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.
Publications
Ayestarán Latorre C
(2021)
Mechanochemistry of phosphate esters confined between sliding iron surfaces
in Communications Chemistry
Yang X
(2022)
Digitally-enhanced lubricant evaluation scheme for hot stamping applications.
in Nature communications
Eder S
(2022)
Does speed kill or make friction better?-Designing materials for high velocity sliding
in Applied Materials Today
Zhang X
(2022)
Quantifying Wetting Dynamics with Triboelectrification.
in Advanced science (Weinheim, Baden-Wurttemberg, Germany)
Zhang Y
(2022)
Nonlinear multiphase flow in hydrophobic porous media
in Journal of Fluid Mechanics
Rahman MR
(2022)
The Intrinsic Fragility of the Liquid-Vapor Interface: A Stress Network Perspective.
in Langmuir : the ACS journal of surfaces and colloids
Foroughi S
(2022)
A Closed-Form Equation for Capillary Pressure in Porous Media for All Wettabilities
in Transport in Porous Media
Blunt MJ
(2022)
Ostwald ripening and gravitational equilibrium: Implications for long-term subsurface gas storage.
in Physical review. E
Maffioli L
(2022)
Slip and stress from low shear rate nonequilibrium molecular dynamics: The transient-time correlation function technique.
in The Journal of chemical physics
| 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 |
| Exploitation Route | All new designs will be available to user groups at Diamond |
| Sectors | Energy |
| 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 | EPSRC iCASE 2023 training grant - iCASE studentship with Shell (voucher number 230140) |
| Amount | £139,871 (GBP) |
| Funding ID | EP/Y528560/1 |
| Organisation | Engineering and Physical Sciences Research Council (EPSRC) |
| Sector | Public |
| Country | United Kingdom |
| Start | 09/2023 |
| End | 04/2027 |
| Description | EPSRC iCASE 2023 training grant - iCASE studentship with Shell (voucher number 230141) |
| Amount | £139,871 (GBP) |
| Funding ID | EP/Y528560/1 |
| Organisation | Engineering and Physical Sciences Research Council (EPSRC) |
| Sector | Public |
| Country | United Kingdom |
| Start | 09/2023 |
| End | 10/2027 |
| Description | EPSRC iCASE 2023 training grant - iCASE studentship with Shell (voucher number 230142) |
| Amount | £139,871 (GBP) |
| Funding ID | EP/Y528560/1 |
| Organisation | Engineering and Physical Sciences Research Council (EPSRC) |
| Sector | Public |
| Country | United Kingdom |
| Start | 09/2023 |
| End | 10/2027 |
| Description | EPSRC iCASE 2024 training grant - iCase studentship with Shell (voucher 240151) |
| Amount | £140,000 (GBP) |
| Funding ID | EP/Z530761/1 |
| Organisation | Engineering and Physical Sciences Research Council (EPSRC) |
| Sector | Public |
| Country | United Kingdom |
| Start | 09/2024 |
| End | 10/2028 |
| Description | EPSRC iCASE 2024 training grant - iCase studentship with Tata Steel UK (voucher 240167) |
| Amount | £140,000 (GBP) |
| Funding ID | EP/Z530761/1 |
| Organisation | Engineering and Physical Sciences Research Council (EPSRC) |
| Sector | Public |
| Country | United Kingdom |
| Start | 09/2024 |
| End | 10/2028 |
| 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 | Prosperity Partnership Additional Funding November 2023 |
| Amount | £100,000 (GBP) |
| Funding ID | EP/V038044/1 |
| Organisation | Engineering and Physical Sciences Research Council (EPSRC) |
| Sector | Public |
| Country | United Kingdom |
| Start | 12/2023 |
| 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 | 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 | UKRI Impact Acceleration Funding |
| Amount | £55,271 (GBP) |
| Funding ID | EP/X52556X/1 |
| Organisation | United Kingdom Research and Innovation |
| Sector | Public |
| Country | United Kingdom |
| Start | 03/2024 |
| End | 09/2024 |
| 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 |
| 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 |
| 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. |
| 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 | 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 |