MATERIALS CHEMISTRY HIGH END COMPUTING CONSORTIUM
Lead Research Organisation:
University College London
Department Name: Chemistry
Abstract
High End Computing (HEC) offers exciting opportunities in understanding, developing and increasingly predicting the properties of complex materials; and the scope and power of the techniques continues to expand as the capability of the hardware grows. This project will build on the expertise in the UK Materials Chemistry High End Computing Consortium, in order to exploit the world-leading UK HEC facilities in a wide-ranging programme of research in the chemistry and physics of functional materials, i.e. materials that have important properties and applications. The project will have eight main thematic areas. Energy materials are clearly of key importance, and simulations with HEC offer the opportunity of rapid progress both in modelling and predicting the properties of materials used in energy storage devices, including both batteries and fuel cells; and in materials employed in energy generation technologies. In catalytic science, we will develop realistic models of several key catalytic systems including those used in selective oxidation of hydrocarbons. Surfaces and interfaces control many materials properties and processes including crystal growth and dissolution; simulations are now vital in developing detailed and realistic models. Research into environmental materials is developing rapidly, and simulations offer new opportunities to probe problems such as the immobilisation of pollutants by minerals and the encapsulation of radioactive waste. Defect and nano-chemistry have extensive applications in both catalysis and electronics, and large-scale simulations are essential to understand fundamental structural and electronic properties. Biomaterials science has developed into an exciting and challenging field, and simulations will provide insights into the properties of composites and the fundamental processes of biomineralisation. "Soft Matter" poses novel and fascinating problems, particularly relating to the properties of colloids, polymers and gels of importance in biological systems.
To undertake these difficult and challenging simulations we will need computer code that is optimised for performance on the latest generation of HEC facilities, and the project will play a leading role in the development of code, which can exploit the new facilities.
To undertake these difficult and challenging simulations we will need computer code that is optimised for performance on the latest generation of HEC facilities, and the project will play a leading role in the development of code, which can exploit the new facilities.
Planned Impact
The impact of the work of the Materials Chemistry Consortium is substantial and widespread. Materials performance underpins a large number of industrial processes, which are instrumental in maintaining global wealth and health, as well as playing a key role in developing processes that are both environmentally and economically sustainable. The work supported by the Consortium will have impact on the industrial sector, including chemicals, energy, and electronics industries, on society more generally and on academic communities in chemistry, physics and materials and computational science. The consortium will also help to ensure the continuing leadership of UK science in a strongly competitive field.
The specific areas of impact will be:
(i) Industry, where modelling and simulation are now integral tools in the design and optimisation of materials. All the themes of the Consortium have direct relevance to industries and Consortium members have active collaborations with several UK industries, including Johnson Matthey, GlaxoSmith Kline, and BP. The project will therefore contribute to the continuing competitiveness of the UK economy
(ii) The General Public and policy makers to whom the work of the Consortium will be communicated by the website and a variety of outreach events with which we will promote the key role of materials developments and computational modelling in areas of general interest to the public including energy technologies and policy.
(iii) Academic Groups - both experimental and computational - where the extensive network of the Consortium will ensure the effective dissemination of its results with much of the work of the Consortium feeding into other projects. The software developed will be of wide benefit to both academic and industrial users, while the expertise of the Consortium in managing HEC resources will be of benefit to new consortia
The specific areas of impact will be:
(i) Industry, where modelling and simulation are now integral tools in the design and optimisation of materials. All the themes of the Consortium have direct relevance to industries and Consortium members have active collaborations with several UK industries, including Johnson Matthey, GlaxoSmith Kline, and BP. The project will therefore contribute to the continuing competitiveness of the UK economy
(ii) The General Public and policy makers to whom the work of the Consortium will be communicated by the website and a variety of outreach events with which we will promote the key role of materials developments and computational modelling in areas of general interest to the public including energy technologies and policy.
(iii) Academic Groups - both experimental and computational - where the extensive network of the Consortium will ensure the effective dissemination of its results with much of the work of the Consortium feeding into other projects. The software developed will be of wide benefit to both academic and industrial users, while the expertise of the Consortium in managing HEC resources will be of benefit to new consortia
Organisations
Publications
Wang T
(2017)
Controlling Ag diffusion in ZnO by donor doping: A first principles study
in Acta Materialia
Wang Z
(2018)
First-principles insights into tin-based two-dimensional hybrid halide perovskites for photovoltaics
in Journal of Materials Chemistry A
Wang Z
(2016)
Atomic-Scale Structure and Local Chemistry of CoFeB-MgO Magnetic Tunnel Junctions.
in Nano letters
Warner B
(2015)
Tunable magnetoresistance in an asymmetrically coupled single-molecule junction.
in Nature nanotechnology
Warner B
(2017)
Controlling electronic access to the spin excitations of a single molecule in a tunnel junction.
