Materials Chemistry HEC Consortium (MCC)
Lead Research Organisation:
UNIVERSITY COLLEGE LONDON
Department Name: Chemistry
Abstract
Supercomputers (HPC) provides exciting opportunities for simulation-led design of materials and processes. Our project builds on the expertise in the UK Materials Chemistry Consortium, to exploit world-leading supercomputers with a programme of research into the behaviour of the materials used in applications and devices including thin-film solar cells, high-capacity batteries, flexible electronic displays, hosts for toxic waste products, biomaterials with medical applications, and cheaper and more efficient production of green fuels and of bulk and fine chemicals from detergents to medicines, thus transforming society and people's lives.
The project comprises application-driven and cross-cutting themes focused on fundamental challenges in contemporary materials chemistry and physics and advanced methodology. It brings together the UK's materials academic community, currently representing 38 universities. Close interaction will promote rapid progress, novel solutions, and best practice resulting in both applied and fundamental developments. Our work will be guided by an advisory panel of leading international academics and industrial experts and collaborators. Our goal is to maintain a vigorous scientific endeavour within the current membership and in doing so attract likeminded professionals and non-traditional HPC users.
Tuning properties of materials forms the backbone of research in Energy Conversion, Storage and Transport, a key application theme for the UK's economy and net-zero targets. We will aim to improve the performance of materials used in both batteries and fuel cells, as well as novel types of solar cells. In Reactivity and Catalysis, we will develop realistic models of several key catalytic systems. Targets relate strongly to the circular economy and include CO2 activation and utilisation, green ammonia production, biomass conversion and enhancement of efficiency in industrial processes and more effective reduction in air pollution. We will develop environment protecting materials to contain toxic and/or radioactive waste, capture greenhouse gases for long-term storage, remove toxins and pollutants from the biosphere to improve wildlife and human health, and control transmission of solar energy through windows. Work on Biomaterials will reveal the fundamental processes of biomineralisation, which drives bone repair and bone grafting, with a focus on synthetic bone replacement materials. Materials Discovery will support screening materials using global-optimisation-based approaches to develop tailored chemical dopants, improving the desired property of a device, and searching the phase diagram for solid phases of a pharmaceutical drug molecule.
Crosscutting themes will focus on basic issues in the physics and chemistry of matter that underlie the application themes. They will address: challenges in predicting the morphology, atomic structure and stability of different phases; defects and their role in material growth, corrosion and dissolution in Bulk, Surfaces and Interfaces, and at Nano- and meso-scales. Our simulations will investigate materials far from equilibrium, as well as quantum and nano-materials with links to topological spintronics. Software developments will include utilising machine learnt potentials, significantly increasing the time- and length-scales of simulations (compared to electronic structure-based calculations) without compromising their accuracy and predictive power. We will continue to develop new functionalities and optimise performance of internationally leading materials software and link to research exploiting quantum computers.
We will continue training postgraduate students and researchers in the use of HPC resources and application of scientific software to materials problems. As experts, we will continue to perform the crucial knowledge transfer providing expertise to the UK society from the school level up to the Government funding agencies.
The project comprises application-driven and cross-cutting themes focused on fundamental challenges in contemporary materials chemistry and physics and advanced methodology. It brings together the UK's materials academic community, currently representing 38 universities. Close interaction will promote rapid progress, novel solutions, and best practice resulting in both applied and fundamental developments. Our work will be guided by an advisory panel of leading international academics and industrial experts and collaborators. Our goal is to maintain a vigorous scientific endeavour within the current membership and in doing so attract likeminded professionals and non-traditional HPC users.
Tuning properties of materials forms the backbone of research in Energy Conversion, Storage and Transport, a key application theme for the UK's economy and net-zero targets. We will aim to improve the performance of materials used in both batteries and fuel cells, as well as novel types of solar cells. In Reactivity and Catalysis, we will develop realistic models of several key catalytic systems. Targets relate strongly to the circular economy and include CO2 activation and utilisation, green ammonia production, biomass conversion and enhancement of efficiency in industrial processes and more effective reduction in air pollution. We will develop environment protecting materials to contain toxic and/or radioactive waste, capture greenhouse gases for long-term storage, remove toxins and pollutants from the biosphere to improve wildlife and human health, and control transmission of solar energy through windows. Work on Biomaterials will reveal the fundamental processes of biomineralisation, which drives bone repair and bone grafting, with a focus on synthetic bone replacement materials. Materials Discovery will support screening materials using global-optimisation-based approaches to develop tailored chemical dopants, improving the desired property of a device, and searching the phase diagram for solid phases of a pharmaceutical drug molecule.
