical Sciences Research Council (EPSRC) |
| Sector | Public |
| Country | United Kingdom |
| Start | 02/2025 |
| End | 02/2026 |
| Description | DSTL PhD Programme: Beyond Graphene: Computational Screening of 2D Materials to Eliminate Friction |
| Amount | £100,000 (GBP) |
| Organisation | Defence Science & Technology Laboratory (DSTL) |
| Sector | Public |
| Country | United Kingdom |
| Start | 09/2023 |
| End | 10/2027 |
| Description | EPSRC iCASE 2022 training grant - iCASE studentship with Shell (voucher number 220145) |
| Amount | £135,000 (GBP) |
| Funding ID | 220145 |
| Organisation | Engineering and Physical Sciences Research Council (EPSRC) |
| Sector | Public |
| Country | United Kingdom |
| Start | 11/2022 |
| End | 11/2026 |
| Description | Flexoelectricity for green energy batteries |
| Amount | £204,031 (GBP) |
| Funding ID | EP/X026582/1 |
| Organisation | Marie Sklodowska-Curie Actions |
| Sector | Charity/Non Profit |
| Country | Global |
| Start | 06/2023 |
| End | 07/2025 |
| Description | High Voltage Ceramic Heating (ETC-2022-5818) |
| Amount | £477,000 (GBP) |
| Organisation | Shell Global Solutions International BV |
| Sector | Private |
| Country | Netherlands |
| Start | 01/2023 |
| End | 01/2025 |
| Description | Imperial-Shell UTC for Fuels and Lubricants (renewal 2021-2026) - Prof. Dini co-director |
| Amount | £2,167,700 (GBP) |
| Organisation | Shell Global Solutions International BV |
| Sector | Private |
| Country | Netherlands |
| Start | 09/2021 |
| End | 03/2026 |
| Description | Industrial Decarbonisation Research and Innovation Centre (IDRIC) |
| Amount | £19,903,412 (GBP) |
| Funding ID | EP/V027050/1 |
| Organisation | Engineering and Physical Sciences Research Council (EPSRC) |
| Sector | Public |
| Country | United Kingdom |
| Start | 03/2021 |
| End | 03/2024 |
| Description | RAEng/Shell Research Chair in Complex Engineering Interfaces |
| Amount | £1,202,967 (GBP) |
| Funding ID | RCSRF2122-14-143 |
| Organisation | Royal Academy of Engineering |
| Sector | Charity/Non Profit |
| Country | United Kingdom |
| Start | 03/2022 |
| End | 03/2027 |
| Description | Renewal of the Shell-Imperial Mobility and Lubricants UTC Phase 4 |
| Amount | £2,391,150 (GBP) |
| Funding ID | CWA107665 |
| Organisation | Shell Centre |
| Sector | Private |
| Country | United Kingdom |
| Start | 01/2026 |
| End | 03/2030 |
| Description | Researcher Development Grant |
| Amount | £500 (GBP) |
| Funding ID | D22-0562069656 |
| Organisation | Royal Society of Chemistry |
| Sector | Charity/Non Profit |
| Country | United Kingdom |
| Start | 05/2022 |
| End | 07/2022 |
| Description | ThorougH experiMental and numerical investigation of Coupled processes for geologiC Carbon Storage |
| Amount | £204,031 (GBP) |
| Funding ID | EP/X026019/1 |
| Organisation | Engineering and Physical Sciences Research Council (EPSRC) |
| Sector | Public |
| Country | United Kingdom |
| Start | 08/2023 |
| End | 08/2025 |
| Title | Battery Imaging Library: Atom Probe Tomography NMC811 (raw data) |
| Description | This entry contains the raw data for an Atom Probe Tomography of an NMC811 material. If you use these data, then please cite the Battery Imaging Library website and the following paper: Battery Imaging Library: Multi-length scale and multi-modal synchrotron and laboratory battery imaging data for all, R. Docherty et al., 2025 |
| Type Of Material | Database/Collection of data |
| Year Produced | 2025 |
| Provided To Others? | Yes |
| Impact | The dataset is published as part of Battery Imaging Library https://www.batteryimaginglibrary.com/search , which enables algorithm benchmarking, machine learning, and teaching using experimental and industrially relevant data. |
| URL | https://zenodo.org/doi/10.5281/zenodo.18034625 |
| Title | Battery Imaging Library: Atom Probe Tomography NMC811 (reconstructed data) |
| Description | This entry contains the reconstructed data for an Atom Probe Tomography of an NMC811 material. If you use these data, then please cite the Battery Imaging Library website and the following paper: Battery Imaging Library: Multi-length scale and multi-modal synchrotron and laboratory battery imaging data for all, R. Docherty et al., 2025 |
| Type Of Material | Database/Collection of data |
| Year Produced | 2025 |
| Provided To Others? | Yes |