in Nanoscale
Wei F
(2018)
Synthesis, crystal structure, magnetic and electronic properties of the caesium-based transition metal halide Cs 3 Fe 2 Br 9
in Journal of Materials Chemistry C
Wei F
(2019)
Enhanced visible light absorption for lead-free double perovskite Cs 2 AgSbBr 6
in Chemical Communications
Wellington J
(2018)
Oxygen Vacancy Formation and Water Adsorption on Reduced AnO 2 {111}, {110}, and {100} Surfaces (An = U, Pu): A Computational Study
in The Journal of Physical Chemistry C
Whalley L
(2016)
Phonon anharmonicity, lifetimes, and thermal transport in CH 3 NH 3 PbI 3 from many-body perturbation theory
in Physical Review B
| Description | The Materials Chemistry Consortium is a broadly based but coherent grouping comprising 50 academic groups, which exploits High Performance Computing (HPC) in key areas of the chemistry and physics of materials. The emphasis is on modelling at the atomic and molecular level but with growing links to models at larger length and time scales. Founded in 1994, the Consortium's scientific remit has proved to be highly dynamic with the recruitment of new members and the development of new themes, which include Biomaterials, Nano and Defect Science, Surfaces and Interfaces, Catalysis, Environment, Soft Matter, Energy Generation and Energy Storage. The funding provides 18% of the National Computer Resources, ARCHER, on which the consortium has over 200 users. Outputs include the development and optimisation of internationally leading materials modelling software for HPC, as well as discoveries (e.g. mechanism of phenomena, and the prediction of structure and properties of new or synthesised materials) made upon using these codes within the seven themes listed above. The work of the consortium that benefited from HEC resources allocated under this funding has, so far, generated over 30 publications in leading scientific journals. |
| Exploitation Route | The work of the consortium has relevance and importance to the economy, including manufacturing and pharmaceuticals, General Public and policy makers. The impact of the work of the Materials Chemistry Consortium is substantial and widespread as materials performance underpins a large sector of industry. The development of impact is further fostered by the strong links between the consortium and industrial groups. |
| Sectors | Chemicals,Digital/Communication/Information Technologies (including Software),Education,Electronics,Energy,Environment,Manufacturing, including Industrial Biotechology,Pharmaceuticals and Medical Biotechnology,Security and Diplomacy |
| URL | http://www.ucl.ac.uk/klmc/mcc |
| Description | The project has had major impact on a wide range of academic and industrial groups by both developing software for HPC applications and by its extensive applications programme. The themes within the consortium include several areas of high economic and societal impact including energy materials, catalysis and biomaterials. The members of the consortium have several collaborative projects with industrial laboratories in the chemicals and pharmaceuticals sectors. The consortium model for HPC enabled science is recognised as an effective vehicle for exploiting these resources and has assisted the development of policy for HPC development and applications. The consortium is continuing its effective use of HPC resources with a current EPSRC grant |
| Sector | Chemicals,Digital/Communication/Information Technologies (including Software),Education,Electronics,Energy,Environment,Manufacturing, including Industrial Biotechology,Pharmaceuticals and Medical Biotechnology |
| Impact Types | Societal,Economic,Policy & public services |
| Description | "Shaping Europe's Digital Future - HPC for Extreme Scale Scientific and Industrial Applications" , 19th of April, 2018, Sofia (Bulgarian Presidency invite) |
| Geographic Reach | Europe |
| Policy Influence Type | Influenced training of practitioners or researchers |
| Description | CW12 leading to RSE |
| Geographic Reach | Europe |
| Policy Influence Type | Influenced training of practitioners or researchers |
| Impact | The EPSRC's SSI organises collaborative workshops (CW). In 2012 we published a paper and the an blog that has led to the formation of the UK RSE Association and emergence of RSE groups in the UK and USA, as well as improving an defining best software practices in academia. EPSRC has also acted upon this and announce RSE fellowships. |
| URL | https://www.software.ac.uk/blog/2016-10-06-work-scientific-software-engineers-recognised-academia |
| Description | First RSE Conference - 15-16 September 2016 @ Manchester |
| Geographic Reach | Multiple continents/international |
| Policy Influence Type | Membership of a guideline committee |
| Impact | I was elected at the first voted for UK RSE Executive Committee to advise on its own future and work towards the recognition and professionalisation of software development work within research environments; as UK and USA academia and other research institutions, as well as advise and influence EPSRC and NSFon these needs, the path to and implications when addressing them. |
| URL | https://ukrse.github.io/conf2016 |
| Description | HIGH END COMPUTING MATERIALS CHEMISTRY CONSORTIUM |
| Amount | £489,315 (GBP) |
| Funding ID | EP/R029431/1 |
| Organisation | Engineering and Physical Sciences Research Council (EPSRC) |
| Sector | Public |
| Country | United Kingdom |
| Start | 11/2018 |
| End | 10/2022 |
| Description | Transition metal controlled nitrogen chemistry in zeolite and protein environments using a unified quantum embedding model |
| Amount | £1,022,120 (GBP) |
| Funding ID | EP/R001847/1 |
| Organisation | Engineering and Physical Sciences Research Council (EPSRC) |
| Sector | Public |
| Country | United Kingdom |
| Start | 01/2018 |
| End | 04/2021 |
| Title | Computational Dataset for "Reversible Magnesium and Aluminium-ions Insertion in Cation-Deficient Anatase TiO2" |
| Description | This dataset contains the computational data and analysis for the paper "Reversible Magnesium and Aluminium-Ions Insertion in Cation-Deficient Anatase TiO2" (https://doi.org/10.1038/nmat4976). The repository contains: 1. Input and output files for the DFT calculations, performed using VASP. This is detailed below in the Data section. 2. A `vasp_summary` script, that collects the relevant VASP data into a file `F-TiO2_intercalation_data.yaml`. 3. A Jupyter notebook, `F-TiO2 intercalation energies.ipynb`, containing the data analysis, and code for plotting intercalation energies. 2 and 3 both depend on the vasppy Python module (https://github.com/bjmorgan/vasppy, https://doi.org/10.5281/zenodo.801663), available under the MIT licence. |