Crosscutting themes will focus on basic issues in the physics and chemistry of matter that underlie the application themes. They will address: challenges in predicting the morphology, atomic structure and stability of different phases; defects and their role in material growth, corrosion and dissolution in Bulk, Surfaces and Interfaces, and at Nano- and meso-scales. Our simulations will investigate materials far from equilibrium, as well as quantum and nano-materials with links to topological spintronics. Software developments will include utilising machine learnt potentials, significantly increasing the time- and length-scales of simulations (compared to electronic structure-based calculations) without compromising their accuracy and predictive power. We will continue to develop new functionalities and optimise performance of internationally leading materials software and link to research exploiting quantum computers.
We will continue training postgraduate students and researchers in the use of HPC resources and application of scientific software to materials problems. As experts, we will continue to perform the crucial knowledge transfer providing expertise to the UK society from the school level up to the Government funding agencies.
Publications
Alshangiti O
(2023)
Solvent-in-Salt Electrolytes for Fluoride Ion Batteries.
in ACS energy letters
Anwar N
(2024)
Large-scale density functional theory simulations of defects and hydrogen incorporation in PuO 2
in Physical Review B
Anwar N
(2023)
Linear-scaling density functional theory (DFT) simulations of point, Frenkel and Schottky defects in CeO2
in Computational Materials Science
Bagger A
(2024)
Electrochemical Nitrogen Reduction: The Energetic Distance to Lithium.
in ACS energy letters
Bagger A
(2023)
Metal-organic framework electrocatalysis: More than a sum of parts?
in APL Energy
Baker EAD
(2024)
Computational Study of the Enhancement of Graphene Electrodes for Use in Li-Ion Batteries via Forming Superlattices with Transition Metal Dichalcogenides.
in The journal of physical chemistry. C, Nanomaterials and interfaces
Baldwin WJ
(2024)
Dynamic Local Structure in Caesium Lead Iodide: Spatial Correlation and Transient Domains.
in Small (Weinheim an der Bergstrasse, Germany)
Balhatchet CJ
(2024)
Revealing Ion Adsorption and Charging Mechanisms in Layered Metal-Organic Framework Supercapacitors with Solid-State Nuclear Magnetic Resonance.
in Journal of the American Chemical Society
Barron V
(2023)
Comparison between the intermolecular interactions in the liquid and solid forms of propellant 1,1,1,2 - Tetrafluoroethane
in Journal of Molecular Liquids
Bhatia H
(2024)
Exploring Bismuth Coordination Complexes as Visible-Light Absorbers: Synthesis, Characterization, and Photophysical Properties.
in Inorganic chemistry
Boyadjieva S
(2023)
Modulated self-assembly of hcp topology MOFs of Zr/Hf and the extended 4,4'-(ethyne-1,2-diyl)dibenzoate linker
in CrystEngComm
Butler PWV
(2023)
Reducing overprediction of molecular crystal structures via threshold clustering.
in Proceedings of the National Academy of Sciences of the United States of America
Calì E
(2023)
Real-time insight into the multistage mechanism of nanoparticle exsolution from a perovskite host surface.
in Nature communications
Cassingham MA
(2023)
Polarizable Anionic Sublattices Can Screen Molecular Dipoles in Noncentrosymmetric Inorganic-Organic Hybrids.
in ACS applied materials & interfaces
Choi Y
(2023)
Achieving high capacity retention for SnS2 anodes via the solvent-driven reversible conversion-alloying reactions
in Energy Storage Materials
Coutinho Dutra A
(2023)
Defect chemistry and ion transport in low-dimensional-networked Li-rich anti-perovskites as solid electrolytes for solid-state batteries
in Energy Advances
Crossley-Lewis J
(2023)
Interactive molecular dynamics in virtual reality for modelling materials and catalysts.