| Impact | The processed APT data is part of Battery Imaging Library https://www.batteryimaginglibrary.com , which enables algorithm benchmarking, machine learning, and teaching using experimental and industrially relevant data. |
| URL | https://zenodo.org/doi/10.5281/zenodo.18034822 |
| Title | Data for "Mechanochemistry of Phosphate Esters Confined between Sliding Iron Surfaces" |
| Description | Data from nonequilibrium Molecular Dynamics simulation of tri(n-butyl)phosphate confinid between sliding iron surfaces at 400K and 2GPa conditions, from Mechanochemistry of Phosphate Esters Confined between Sliding Iron Surfaces (10.21203/rs.3.rs-608818). Other conditions, and simulations of tri(s-butyl)phosphate simulations, are available on request. The data contains the reaxff bonding information from reaxff (bonds_*.txt), the trajectories (dump_*.lammpstrj) and the vertical and horizontal forces on the wall (fc_ave.dump), from which the shear and friction are calculated. |
| Type Of Material | Database/Collection of data |
| Year Produced | 2021 |
| Provided To Others? | Yes |
| Impact | Dataset useful to develop some of the main computational models fro InFUSE |
| URL | https://zenodo.org/record/5708426 |
| Title | Data for "Mechanochemistry of Phosphate Esters Confined between Sliding Iron Surfaces" |
| Description | Data from nonequilibrium Molecular Dynamics simulation of tri(n-butyl)phosphate confinid between sliding iron surfaces at 400K and 2GPa conditions, from Mechanochemistry of Phosphate Esters Confined between Sliding Iron Surfaces (10.21203/rs.3.rs-608818). Other conditions, and simulations of tri(s-butyl)phosphate simulations, are available on request. The data contains the reaxff bonding information from reaxff (bonds_*.txt), the trajectories (dump_*.lammpstrj) and the vertical and horizontal forces on the wall (fc_ave.dump), from which the shear and friction are calculated. |
| Type Of Material | Database/Collection of data |
| Year Produced | 2021 |
| Provided To Others? | Yes |
| Impact | This database is now been used as a reference by many researchers around the world and our team |
| URL | https://zenodo.org/record/5708425 |
| Title | Supplementary material |
| Description | Molecular Dynamics Simulation transport coefficient data |
| Type Of Material | Database/Collection of data |
| Year Produced | 2024 |
| Provided To Others? | Yes |
| URL | https://aip.figshare.com/articles/dataset/Supplementary_material/26524570 |
| Title | Zinc Doped Zeolite 13X DIAD X-Ray Computed Tomography - 0.54 micron pixel size RAW |
| Description | This repository contains raw data for the zinc-doped zeolite 13X sample imaged on the DIAD beamline at Diamond Light Source. Data is stored as a .nxs file which can be loaded using ImageJ/Fiji. The size of this dataset is 2510x2510x2110 with a pixel-size of 0.54 microns. A script containing the savu process list and code used to perform the 3D reconstruction is provided. A detailed data descriptor pre-print can be found at https://arxiv.org/abs/2409.07322# The size of the .h5 file is >50GB and cannot be downloaded from the browser. It is recommended to use a terminal to download the data using the 'curl' or 'wget' command. To generate a file url, right-click the 'Download' button for the dataset you want to download and select 'Copy Link. Enter the following command in your terminal to download the dataset: curl dataset_url > 43334_raw.h5 Please replace dataset_url with the url you copied. |
| Type Of Material | Database/Collection of data |
| Year Produced | 2024 |
| Provided To Others? | Yes |
| URL | https://zenodo.org/doi/10.5281/zenodo.13329624 |
| Title | Zinc Doped Zeolite 13X DIAD X-Ray Diffraction Computed Tomography - 25 and 50 micron spot-size |