| Type Of Material | Database/Collection of data |
| Year Produced | 2017 |
| Provided To Others? | Yes |
| Title | Computational Supporting Dataset: Atomic Insights into Aluminium-Ion Insertion in Defective Hydroxyfluorinated Anatase for Batteries |
| Description | This dataset contains DFT calculation inputs and outputs and analysis codes for calculations of Al intercalation into (OH,F)-substituted anatase TiO2. More details on these calculations and analysis are given in the paper by Legein et al., "Atomic Insights into Aluminium-Ion Insertion in Defective Anatase for Batteries". |
| Type Of Material | Database/Collection of data |
| Year Produced | 2020 |
| Provided To Others? | Yes |
| URL | https://researchdata.bath.ac.uk/id/eprint/815 |
| Title | DFT Dataset for "Interfacial Strain Effects on Lithium Diffusion Pathways in the Spinel Solid Electrolyte Li-Doped MgAl2O4" |
| Description | This dataset contains inputs and outputs for the VASP calculations described in the manuscript "Interfacial Strain Effects on Lithium Diffusion Pathways in the Spinel Solid Electrolyte Li-Doped MgAl2O4", and scripts for extracting the appropriate resulting data into .csv files, for further analysis. For more information see: C. O'Rourke and B. J. Morgan, "Interfacial Strain Effects on Lithium Diffusion Pathways in the Spinel Solid Electrolyte Li-Doped MgAl2O4" The repository consists of 1. Input and output files for a series of VASP calculations. 2. A series of Python command-line scripts for extracting relevant data from these DFT calculations, and collating them in .csv files. |
| Type Of Material | Database/Collection of data |
| Year Produced | 2018 |
| Provided To Others? | Yes |
| Title | Data for "A rapidly-reversible absorptive and emissive vapochromic Pt(II) pincer-based chemical sensor" |
| Description | Data to accompany the article "A rapidly-reversible absorptive and emissive vapochromic Pt(II) pincer-based chemical sensor". This dataset contains data from the computational modelling carried out as part of this study, including optimised structures and simulated optical-absorption spectra. |
| Type Of Material | Database/Collection of data |
| Year Produced | 2017 |
| Provided To Others? | Yes |
| Title | Data for "Anharmonicity in the High-Temperature Cmcm Phase of SnSe: Soft Modes and Three-Phonon Interactions" |
| Description | Raw data to accompany the article "Anharmonicity in the High-Temperature Cmcm Phase of SnSe: Soft Modes and Three-Phonon Interactions" |
| Type Of Material | Database/Collection of data |
| Year Produced | 2016 |
| Provided To Others? | Yes |
| Title | Data for "Chemical and Lattice Stability of the Tin Sulfides" |
| Description | Raw data to accompany the article "Chemical and Lattice Stability of the Tin Sulfides". This dataset includes the optimised structures, force constants, phonon dispersions and density of states curves, and thermodynamic functions for the seven compounds studied in this work. |
| Type Of Material | Database/Collection of data |
| Year Produced | 2017 |
| Provided To Others? | Yes |
| Title | Data for "Crystalline adducts of the Lawsone molecule (2-hydroxy-1,4-naphthaquinone): optical properties and computational modelling" |
| Description | Raw data to accompany the publication "Crystalline adducts of the Lawsone molecule (2-hydroxy-1,4-naphthaquinone): optical properties and computational modelling". |
| Type Of Material | Database/Collection of data |
| Year Produced | 2015 |
| Provided To Others? | Yes |
| Title | Data for "Estimation of semiconductor-like pigment concentrations in paint mixtures and their differentiation from paint layers using first-derivative reflectance spectra" |
| Description | This repository contains key raw data to accompany the article "Estimation of semiconductor-like pigment concentrations in paint mixtures and their differentiation from paint layers using first-derivative reflectance spectra". The repository includes a complete set of reflectance spectra recorded from the paint samples prepared for this work, plus the optimised structures and electronic density-of-states and band-dispersion curves obtained from complementary modelling studies on the three coloured pigments investigated, viz. alpha-HgS (vermillion), tetragonal Pb3O4 (red lead) and SnPb2O4 (lead-tin yellow). Abstract of the publication: Identification of the techniques employed by artists, e.g. mixing and layering of paints, if used together with information about their colour palette and style, can help to attribute works of art with more confidence. In this study, we show how the pigment composition in binary paint mixtures can be quantified using optical-reflectance spectroscopy, by analysis of the peak features corresponding to colour-transition edges in the first-derivative spectra. This technique is found to be more robust than a number of other spectral-analysis methods, which can suffer due to shifts in the transition edges in mixed paints compared to those observed in spectra of pure ones. Our method also provides a means of distinguishing paint mixtures from layering in some cases. The spectroscopy also shows the presence of multiple electronic transitions, accessible within a narrow energy range, to be a common feature of many coloured pigments, which electronic-structure calculations attribute to shallow band edges. We also demonstrate the successful application of the reflectance-analysis technique to painted areas on a selection of medieval illuminated manuscripts. |
| Type Of Material | Database/Collection of data |
| Year Produced | 2016 |
| Provided To Others? | Yes |
| Title | Data for "Solid-state chemistry of glassy antimony oxides" |
| Description | Data to accompany the article "Solid-state chemistry of glassy antimony oxides". |
| Type Of Material | Database/Collection of data |
| Year Produced | 2015 |
| Provided To Others? | Yes |
| Title | Data for "Suppression of lattice thermal conductivity by mass-conserving cation mutation in multi-component semiconductors" |