in Journal of molecular graphics & modelling
Davison N
(2023)
Facile Mechanochemical Reduction and Lithium-Ion Doping of Transition-Metal Oxides[]**
in European Journal of Inorganic Chemistry
Dey K
(2024)
Substitution of lead with tin suppresses ionic transport in halide perovskite optoelectronics
in Energy & Environmental Science
Don C
(2023)
Multi-Phase Sputtered TiO 2 -Induced Current-Voltage Distortion in Sb 2 Se 3 Solar Cells
in Advanced Materials Interfaces
Duijnstee E
(2023)
Understanding the Degradation of Methylenediammonium and Its Role in Phase-Stabilizing Formamidinium Lead Triiodide
in Journal of the American Chemical Society
Dutra ACC
(2024)
Influence of Surfaces on Ion Transport and Stability in Antiperovskite Solid Electrolytes at the Atomic Scale.
in ACS materials letters
Fotopoulos V
(2024)
Modeling the Effects of Varying the Ti Concentration on the Mechanical Properties of Cu-Ti Alloys.
in ACS omega
Fu Y
(2023)
Effect of acetate ions and pH on the morphology of cerium oxide nanoparticles
in Colloids and Surfaces A: Physicochemical and Engineering Aspects
Garrote-Márquez A
(2023)
Hydrogen Bonds in Lead Halide Perovskites: Insights from Ab Initio Molecular Dynamics.
in The journal of physical chemistry. C, Nanomaterials and interfaces
Grover S
(2023)
Tuning the mechanical properties of dicyanamide-based molecular perovskites
in CrystEngComm
Guan J
(2023)
Computational infrared and Raman spectra by hybrid QM/MM techniques: a study on molecular and catalytic material systems.
in Philosophical transactions. Series A, Mathematical, physical, and engineering sciences
Guillemot S
(2024)
Impact of crystal structure on the lattice thermal conductivity of the IV-VI chalcogenides
in Journal of Materials Chemistry A
Hafizi R
(2023)
Ultrafast Electronic Coupling Estimators: Neural Networks versus Physics-Based Approaches.
in Journal of chemical theory and computation
Hernández-Morales E
(2023)
Indolocarbazole as a Platform for Concatenated Crystalline Rotors
in Crystal Growth & Design
Hsiao YW
(2023)
Structure adaptation in Omicron SARS-CoV-2/hACE2: Biophysical origins of evolutionary driving forces.
in Biophysical journal
Jyoti S
(2024)
Electrocatalytic OER behavior of the Bi-Fe-O system: an understanding from the perspective of the presence of oxygen vacancies.
in Physical chemistry chemical physics : PCCP
Jónsson E
(2024)
Solvent-dependent iodide interactions in LiO2 electrolytes - a molecular dynamics study.
in Faraday discussions
Kabalan L
(2023)
Investigation of the Pd(1-x)Znxalloy phase diagram usingab initiomodelling approaches.
in Journal of physics. Condensed matter : an Institute of Physics journal
Khan A
(2024)
First-principles modelling of the thermoelectric properties of n-type CaTiO 3 , SrTiO 3 and BaTiO 3
in Materials Advances
Kim Y
(2024)
Reversible Oxidative p-Doping in 2D Tin Halide Perovskite Field-Effect Transistors
in ACS Energy Letters
Klarbring J
(2024)
Na Vacancy-Driven Phase Transformation and Fast Ion Conduction in W-Doped Na3SbS4 from Machine Learning Force Fields.
in Chemistry of materials : a publication of the American Chemical Society
Klein BP
(2024)
Probing the role of surface termination in the adsorption of azupyrene on copper.
in Nanoscale
Kuganathan N
(2024)
A density functional theory study of defective and doped structures of MgB2 and their interaction with hydrogen
in Materials Chemistry and Physics
Lahiri A
(2023)
Modulating Aluminum Solvation with Ionic Liquids for Improved Aqueous-Based Aluminum-Ion Batteries.
in ACS applied energy materials
Li D
(2023)
Emergent and robust ferromagnetic-insulating state in highly strained ferroelastic LaCoO3 thin films.