| Description | This repository contains X-Ray Diffraction Computed Tomography (XRD-CT) data of a zinc doped zeolite 13X sample on the Dual Imaging and Diffraction (DIAD / K11) at Diamond Light Source. XRD-CT data is provided at a diffraction spot size of 25 microns for three region of interest slices, with a dataset size of 40x2000x80. Both the raw and reconstructed data is provided, along with the code to perform the reconstructions. XRD-CT data is also provided at a diffraction spot size of 50 microns for a full 1.05mm volume, with a dataset size of 20x2000x40. Scans start at 43336 and finish at 43401, with a movement of 0.05mm vertically upwards between each scan. The raw and reconstructed data is provided, along with the code used to perform the reconstructions. Note: Scan 43401 is excluded as a phase-based reconstruction could not be performed. Powder X-Ray Diffraction data can be found in an alternative repository at 10.5281/zenodo.13329670 which provides the q-values of the peaks for both the Zn and Na phase to allow the best reconstructions. A detailed data descriptor pre-print can be found at https://arxiv.org/abs/2409.07322 |
| Type Of Material | Database/Collection of data |
| Year Produced | 2024 |
| Provided To Others? | Yes |
| URL | https://zenodo.org/doi/10.5281/zenodo.13329639 |
| Title | Zinc Doped Zeolite 13X I13-2 X-Ray Computed Tomography - 0.325 micron pixel size |
| Description | This repository contains data for the zinc-doped zeolite 13X sample imaged on the I13-2 beamline at Diamond Light Source. Data is stored as a .h5 file which can be loaded using ImageJ/Fiji. The size of this dataset is 2510x2510x2110 with a pixel-size of 0.325 microns. This data is one of four resolutions obtained. A detailed data descriptor pre-print is available at https://arxiv.org/abs/2409.07322# The size of the .h5 file is >50GB and cannot be downloaded from the browser. It is recommended to use a terminal to download the data using the 'curl' or 'wget' command. To generate a file url, right-click the 'Download' button for the dataset you want to download and select 'Copy Link. Enter the following command in your terminal to download the dataset: curl dataset_url > 169065_recon.h5 Please replace dataset_url with the url you copied. |
| Type Of Material | Database/Collection of data |
| Year Produced | 2024 |
| Provided To Others? | Yes |
| URL | https://zenodo.org/doi/10.5281/zenodo.13327691 |
| Title | Zinc Doped Zeolite 13X I13-2 X-Ray Computed Tomography - 0.8125 micron pixel size |
| Description | This repository contains data for the zinc-doped zeolite 13X sample imaged on the I13-2 beamline at Diamond Light Source. Data is stored as a .h5 file which can be loaded using ImageJ/Fiji. The size of this dataset is 2510x2510x2110 with a pixel-size of 0.8125 microns. This data is one of four resolutions obtained. A detailed data descriptor pre-print is available at https://arxiv.org/abs/2409.07322# The size of the .h5 file is >50GB and cannot be downloaded from the browser. It is recommended to use a terminal to download the data using the 'curl' or 'wget' command. To generate a file url, right-click the 'Download' button for the dataset you want to download and select 'Copy Link. Enter the following command in your terminal to download the dataset: curl dataset_url > 169066_recon.h5 Please replace dataset_url with the url you copied. |
| Type Of Material | Database/Collection of data |
| Year Produced | 2024 |
| Provided To Others? | Yes |
| URL | https://zenodo.org/doi/10.5281/zenodo.13327681 |
| Title | Zinc Doped Zeolite 13X I13-2 X-Ray Computed Tomography - 1.625 micron pixel size |
| Description | This repository contains data for the zinc-doped zeolite 13X sample imaged on the I13-2 beamline at Diamond Light Source. Data is stored as a .h5 file which can be loaded using ImageJ/Fiji. The size of this dataset is 2510x2510x2110 with a pixel-size of 1.625 microns. This data is one of four resolutions obtained. A detailed data descriptor pre-print is available at https://arxiv.org/abs/2409.07322# The size of the .h5 file is >50GB and cannot be downloaded from the browser. It is recommended to use a terminal to download the data using the 'curl' or 'wget' command. To generate a file url, right-click the 'Download' button for the dataset you want to download and select 'Copy Link. Enter the following command in your terminal to download the dataset: curl dataset_url > 169067_recon.h5 Please replace dataset_url with the url you copied. |
| Type Of Material | Database/Collection of data |
| Year Produced | 2024 |
| Provided To Others? | Yes |
| URL | https://zenodo.org/doi/10.5281/zenodo.13327650 |
| Title | Zinc Doped Zeolite 13X I13-2 X-Ray Computed Tomography - 2.6 micron pixel size |