| Description | In semiconductors almost all heat is conducted by phonons (lattice vibrations), which is limited by their quasi-particle lifetimes. Phonon-phonon interactions represent scattering mechanisms that produce thermal resistance. In thermoelectric materials, this resistance due to anharmonicity should be maximised for optimal performance. We use a first-principles lattice-dynamics approach to explore the changes in lattice dynamics across an isostructural series where the average atomic mass is conserved: ZnS to CuGaS2 to Cu2ZnGeS4. Our results demonstrate an enhancement of phonon interactions in the multernary materials and confirm that lattice thermal conductivity can be controlled independently of the average mass and local coordination environments. |
| Type Of Material | Database/Collection of data |
| Year Produced | 2016 |
| Provided To Others? | Yes |
| Title | Data for "The Impact of Tilt Grain Boundaries on the Thermal Transport in Perovskite SrTiO3 Layered Nanostructures. A Computational Study" |
| Description | Datasets for computer simulations of tilt grain boundaries in SrTiO3, used for lattice dynamics and molecular dynamics calculations. These calculations were used in the paper, "The Impact of Tilt Grain Boundaries on the Thermal Transport in Perovskite SrTiO3 Layered Nanostructures: A Computational Study," to demonstrate how nanoscale structural features may be identified that can facilitate thermal transport in technologically important nanostructured materials such as SrTiO3. |
| Type Of Material | Database/Collection of data |
| Year Produced | 2018 |
| Provided To Others? | Yes |
| Title | Data for Ab Initio Molecular-Dynamics Simulation of Neuromorphic Computing in Phase-Change Memory Materials |
| Description | Raw data to accompany the article Ab Initio Molecular-Dynamics Simulation of Neuromorphic Computing in Phase-Change Memory Materials. |
| Type Of Material | Database/Collection of data |
| Year Produced | 2015 |
| Provided To Others? | Yes |
| Title | Data to accompany the article "Lattice dynamics of the tin sulphides SnS2, SnS and Sn2S3: vibrational spectra and thermal transport" |
| Description | This repository contains key raw data from the calculations performed in the manuscript, including the optimised structures, data from the lattice-dynamics calculations, the simulated spectra and the thermal-conductivity tensors. |
| Type Of Material | Database/Collection of data |
| Year Produced | 2017 |
| Provided To Others? | Yes |
| Title | Dataset for "Intrinsic flexibility of the EMT zeolite framework under pressure" |
| Description | A collection of the data used, and reported in the article "Intrinsic flexibility of the EMT zeolite framework under pressure". This includes high pressure powder X-ray diffraction data collected on the ID15B and ID27 beamlines at the European Synchrotron Radiation Facility (ESRF). It also includes the data from first-principles comparative DFT and lattice-dynamics calculations to calculate the lattice energy and vibrational entropy of the EMT and FAU frameworks. The purpose of this research was to gain a more coherent understanding as to the role of the organic additive 18-crown-6 ether to differentiate between synthesis of EMT and FAU-type zeolites. From the results, it is demonstrated that the 18-crown-6 ether molecule plays a crucial role in the free-energy of crystallisation, driving the framework assembly process towards the EMT topology. |
| Type Of Material | Database/Collection of data |
| Year Produced | 2019 |
| Provided To Others? | Yes |
| Title | Dataset for "Native Defects and their Doping Response in the Lithium Solid Electrolyte Li7La3Zr2O12" |
| Description | This dataset contains the computational data and analysis for the paper "Native Defects and their Doping Response in the Lithium Solid Electrolyte Li7La3Zr2O12". It includes input and output files for the density functional theory (DFT) calculations, performed using VASP. Data extraction relies on the vasppy Python module (https://github.com/bjmorgan/vasppy, https://doi.org/10.5281/zenodo.801663), available under the MIT licence. |
| Type Of Material | Database/Collection of data |
| Year Produced | 2019 |
| Provided To Others? | Yes |
| URL | https://researchdata.bath.ac.uk/id/eprint/691 |
| Title | Dataset for "Partial Cation Substitution Reduces Iodide Ion Transport in Lead Iodide Perovskite Solar Cells" |
| Description | The dataset includes UV-Vis, XRD, impedance and JV data for inverted NiO perovskite solar cells where the MA+ cation has been partially substituted. |
| Type Of Material | Database/Collection of data |
| Year Produced | 2019 |
| Provided To Others? | Yes |
| Title | IN_mW_Aug2020.csv |
| Description | Dataset for the manuscript "Predicting Heterogeneous Ice Nucleation With a Data-Driven Approach" (DOI: 10.1038/s41467-020-18605-3) |
| Type Of Material | Database/Collection of data |
| Year Produced | 2020 |
| Provided To Others? | Yes |
| URL | https://figshare.com/articles/dataset/IN_mW_Aug2020_csv/12855563 |
| Title | IN_mW_Aug2020.csv |
| Description | Dataset for the manuscript "Predicting Heterogeneous Ice Nucleation With a Data-Driven Approach" (DOI: 10.1038/s41467-020-18605-3) |
| Type Of Material | Database/Collection of data |
| Year Produced | 2020 |
| Provided To Others? | Yes |
| URL | https://figshare.com/articles/dataset/IN_mW_Aug2020_csv/12855563/1 |
| Title | Materials modelling Software optimised for HPC platforms |
| Description | We have optimised a range of extensively used materials modelling codes for use on HPC platforms |
| Type Of Material | Computer model/algorithm |
| Year Produced | 2006 |
| Provided To Others? | Yes |
| Impact | The impact is very wide as it enables many academic and industrial users to optimise their use of HPC platforms |
| URL | http://www.ucl.ac.uk/klmc/mcc |
| Title | Nanostructuring perovskite oxides: The impact of SrTiO3 nanocubes 3D self-assembly on thermal conductivity |
| Description | The research demonstrates that nanostructuring the perovskite oxide SrTiO3 via 3D assemblage of nanocubes leads to a lower the thermal conductivity over a broad range of temperatures. This is particularly valuable in thermoelectric materials applications. The assemblages are comprised of pristine perovskite grain interiors confined by SrO or TiO2-rich interfaces resembling Ruddlesden Popper and Magneli phases. The research also demonstrates that it is possible to generate vibrational fingerprints of the by a combination of lattice and molecular dynamics. TiO2-rich assemblages display splitting of the active modes similar to anatase providing a way to distinguish them from SrO-rich assemblages. Finally, we show that the IR active low vibrational frequencies are sensitive to the structure and could provide an efficient experimental route for identifying and characterizing materials with very low thermal conductivity. The results are in the paper, while the repository contains the structures of all of the related structures used in the lattice and molecular dynamics calculations. |