in Nature communications
| Title | CCDC 2285006: Experimental Crystal Structure Determination |
| Description | Related Article: Miroslaw Maczka, Maciej Ptak, Anna Gagor, Jan K. Zareba, Xia Liang, Sergejus Balciu¯nas, Oleksandr A. Semenikhin, Olesia I. Kucheriv, Il'ya A. Gural'skiy, Sergiu Shova, Aron Walsh, Ju¯ras Banys, Mantas Šimenas|2023|Chem.Mater.|35|9725|doi:10.1021/acs.chemmater.3c02200 |
| Type Of Material | Database/Collection of data |
| Year Produced | 2023 |
| Provided To Others? | Yes |
| URL | http://www.ccdc.cam.ac.uk/services/structure_request?id=doi:10.5517/ccdc.csd.cc2gpqws&sid=DataCite |
| Title | CCDC 2300288: Experimental Crystal Structure Determination |
| Description | Related Article: Paulina Molinska, Andrew Tarzia, Louise Male, Kim E. Jelfs, James E. M. Lewis|2023|Angew.Chem.,Int.Ed.|||doi:10.1002/anie.202315451 |
| Type Of Material | Database/Collection of data |
| Year Produced | 2023 |
| Provided To Others? | Yes |
| URL | http://www.ccdc.cam.ac.uk/services/structure_request?id=doi:10.5517/ccdc.csd.cc2h6mv6&sid=DataCite |
| Title | CCDC 2300289: Experimental Crystal Structure Determination |
| Description | Related Article: Paulina Molinska, Andrew Tarzia, Louise Male, Kim E. Jelfs, James E. M. Lewis|2023|Angew.Chem.,Int.Ed.|||doi:10.1002/anie.202315451 |
| Type Of Material | Database/Collection of data |
| Year Produced | 2023 |
| Provided To Others? | Yes |
| URL | http://www.ccdc.cam.ac.uk/services/structure_request?id=doi:10.5517/ccdc.csd.cc2h6mw7&sid=DataCite |
| Title | CCDC 2300290: Experimental Crystal Structure Determination |
| Description | Related Article: Paulina Molinska, Andrew Tarzia, Louise Male, Kim E. Jelfs, James E. M. Lewis|2023|Angew.Chem.,Int.Ed.|||doi:10.1002/anie.202315451 |
| Type Of Material | Database/Collection of data |
| Year Produced | 2023 |
| Provided To Others? | Yes |
| URL | http://www.ccdc.cam.ac.uk/services/structure_request?id=doi:10.5517/ccdc.csd.cc2h6mx8&sid=DataCite |
| Title | CCDC 2300291: Experimental Crystal Structure Determination |
| Description | Related Article: Paulina Molinska, Andrew Tarzia, Louise Male, Kim E. Jelfs, James E. M. Lewis|2023|Angew.Chem.,Int.Ed.|||doi:10.1002/anie.202315451 |
| Type Of Material | Database/Collection of data |
| Year Produced | 2023 |
| Provided To Others? | Yes |
| URL | http://www.ccdc.cam.ac.uk/services/structure_request?id=doi:10.5517/ccdc.csd.cc2h6my9&sid=DataCite |
| Title | CCDC 2300292: Experimental Crystal Structure Determination |
| Description | Related Article: Paulina Molinska, Andrew Tarzia, Louise Male, Kim E. Jelfs, James E. M. Lewis|2023|Angew.Chem.,Int.Ed.|||doi:10.1002/anie.202315451 |
| Type Of Material | Database/Collection of data |
| Year Produced | 2023 |
| Provided To Others? | Yes |
| URL | http://www.ccdc.cam.ac.uk/services/structure_request?id=doi:10.5517/ccdc.csd.cc2h6mzb&sid=DataCite |
| Title | Data for 'Grain boundary segregation and phase separation in ceria-zirconia from atomistic simulation' |
| Description | Data for the article 'Grain boundary segregation and phase separation in ceria-zirconia from atomistic simulation', including input and output files for simulations, and scripts to perform data analysis and generate figures. |
| Type Of Material | Database/Collection of data |
| Year Produced | 2023 |
| Provided To Others? | Yes |
| URL | https://zenodo.org/record/8414909 |
| Title | Py-ChemShell 2023 release (v23.0) |
| Description | Py-ChemShell is the python-based version of the ChemShell multiscale computational chemistry environment, a leading package for combined quantum mechanical/molecular mechanical simulations. |
| Type Of Technology | Software |
| Year Produced | 2023 |
| Open Source License? | Yes |
| Impact | The 2023 release of Py-ChemShell contained a number of major new features developed through and in support of the BBSRC "BEORHN" grant, EPSRC "UEMBioMat" and "FEHybCat" grants, InnovateUK "QuPharma" grant, ExCALIBUR "PAX-HPC" and CoSeC support for the Materials Chemistry Consortium. These include improved handling of biomolecular forcefields for QM/MM, of general interest for enzyme modelling, a generic n-layer subtractive embedding scheme, an interface to the basis set exchange, and new interfaces to CASTEP (for periodic QM/MM), TURBOMOLE and PySCF. |