| Description | This repository contains data for the zinc-doped zeolite 13X sample imaged on the I13-2 beamline at Diamond Light Source. Data is stored as a .h5 file which can be loaded using ImageJ/Fiji. The size of this dataset is 2510x2510x2110 with a pixel-size of 2.6 microns. This data is one of four resolutions obtained. A detailed data descriptor pre-print is available at https://arxiv.org/abs/2409.07322# The size of the .h5 file is >50GB and cannot be downloaded from the browser. It is recommended to use a terminal to download the data using the 'curl' or 'wget' command. To generate a file url, right-click the 'Download' button for the dataset you want to download and select 'Copy Link. Enter the following command in your terminal to download the dataset: curl dataset_url > 169068_recon.h5 Please replace dataset_url with the url you copied. |
| Type Of Material | Database/Collection of data |
| Year Produced | 2024 |
| Provided To Others? | Yes |
| URL | https://zenodo.org/doi/10.5281/zenodo.12206814 |
| Title | Zinc-doped Zeolite 13X, Partially Zinc-doped Zeolite 13X, and pure Zeolite 13X X-Ray Powder Diffraction |
| Description | This repository holds X-Ray Powder Diffraction data for three different Zeolite 13X samples to allow for characterisation of the diffraction pattern for zinc-doped Zeolite 13X to perform accurate phase-based diffraction-tomography reconstructions using the data from 10.5281/zenodo.13329639. The three samples are fully Zinc-doped Zeolite 13X, partially Zinc-doped 13X, and pure Zeolite 13X. An empty borosilicate glass capillary is provided to remove scattering from the capillary the samples were housed in. Data in all instances is provided in ASCII format as a .asc file. A basic jupyter notebook is provided to perform the analysis used to determine powder peaks. Data was collected on a Rigaku SmartLab Diffractometer with a copper x-ray source of wavelength 1.5406 angstroms at the ISIS Neutron & Muon Source Materials Characterisation Lab. A detailed data descriptor pre-print is available at https://arxiv.org/abs/2409.07322# |
| Type Of Material | Database/Collection of data |
| Year Produced | 2024 |
| Provided To Others? | Yes |
| URL | https://zenodo.org/doi/10.5281/zenodo.13329670 |
| Description | Collaboration with Prof. Martini and her team at University of California Merced |
| Organisation | University of California, Merced |
| Country | United States |
| Sector | Academic/University |
| PI Contribution | 3 members of the team have been involved in developing new Force Fields for reactive molecular dynamcs (MD) simulations to capture reactions due to the interactiosn aof active surfaces and lubricants and additives under high presssures and shear. The study also looked at thermal decomposition. |
| Collaborator Contribution | 2 members of Professor Ashlie Martini's team have been involved in developing new Force Fields for reactive molecular dynamcs (MD) simulations to capture reactions due to the interactiosn aof active surfaces and lubricants and additives under high presssures and shear. The study also looked at thermal decomposition. |
| Impact | Journal articles have been publised (see publication record) and more are in preparation. This work links our efforts to link mechanochemistry to tribological behavior and film growth using molecular dynamics simulations and reactive force fields. |
| Start Year | 2019 |
| Description | Collaboration with Professor Zhong Lin Wang - Director, Beijing Institue of Nanoenergy and Nanosystems, Chinese Academy of Sciences, China. |
| Organisation | Beijing Institute of Nanoenergy and Nanosystems |
| Country | China |
| Sector | Public |
| PI Contribution | We have recently established a strong link with Professor Wang and his team to work on triboelectricity and TENGs - our team looks at the theoretcial aspects. |
| Collaborator Contribution | Idea exchanges and experimental techniques |
| Impact | Research that may impact both new devices in healthcare and energy harvesting |
| Start Year | 2025 |
| Description | Diamond/Imperial/Universitat Autònoma de Barcelona |
| Organisation | Autonomous University of Barcelona (UAB) |
| Country | Spain |
| Sector | Academic/University |