| Type Of Material | Database/Collection of data |
| Year Produced | 2016 |
| Provided To Others? | Yes |
| Title | Stability and Mobility of Supported Nin (n = 1-10) Clusters on ZrO2(111) and YSZ(111) Surfaces: a Density Functional Theory Study |
| Description | The performance of supported metal catalysts, such as nickel nanoparticles decorating yttria-stabilized zirconia (YSZ), depends on their microstructure and the metal-support interface. We have used spin polarized density functional theory (DFT) to evaluate the interaction of Nin (n=1-10) clusters with ZrO2(111) and YSZ(111) surfaces. The calculations were carried out using the Vienna Ab-initio Simulation Package (VASP). The data described here are: 1- the clustering energy, the cohesive energy, and the perpendicular interaction energy (of Nickel cluster on both ZrO2(111) and YSZ(111) surfaces) as a function of the Nickel cluster size. 2- the hoping rate of one Ni atom as a function of the of the temperature (on YSZ(111) surface). 3- the evolution of the coverage, as a function of time, of Nin clusters on top of YSZ(111). |
| Type Of Material | Database/Collection of data |
| Year Produced | 2018 |
| Provided To Others? | Yes |
| Title | Structures for cyclic carbonate calculations |
| Description | CO2 is a greenhouse gas for which reduction in atmospheric levels is a current imperative. Commonly we think of reducing emissions or removing and CO2 in sequestration. An attractive alternative would be to use CO2 as a chemical feedstock and the production of cyclic carbonates offers one approach to this. In this work we have used a combined experimental/theory methodology to look at the addition of CO2 to epoxides formed from cyclic alkenes. We show how the reactivity of the epoxides to form carbonates depends on the ring size of the cyclic alkene. Mechanistic insight has been obtained from DFT calculations using the Gaussian programme with the B3LYP functional and a 6-31G(d,p) basis set. The resulting structures are deposited here and indexed according to the mechanism presented in the publication. The data is stored as Materials Studio .car files which contains the element type and x,y,z co-ordinates of all atoms in a simple format. |
| Type Of Material | Database/Collection of data |
| Year Produced | 2017 |
| Provided To Others? | Yes |
| Description | DL_Software |
| Organisation | Science and Technologies Facilities Council (STFC) |
| Department | ISIS Neutron and Muon Source |
| Country | United Kingdom |
| Sector | Academic/University |
| PI Contribution | We are contributing expertise and know-how assistance to two research programs of: - dynamics in zeolites at the Catalysis Hub at Harwell Innovation Centre (PhD student) - dynamics of water and water models potential refinement for water in confined space at ISIS (RAL International Fellow) |
| Collaborator Contribution | Based on these two collaborations we have received substantial funding to advance the functionality and versatility of DL_FIELD and DL_ANALYSER |
| Impact | Based on these two collaborations we have received substantial funding to advance the functionality and versatility of DL_FIELD and DL_ANALYSER |
| Start Year | 2018 |
| Description | EMMC ASBL - European Materials Modelling Council |
| Organisation | Vienna University of Technology |
| Country | Austria |
| Sector | Academic/University |
| PI Contribution | The non-profit Association, EMMC ASBL, was created in 2019 to ensure continuity, growth and sustainability of EMMC activities for all stakeholders including modellers, materials data scientists, software owners, translators and manufacturers in Europe. We act as a Organisational Assembly Chair and Software Focus Area Chair |
| Collaborator Contribution | The EMMC considers the integration of materials modelling and digitalisation critical for more agile and sustainable product development. |
| Impact | White papers (EU Research and Innovation Roadmap) and conferences organisation. Multi-disciplinary. |
| Start Year | 2014 |
| Description | Merging TTM prototyping work with the assistance of Galvin Khiara at UCL |
| Organisation | University College London |
| Country | United Kingdom |
| Sector | Academic/University |
| PI Contribution | Merging TTM prototyping work with the assistance of Galvin Khiara at UCL |
| Collaborator Contribution | The fist EPSRC Software for the Future funding only brought up prototyping of the Two Temperature Model in DL_POLY. This collaboration tried to bring up to date that work and prepare it for merging so that it can be made official. |
| Impact | Updating and making the Two Temperature Model fit for purpose. Multidisciplinary: Physics, Chemistry, Materisal, Engineering. |
| Start Year | 2016 |
| Description | Multipolar Electrostatics - Henry Boateng at Bates College |
| Organisation | Bates College |
| Country | United States |
| Sector | Academic/University |
| PI Contribution | The principal author of the general (Cartesian) multipolar electrostatics methodology is a visiting scientist at STFC. He has visited twice since the grant ended and has worked on improving the software implementation and solving numerical challenges (singularities) with respect to bridging the multipolar and Druder polarisation technologies. |
| Collaborator Contribution | He has visited twice since the grant ended and has worked on improving the software implementation and solving numerical challenges (singularities) with respect to bridging the multipolar and Druder polarisation technologies. |
| Impact | The outcome is software functionality, capability and quality. Multidisciplinary: Physics, Chemistry, Mathematics, Materials, Software. |
| Start Year | 2015 |
| Description | QUB partner - Jorge Kohanoff, Gareth Tribello, Carles Triguero |
| Organisation | Queen's University Belfast |
| Country | United Kingdom |
| Sector | Academic/University |
| PI Contribution | We are working on the same EPSRC grant to investigate nanobubbles phenomena. |
| Collaborator Contribution | They have been testing and employing our developments in their modelling of nanobubbles phenomena. |
| Impact | PLUMED integrability in DL_POLY_4. |
| Start Year | 2015 |
| Description | SPME Electrostatics modernisation |
| Organisation | University of Oxford |
| Country | United Kingdom |
| Sector | Academic/University |