| URL | https://www.chemshell.org |
| Description | ARCHER2 Celebration of Science |
| 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 | Event: Celebration of Science that is generating from access to ARCHER2 supercomputing resources, when experts representing different research communities across the remit of EPSRC and NERC gave presentations. I presented highlights of the work generated by UK's Materials Chemistry HEC Consortium, and was one of the panel experts in the discussion session about UK's readiness for Exascale HPC, including our software, training provided, and RSE careers. |
| Year(s) Of Engagement Activity | 2024 |
| URL | https://www.archer2.ac.uk/community/events/celebration-of-science-2024/ |
| Description | ChemShell presentation at MCC Workshop on the Modelling of Point Defects 2024 |
| Form Of Engagement Activity | A talk or presentation |
| Part Of Official Scheme? | No |
| Geographic Reach | National |
| Primary Audience | Professional Practitioners |
| Results and Impact | You Lu gave a talk on ChemShell QM/MM simulations for defect calculations at the MCC Workshop on the Modelling of Point Defects , 9-11 January 2024, Lancaster. |
| Year(s) Of Engagement Activity | 2024 |
| URL | https://www.mccdefectworkshop.com/ |
| Description | CoSeC presentation at MCC summer conference 2023 |
| Form Of Engagement Activity | A talk or presentation |
| Part Of Official Scheme? | No |
| Geographic Reach | National |
| Primary Audience | Professional Practitioners |
| Results and Impact | Tom Keal gave a presentation on CoSeC support for MCC at the MCC summer conference at Daresbury on 30 June 2023. |
| Year(s) Of Engagement Activity | 2023 |
| URL | https://mcc.hec.ac.uk/events/mcc-conference-2023/ |
| Description | Dirac Workshop |
| Form Of Engagement Activity | A formal working group, expert panel or dialogue |
| Part Of Official Scheme? | No |
| Geographic Reach | National |
| Primary Audience | Professional Practitioners |
| Results and Impact | Participation in a workshop aimed at defining the shape and nature of the UK's future Digital Research Infrastructure, funded as part of DiRAC's ongoing Federation Project. |
| Year(s) Of Engagement Activity | 2023 |
| Description | MMM Hub Software Spotlight: Chemshell |
| Form Of Engagement Activity | Participation in an activity, workshop or similar |
| Part Of Official Scheme? | No |
| Geographic Reach | National |
| Primary Audience | Postgraduate students |
| Results and Impact | As part of the MMMHub software spotlight online workshop series, Dr You Lu from STFC showcased the capabilities of the ChemShell package from a research perspective, as well as spending time looking at exactly how the code can be efficiently run in practice - in particular multinode jobs on Young. Approx 30 people attended online. |
| Year(s) Of Engagement Activity | 2023 |
| URL | https://thomasyoungcentre.org/event/mmm-hub-software-spotlight-chemshell/ |
| Description | Tom Keal UCL Inaugural Lecture 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 | Tom Keal gave his inaugural professorial lecture "Scaling up computational chemistry: from small molecules to complex systems " at UCL Department of Chemistry on 27 April 2023. The event was arranged as a workshop by the Thomas Young Centre with additional speakers Michael Buehl (St Andrews), Kakali Sen (STFC), Xingfan Zhang (UCL) and Keith Butler (QMUL). The inaugural lecture covered a range of topics including the redevelopment of ChemShell and recent work from the EPSRC "UEMBioMat" and "FEHybCat" grants, BBSRC "ENCATS" and "BEORHN" grants, and CoSeC support. |
| Year(s) Of Engagement Activity | 2023 |
| URL | https://thomasyoungcentre.org/event/tyc-inaugural-lecture-thomas-keal/ |