| PI Contribution | Thokozile Kathyola and Sofia Diaz-Moreno will develop novel in situ/operando experimental set-ups for the characterisation of adsorbents using correlative synchrotron X-ray techniques, plan and execute beamtime experiments, and provide data analysis expertise. Ronny Pini, Camille Petit, and Killian Gymrek will provide samples, offer expertise on adsorption processes, and provide information on complementary lab-based experiments. |
| Collaborator Contribution | Roberto Boada Romero will provide expertise on the analysis of zeolitic imidazolate frameworks using X-ray absorption spectroscopy. |
| Impact | Beamtime Experiments: Diamond Light Source (Beamline I18; December 2022) - Elucidation of Adsorption-Induced Structural Transitions in Zeolitic Imidazolate Frameworks at High Pressures |
| Start Year | 2022 |
| Description | Diamond/University of St Andrews |
| Organisation | University of St Andrews |
| Department | School of Chemistry St Andrews |
| Country | United Kingdom |
| Sector | Academic/University |
| PI Contribution | Thokozile Kathyola, Sofia Diaz-Moreno and Anna Korner will develop novel in situ/operando experimental set-ups for the characterisation of catalysts using correlative synchrotron X-ray techniques, plan and execute beamtime experiments, and provide data analysis expertise. |
| Collaborator Contribution | Paul Webb will provide samples, offer expertise on catalytic reactions, and provide information on complementary lab-based and synchrotron experiments. |
| Impact | Beamtime Experiments: Diamond Light Source (Beamline I18; April 2023) - Operando High-Pressure Studies of CO2 Co-feeding in the Fischer-Tropsch Reaction Using Combined X-ray Spectroscopy, Scattering, and Imaging The European Synchrotron Radiation Facility (Beamline ID31; July 2023) - Operando High-Pressure Studies of CO2 Co-feeding in the Fischer-Tropsch Reaction Using Combined X-ray Scattering and Imaging Conference Contributions: Operendo VII Conference (Poster; May 2023) - Operando Studies of High-Temperature Fischer-Tropsch Synthesis Using Combined X-ray Spectroscopy, Scattering, and Imaging |
| Start Year | 2022 |
| Description | Imperial/Royce/Oxford |
| Organisation | Henry Royce Institute |
| Country | United Kingdom |
| Sector | Academic/University |
| PI Contribution | Connor Wright has been collaborating with Royce and University Oxford to perform some strength testing of NVP electrode particles. |
| Collaborator Contribution | Partners have provided access to strength testing instrumentation. |
| Impact | In progress |
| Start Year | 2024 |
| Description | Imperial/Royce/Oxford |
| Organisation | University of Oxford |
| Department | Oxford Hub |
| Country | United Kingdom |
| Sector | Academic/University |
| PI Contribution | Connor Wright has been collaborating with Royce and University Oxford to perform some strength testing of NVP electrode particles. |
| Collaborator Contribution | Partners have provided access to strength testing instrumentation. |
| Impact | In progress |
| Start Year | 2024 |
| Title | Hybrid In Situ Electrochemical Cell for NEXAFS and spatially resolved XAS |
| Description | A two electrode electrochemical cell with two configurations. The cell design replicates coin cell battery assembly, comprising of stainless steel (SS) casings separated by a PEEK insert. In one configuration, a silicon nitride window allows surface sensitive x-ray absorption measurements to be carried out in flurescence yield and electron yield modes, allowing the formation of surface layers to be studied in situ. In the second configuration, a Kapton layer is included with a wider window, to be compatible with the I14 hard x-ray nanoprobe. This allows XAS and x-ray fluorescence measurements to be carried out with a sub-particle resolution of 50nm. The incorporation of both configurations into one cell represents an opportunity for unprecedented insight into so-called 'cross-talk' degradation, where cathode particle degradation impacts the composition and growth of a solid-electrolyte interphase formed on the anode side. Minimal changes are required to the cell setup between the two configrations, meaning that the two processes can be studied corellatively. |
| Type Of Technology | New/Improved Technique/Technology |
| Year Produced | 2023 |
| Impact | Beamline experiments awarded at B07 and I14 for the comissioning of the cell. A succesful study of passivation layer evolution in aluminium ion batteries completed at B07 beamline using NEXAFS. |