| PI Contribution | This is part of the DL_POLY modernisation exercise and involves Ian Bush as the materials science EPSRC software fellow at Oxford University |
| Collaborator Contribution | SPME Electrostatics verification, modularisation and general modernisation. |
| Impact | SPME Electrostatics verification, modularisation and general modernisation. |
| Start Year | 2018 |
| Title | DL_POLY_4 - PLUMED integrability |
| Description | Integrability with a third party open source library for metadynamics methodology |
| Type Of Technology | Software |
| Year Produced | 2016 |
| Open Source License? | Yes |
| Impact | Increased usability and offering to vast range of new methodology developed by other communities. |
| URL | http://www.ccp5.ac.uk/DL_POLY/ |
| Title | DL_POLY_4 - Shell (Druder) polarisation handled on multipolar level |
| Description | General Purpose Molecular Dynamics Program |
| Type Of Technology | Software |
| Year Produced | 2016 |
| Open Source License? | Yes |
| Impact | The "Shell (Druder) polarisation handled on multipolar level" provide access to inclusion of more physics by accounting for induced polarisation in various materials models. |
| URL | http://www.ccp5.ac.uk/DL_POLY/ |
| Title | Py-ChemShell alpha release |
| 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 | 2017 |
| Open Source License? | Yes |
| Impact | An initial alpha release of Py-ChemShell was made in December 2017 and is now being tested in preparation for the first full release. |
| URL | http://www.chemshell.org |
| Description | "CCP5 Molecular Simulation Tools" (Invited Speaker), 25 April 2016, Faculty of Chemistry, University of Sofia, Bulgaria. |
| Form Of Engagement Activity | A talk or presentation |
| Part Of Official Scheme? | No |
| Geographic Reach | Local |
| Primary Audience | Postgraduate students |
| Results and Impact | "CCP5 Molecular Simulation Tools" (Invited Speaker),), 25 April 2016, Faculty of Chemistry, University of Sofia, Bulgaria. |
| Year(s) Of Engagement Activity | 2016 |
| Description | "CCP5 Molecular Simulation Tools" (Invited Speaker), 7 December 2015, Faculty of Chemistry, University of Sofia, Bulgaria. |
| Form Of Engagement Activity | A talk or presentation |
| Part Of Official Scheme? | No |
| Geographic Reach | Local |
| Primary Audience | Postgraduate students |
| Results and Impact | "CCP5 Molecular Simulation Tools" (Invited Speaker),), 7 December 2015, Faculty of Chemistry, University of Sofia, Bulgaria. |
| Year(s) Of Engagement Activity | 2015 |
| Description | "DL_POLY multipolar electrostatics methodology and results" (Invited Speaker), Beyond point charges: novel electrostatic developments in force fields, CECAM-HQ-EPFL, Lausanne, Switzerland, 4-7 April, 2016 |
| Form Of Engagement Activity | Participation in an activity, workshop or similar |
| Part Of Official Scheme? | No |
| Geographic Reach | International |
| Primary Audience | Postgraduate students |
| Results and Impact | 92. "DL_POLY multipolar electrostatics methodology and results" (Invited Speaker), Beyond point charges: novel electrostatic developments in force fields, CECAM-HQ-EPFL, Lausanne, Switzerland, 4-7 April, 2016 |
| Year(s) Of Engagement Activity | 2016 |
| Description | "DL_POLY multipolar electrostatics" (Invited Speaker), Advanced Potential Energy Surfaces, Division of Physical Chemistry, 252 National ACS Meeting, Philadelphia, PA, 21-25 August 2016. |
| Form Of Engagement Activity | A talk or presentation |
| Part Of Official Scheme? | No |
| Geographic Reach | International |
| Primary Audience | Professional Practitioners |
| Results and Impact | 95. "DL_POLY multipolar electrostatics" (Invited Speaker), Advanced Potential Energy Surfaces, Division of Physical Chemistry, 252 National ACS Meeting, Philadelphia, PA, 21-25 August 2016. |
| Year(s) Of Engagement Activity | 2016 |
| Description | 3rd EMMC International Workshop - EMMC 2021 / March 2-4, 2021 / online |
| Form Of Engagement Activity | Participation in an activity, workshop or similar |
| Part Of Official Scheme? | No |
| Geographic Reach | International |
| Primary Audience | Industry/Business |
| Results and Impact | Plenary Talks Sir C. Richard A. Catlow (University College London and Cardiff University, United Kingdom) Interatomic Potentials - Why we still need them and how can we improve them Emanuele Ghedini (University of Bologna, Italy) From ontology to practical applications Bryce Meredig (Citrine Informatics, USA) Digitalisation of materials innovation Nicola Marzari (EPFL, Switzerland) The digital infrastructures for 21st-century science Anne de Baas (Belgium) Ontology for business opportunities for simulation and comparison of methods Søren Bøwadt (European Commission DG Research & Innovation, EC) Materials modelling and digitalisation - a key enabler for industrial innovation in Horizon Europe Melanie Herman (Airbus, France) Challenges for Airbus in the domain of the digitalization of Composite materials |
| Year(s) Of Engagement Activity | 2021 |
| URL | https://emmc.eu/emmc-2021/program/ |
| Description | ADDoPT Digital Design Showcase, The Clayton Hotel, London, 28/03/2019 |
| Form Of Engagement Activity | Participation in an activity, workshop or similar |
| Part Of Official Scheme? | No |
| Geographic Reach | National |
| Primary Audience | Industry/Business |
| Results and Impact | Showcasing the work of DL_Software based work-flows on crystal dissolution for ADDoPT (Big Pharma) |
| Year(s) Of Engagement Activity | 2019 |
| URL | https://www.addopt.org/events/events_list/showcase/ |
| Description | Bilateral International Meeting organised by the Royal Society and the French Academy of Sciences on 20-21 February 2019 |
| Form Of Engagement Activity | A talk or presentation |
| Part Of Official Scheme? | No |
| Geographic Reach | International |
| Primary Audience | Professional Practitioners |