| Title | In Situ, High-Temperature, High-Pressure Gas Flow Cell for XAS, XRD and XRF |
| Description | An in situ gas flow cell based on a glassy carbon capillary, for hard x-ray absorption (XAS), diffraction (XRD), and fluorescence (XRF) measurements at the I18 beamline. The cell is rated to a pressure of 20 bar and temperatures up to 450 degrees. Mass flow controllers regulate pressure and flow rate, while hot air blowers are used as a heat source localised to the analysis area. This cell was developed for the study of CO2 absorption mechanisms in zeolitic imidazolate frameworks (ZIFs). |
| Type Of Technology | New/Improved Technique/Technology |
| Year Produced | 2022 |
| Impact | The cell was approved for use at a beamtime experiment at I18 to study CO2 absorption mechanisms in zeolitic imidazolate frameworks (ZIFs). The cell was also the basis for a similar model, developed for the study of steam saturation pressure conditions at the DIAD beamline. |
| Title | In situ sealed pressure cell for dual imaging and diffraction of fluid systems |
| Description | Adapted from a high pressure, high temperature gas flow cell, this cell is a sealed system capable of replicating steam saturation pressure conditions up to 22 bar (220 degrees). The cell consists of a glassy carbon capillary, for x-ray transparency and chemical inertness, and corrosion resistant hastelloy swagelok fittings. A thermocouple is inserted into the sample environment to accurately monitor temperature and a PEEK sample mount used to prevent precesion or sample movement during measurement. |
| Type Of Technology | New/Improved Technique/Technology |
| Year Produced | 2024 |
| Impact | This cell was utilised for a beamline experiment at DIAD (K11) at Diamond Light Source to observe under deposit corrosion initiation and propogation in stainless steel samples. |
| Title | PAPRECA: A parallel hybrid off-lattice kinetic Monte Carlo/molecular dynamics simulator |
| Description | PAPRECA post-review (JOSS) release (version 1.0.1). |
| Type Of Technology | Software |
| Year Produced | 2024 |
| Open Source License? | Yes |
| Impact | PAPRECA stands for PArallel PREdefined CAtalog off-lattice kinetic Monte Carlo. PAPRECA is a hybrid rejection-free kinetic Monte Carlo/molecular dynamics (kMC/MD) software built around LAMMPS. PAPRECA uses the Message Passaging Interface (MPI) protocol to enable parallel hybrid off-lattice kMC/MD or pure off-lattice kMC studies related to a variety of systems in materials science and engineering (e.g., thin film growth and heterogeneous catalysis). It is open source and is free to download for general public. |
| URL | https://zenodo.org/doi/10.5281/zenodo.11550493 |
| Description | 18th International Conference on X-Ray Absorption and Fine Structure (XAFS 2022) |
| Form Of Engagement Activity | A talk or presentation |
| Part Of Official Scheme? | No |
| Geographic Reach | International |
| Primary Audience | Professional Practitioners |
| Results and Impact | Thokozile Kathyola gave an oral presentation at the 18th International Conference on X-ray Absorption Fine Structure in Sydney, Australia on the 11th of July 2022. The title of the presentation was, "X-ray absorption spectroscopy study of the effects of temperature, pressure, and shear on the local structure of vanadium-based oil lubricant additives". She was also a contributor to another talk on "Self-Absorption Effects in Ambient Pressure Total Electron Yield X-ray Absorption Spectra: The Crucial Role of Fluorescence-Induced Gas Ionization". Notably, she applied for and received extra funding to attend this conference from the Royal Society of Chemistry (RSC) Researcher Development Grant. Thokozile was able to guage the importance of her work, establish new collaborations, and expand her network of contacts in the X-ray spectroscopy community. |
| Year(s) Of Engagement Activity | 2022 |
| Description | 9th UK Catalysis Conference 2023 |
| Form Of Engagement Activity | Participation in an activity, workshop or similar |
| Part Of Official Scheme? | No |
| Geographic Reach | National |
| Primary Audience | Professional Practitioners |
| Results and Impact | Thokozile Kathyola attended the 9th UK Catalysis Conference 2023 in Loughborough, UK from the 4th to 6th January 2023. She established new collaborations and expanded her network of contacts in the catalysis community. |
| Year(s) Of Engagement Activity | 2023 |
| Description | Caprock Integrity & Gas Storage Symposium (CIGSS) |
| Form Of Engagement Activity | A talk or presentation |
| Part Of Official Scheme? | No |
| Geographic Reach | International |
| Primary Audience | Professional Practitioners |
| Results and Impact | Atefeh Vafaie gave an oral presentation at the Caprock Integrity & Gas Storage Symposium (CIGSS) in St. Ursanne, Switzerland on the 25th of January 2024. The title of the presentation was, "Factors controlling acid interactions with carbonate rocks ". Atefeh was able to present the importance of her work, seek potential collaborations with energy sector delegates, and expand her network of contacts in the underground Gas/CO2 storage and renewable energy community. |
| Year(s) Of Engagement Activity | 2024 |
| Description | Exhibit at the Great Exhibition Road Festival - Imperial College June 2023 |
| Form Of Engagement Activity | Participation in an open day or visit at my research institution |
| Part Of Official Scheme? | No |
| Geographic Reach | National |
| Primary Audience | Public/other audiences |
| Results and Impact | Partecipated in activities for this large engagement event with members of the team |
| Year(s) Of Engagement Activity | 2022,2023,2024 |
| URL | https://www.greatexhibitionroadfestival.co.uk/ |
| Description | Exhibition at the New Scientist Live, London October 2022 |
| Form Of Engagement Activity | Participation in an activity, workshop or similar |
| Part Of Official Scheme? | No |
| Geographic Reach | National |
| Primary Audience | Public/other audiences |
| Results and Impact | Our group routinely has an exhibition stand (E22 in 2022) at the New Scientist Live, where we explain the wonder of friction and interfaces to the general public. |
| Year(s) Of Engagement Activity | 2018,2019,2022 |
| URL | https://live.newscientist.com/partners-exhibitors |
| Description | First week of SMILE training (European Doctoral Network on Geoenergy) |
| Form Of Engagement Activity | A talk or presentation |
| Part Of Official Scheme? | No |
| Geographic Reach | International |
| Primary Audience | Postgraduate students |
| Results and Impact | Atefeh Vafaie gave an invited talk at the First week of SMILE training (European Doctoral Network on Geoenergy) at the Mediterranean Institute for Advanced Studies (IMEDEA) in Mallorca, Spain on the 27th of November 2023. The title of the talk was, "Experimental and numerical study of coupled chemo-hydro-mechanical effects of CO2 injection on permeable limestone". |
| Year(s) Of Engagement Activity | 2023 |
| Description | Great Exhibition Road Festival |
| Form Of Engagement Activity | Participation in an open day or visit at my research institution |
| Part Of Official Scheme? | No |
| Geographic Reach | National |
| Primary Audience | Public/other audiences |
| Results and Impact | Various researchers from InFUSE Prosperity Partnership volunteered at the annual Great Exhibition Road Festival and communicated their research to general public. Members include Mohamed Saleh (Carbon Capture and Sequestration stand) and Aigerim Omirkhan (Family Fun Zone). |
| Year(s) Of Engagement Activity | 2024 |
| URL | https://www.greatexhibitionroadfestival.co.uk/ |
| Description | Harwell Open Day |
| Form Of Engagement Activity | Participation in an open day or visit at my research institution |
| Part Of Official Scheme? | No |
| Geographic Reach | National |
| Primary Audience | Public/other audiences |
| Results and Impact | InFUSE Prosperity Partnership members from Diamond Light Source talked about their research to general audience increasing their awareness of how powerful X-Rays help us study current and future energy materials, catalysts, vaccines and others. |
| Year(s) Of Engagement Activity | 2024 |
| URL | https://www.harwellcampus.com/discover/stories/open-day-2024/ |
| Description | Invited talk at University of Leoben |
| Form Of Engagement Activity | A talk or presentation |
| Part Of Official Scheme? | No |
| Geographic Reach | International |
| Primary Audience | Postgraduate students |