| Results and Impact | BIMs are multidisciplinary meetings, designed to bring together outstanding early career scientists and senior scientists in an environment which encourages informal networking and discussion, and to explore opportunities for international and cross-disciplinary collaborations. BIMs are held in the UK and abroad, in partnership with strategically important partners in priority countries. This meeting will provide established scientists in the fields of a) supercomputing in the physical sciences and, b) biomathematics the opportunity to meet and liaise with their peers. The researchers will work in topic-specific groups to learn about and discuss the latest developments and to promote connections between their institutions and in follow-up work to continue to advance their respective fields. We hope that the meeting will provide a continued venue for UK and French scientists to consider future collaborations whilst learning about the latest work in each other's universities and research institutions. Discussion sessions following each speaker and interdisciplinary breaks and plenary discussions will also examine potential intersections of the work of the participating scientists. In addition to lectures delivered by established scientists, the meeting will give early career scientists the opportunity to attend and present their own research during a poster session following the lectures on the first day of the meeting. The invited talk will give an overview of the path of scientific software via the formation of computational communities in the UK with a link to supercomputing. It will continue with challenges in hardware advancements and in sustaining software creation in academic and public research organisations. Observations on how the academic eco-system reacts to these will be made. The talk will also present a general view of the software market evolution and the challenge of sustainability within, comparing and contrasting commercial and academic paths. The talk will also include a short review of the software knowhow within the group (Computational Chemistry). |
| Year(s) Of Engagement Activity | 2018 |
| URL | https://royalsociety.org/science-events-and-lectures/for-scientists/ |
| Description | CCP5 MINI-WORKSHOP: TWO-TEMPERATURE MOLECULAR DYNAMICS, 9 MARCH 2020, STFC DL |
| Form Of Engagement Activity | Participation in an activity, workshop or similar |
| Part Of Official Scheme? | No |
| Geographic Reach | International |
| Primary Audience | Professional Practitioners |
| Results and Impact | This one-day mini-workshop aims to bring together researchers working on two-temperature molecular dynamics (2T-MD), an atomistic modelling technique that incorporates electronic energy effects, to discuss developments in its theory, algorithms and applications. These may include - but are not limited to - implementation of 2T-MD in molecular dynamics (MD) codes, parameterisation of electronic properties, development of appropriate atomic force fields (including dependence on electronic temperature), and its scope in modelling materials subjected to radiation events. 2T-MD augments atomistic MD simulations by coupling them to the two-temperature model (TTM), which represents diffusion of electronic energy and energy transfers between electrons and atoms. This coupling enables MD to more accurately model energetic radiation events - e.g. particle collision cascades, laser beam irradiation - by taking account of both elastic ionic collisions and inelastic electron scattering. The available time and length scales make 2T-MD an attractive modelling method to look at both the immediate and long-term effects of radiation events on large-scale atomic structures. The mini-workshop is aimed at any researcher who currently uses 2T-MD or would be interested in using 2T-MD for their research. Talks on any aspect of 2T-MD are welcome - titles and abstracts can be supplied in the mini-workshop registration form at https://www.ccp5.ac.uk/node/351 Registration deadline: Monday 2nd March 2020 Registration fee: No cost (tea/coffee and lunch supplied), but participants must cover their own travel costs We would like to thank CCP5 for sponsoring this workshop and look forward to seeing you in Daresbury. Michael Seaton, UKRI STFC Daresbury Laboratory Samuel Murphy, Lancaster University Date: Monday, March 9, 2020 - 09:00 to 17:00 |
| Year(s) Of Engagement Activity | 2020 |
| URL | https://www.ccp5.ac.uk/node/360 |
| Description | CCP5 Summer School 2017 - 9-18 July 2017 @ University of Lancaster |
| Form Of Engagement Activity | Participation in an activity, workshop or similar |
| Part Of Official Scheme? | No |
| Geographic Reach | International |
| Primary Audience | Postgraduate students |
| Results and Impact | CCP5 Summer School was organised for the second year at University of Lancaster, in July 2017 for 10 days and was attended by 67 participants, from all over the world. Dr. Alin Elena took over from Dr. John Purton the running and organisational responsibilities for the school. The school involved not only distinguished academic speakers but also trainers and lecturers from other CoSeC consortia such as HEC-MCC, UKCOMES, CPUK and CCP5. |
| Year(s) Of Engagement Activity | 2017 |
| URL | https://www.ccp5.ac.uk/summer_school_2017 |
| Description | CCP5 Workshop for Experimentalist and Industrialists @ Diamond 5-7 November, 2018 : DL_Software, DL_POLY & Molecular Simulation talk. |
| Form Of Engagement Activity | A talk or presentation |
| Part Of Official Scheme? | No |
| Geographic Reach | National |
| Primary Audience | Industry/Business |
| Results and Impact | CCP5 Workshop for Experimentalist and Industrialists @ Diamond 5-7 November, 2018. The purpose of this activity was to introduce researchers, who are not very familiar with the modelling and simulation capabilities and initiatives within CCP5 |
| Year(s) Of Engagement Activity | 2018 |
| URL | http://ccp5.ac.uk |
| Description | CCP5/CCPBioSim Molecular Simulation and Training School - Materials and Biomolecules, 13-17 May 2019, Universidad Católica del Norte, Antofagasta, Chile |
| Form Of Engagement Activity | Participation in an activity, workshop or similar |
| Part Of Official Scheme? | No |
| Geographic Reach | International |
| Primary Audience | Postgraduate students |
| Results and Impact | Computational methods are a powerful tool that can be used to tackle problems inherent to research in all areas of natural sciences and engineering. They can be applied in fields such as material discovery, chemistry of reactions, biological processes and drug design among others. The versatility and wide range of applications of molecular simulations has led to these techniques being considered as the third methodology together with experiments and theoretical work to study processes in many areas of the physical sciences. This school has as a main goal to provide researchers, PhD and Master students with training on the use of computational techniques used to simulate molecular systems. This school is intended mainly for newcomers to the science of molecular simulations and will provide a comprehensive introduction to the methodology, practical sessions and examples oriented to show the versatility of these methods. The practical sessions will give the attendees practice in internationally leading simulation codes which are free to use. |