| Results and Impact | I was invited to give a talk to master's students at the University of Leoben on the topic of reactive transport for geological CO2 storage. This presentation, conducted as part of the EGU dissemination activities, focused on key mechanisms, challenges, and recent research developments in the field, highlighting its importance for sustainable carbon sequestration. |
| Year(s) Of Engagement Activity | 2025 |
| Description | Jugend Forscht at Shell Technology Center Hamburg |
| Form Of Engagement Activity | Participation in an activity, workshop or similar |
| Part Of Official Scheme? | No |
| Geographic Reach | Regional |
| Primary Audience | Schools |
| Results and Impact | Shell became a partner of Jugend Forscht in 2024, which is the most famous youth science competition in Germany. Caroline Zinser, Project Lead in Shell and a member of InFUSE Prosperity Partnership acts as a judge in this event. |
| Year(s) Of Engagement Activity | 2024 |
| URL | https://www.jugend-forscht.de/wettbewerbe/bundeswettbewerb-2024.html |
| Description | Panel Event with Faraday Institution CEO |
| Form Of Engagement Activity | A formal working group, expert panel or dialogue |
| Part Of Official Scheme? | No |
| Geographic Reach | Regional |
| Primary Audience | Professional Practitioners |
| Results and Impact | In this policy forum event entitled "The Role of Batteries in Delivering Clean Power by 2030", chaired by Prof Mary Ryan with panelists from the Faraday Institution (CEO, Prof Martin Freer); Department for Energy Security and Net Zero (Director General (Net Zero, Nuclear & International), Lee McDonough); Imperial College London (Professor Greg Offer); and Energy UK; attendees from Imperial College London sparked discussions around future of battery sector and energy security of UK. |
| Year(s) Of Engagement Activity | 2025 |
| URL | https://www.imperial.ac.uk/events/187685/panel-event-the-role-of-batteries-in-delivering-clean-power... |
| Description | Participation at 7th Interpore UK Chapter Meeting |
| Form Of Engagement Activity | A talk or presentation |
| Part Of Official Scheme? | No |
| Geographic Reach | National |
| Primary Audience | Postgraduate students |
| Results and Impact | I presented our recent findings on the existence of chaotic microscale trajectories in porous rock media at the 7th InterPore UK Chapter Meeting. The event was attended by approximately 100 participants, including postgraduate students, researchers, and university professors. Following my presentation, I received requests for further information, as this emerging research topic is both novel and largely unexplored. |
| Year(s) Of Engagement Activity | 2024 |
| URL | http://hdl.handle.net/10044/1/114615 |
| Description | Royal Society of Chemistry's Summer Outreach |
| Form Of Engagement Activity | Participation in an activity, workshop or similar |
| Part Of Official Scheme? | No |
| Geographic Reach | Regional |
| Primary Audience | Schools |
| Results and Impact | Researchers from InFUSE (Connor Wright, Dr Huw Shiel, Anastasia Teck) participated at Future Batt exhibition as part of the Royal Society Summer Science Exhibition. In this outreach activity they informed public about future batteries and the ways researchers are making them more sustainable. |
| Year(s) Of Engagement Activity | 2024 |
| URL | https://royalsociety.org/science-events-and-lectures/2024/summer-science-exhibition/all-exhibits/ |
| Description | School Visit (Alexandra Park) |
| Form Of Engagement Activity | Participation in an activity, workshop or similar |
| Part Of Official Scheme? | No |
| Geographic Reach | Local |
| Primary Audience | Schools |
| Results and Impact | Connor Wright co-presented the annual Christmas Lecture at Alexandra Park School. He delivered a lecture to school pupils entitled 'Powering the Future: GreenBat and GreenCat', sparking the interest of pupils in future battery chemistry. |
| Year(s) Of Engagement Activity | 2024 |
| Description | Toward Net Zero (TNZ) seminar series |
| Form Of Engagement Activity | A talk or presentation |
| Part Of Official Scheme? | No |
| Geographic Reach | Local |
| Primary Audience | Professional Practitioners |
| Results and Impact | Atefeh Vafaie gave an invited talk at the TNZ seminar series, Imperial College on the 15th of December 2023. The title of the talk was, "Chemical interactions of CO2 with carbonate rocks: weak acid, strong effects". |
| Year(s) Of Engagement Activity | 2023 |