| Year(s) Of Engagement Activity | 2019 |
| URL | https://www.ccp5.ac.uk/cs2019/ |
| Description | ChemShell presentation at MCC General Meeting, July 2019 |
| Form Of Engagement Activity | A talk or presentation |
| Part Of Official Scheme? | No |
| Geographic Reach | National |
| Primary Audience | Study participants or study members |
| Results and Impact | You Lu gave a 20 mins talk about the then-latest progress of the ChemShell software. |
| Year(s) Of Engagement Activity | 2019 |
| Description | ChemShell presentation at MCC conference, Lincoln, September 2018 |
| Form Of Engagement Activity | A talk or presentation |
| Part Of Official Scheme? | No |
| Geographic Reach | International |
| Primary Audience | Professional Practitioners |
| Results and Impact | Tom Keal gave a presentation on recent ChemShell developments at the Materials Chemistry Consortium conference at the University of Lincoln on 4 September 2018. |
| Year(s) Of Engagement Activity | 2018 |
| Description | ChemShell training at Imperial College (DL_SOFTWARE workshop) - December 2019 |
| Form Of Engagement Activity | Participation in an activity, workshop or similar |
| Part Of Official Scheme? | No |
| Geographic Reach | International |
| Primary Audience | Professional Practitioners |
| Results and Impact | Tom Keal and You Lu gave ChemShell training as part of the DL_SOFTWARE workshop held at Imperial College, and discussed plans for future research with the trainees. |
| Year(s) Of Engagement Activity | 2019 |
| Description | CoSeC presentation at MCC meeting, January 2020 |
| 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 recent CoSeC and SAINT developments at the Materials Chemistry Consortium meeting at UCL, 6 January 2020 |
| Year(s) Of Engagement Activity | 2020 |
| Description | Code Modernisation for INTEL Multi Core and Xeon Phi Architectures - 25-28 April 2016 @ IICT, BAS, Sofia, Bulgaria |
| Form Of Engagement Activity | Participation in an activity, workshop or similar |
| Part Of Official Scheme? | No |
| Geographic Reach | International |
| Primary Audience | Postgraduate students |
| Results and Impact | Code Modernisation for INTEL Multi Core and Xeon Phi Architectures - 25-28 April 2016 Event: This technical training school was organised by National Center for Supercomputing Applications (NCSA) in assistance with INTEL (UK) and Science and Technologies Facilities Council (STFC, UK). It was held at the Institute of Information and Communication Technologies, Bulgarian Academy of Sciences (Sofia). Target: The school was aimed at final year master students, PhD students, and young researchers in computational sciences and engineering, interested in applying the emerging technologies on high performance computing to their research. Contents: The school focused on software modernisation techniques needed for the next generation of supercomputers with highly dense parallel architectures, both homogeneous (INTEL Xeon) and hybrid with acceleration co-processor (INTEL Xeon Phi). The school program comprised of lectures and training exercises (labs) to address the crucial aspects of both the implementation of new HPC applications as well as the re-factoring of existing ones. INTEL committed two trainers and arranged for training laptops with a dedicated network switch and two INTEL XeonPhi servers. Pre-requisites: Knowledge of parallel computer architectures, parallel programming with MPI and/or OpenMP with Fortran and/or C programing languages within a linux shell environment. Lecturers: The lecturers included both INTEL professionals as well as experienced research software engineers (RSEs) from the UK and Bulgaria. • Stephen Blair-Chappell (INTEL, UK) • Victor Gamayonov (INTEL, UK) • Dr. Alin-Marin Elena (STFC Daresbury Laboratory, UK) • Dr. Michael Seaton (STFC Daresbury Laboratory, UK) • Dr. Ilian Todorov (STFC Daresbury Laboratory, UK) • Dr. Peicho Petkov (NCSA, Bulgaria) Outcome: The presented software engineering techniques for high productivity languages complemented the more traditional lectures on parallel programming, to allow for the implementation and continual modernisation of applications that needed to be maintained across complex and fast evolving HPC architectures. The school was attended by over 30 participants, half of which seasoned researchers and academics from BAS, the University of Technology (Sofia) and the Faculty of Physics at the University of Sofia, and half students from the aforementioned Universities . The school was also transmitted to 25 students at the University of Technology in Plovdiv. There were commercial software companies attendees from (Rila Solutions, Bulgaria). The school was very popular and received very well which necessitated the organisation of a second school to affirm the newly trained skills, expand them and train further skills by targeting better the attendees' demand. |
| Year(s) Of Engagement Activity | 2016 |
| URL | https://events.prace-ri.eu/event/571/?filterActive=1&showDate=26-April-2016&showSession=25 |
| Description | Combining multi-scale simulation and scattering for structural analysis of complex systems |
| Form Of Engagement Activity | A formal working group, expert panel or dialogue |
| Part Of Official Scheme? | No |
| Geographic Reach | International |
| Primary Audience | Professional Practitioners |
| Results and Impact | Atomistic simulation is increasingly being used to interpret small angle and total scattering data in disordered and soft matter systems. The method allows introduction of known constraints (e.g. molecular geometry and interaction energies) into the structure determination and refinement, and give as output an atomistically detailed structural ensemble consistent with the data. Two key examples include Empirical Potential Structure Refinement (EPSR) [1] and its application to the interrogation of liquid and amorphous systems utilising total neutron and X-ray scattering data, and SASSIE for calculations of SAXS/SANS from biological molecules in solution [2,3]. These tools, and other similar methods [4] have yielded a large volume very high quality science in a wide number of fields. In particular, EPSR has transformed structure determination in molecular liquids and allowed the study of increasingly complex and varied systems [5,6,7]. The recent developments of wide Q-range neutron scattering instruments (e.g. NIMROD at ISIS (UK) and NOVA and TAIKAN at J-PARC(Japan)) and the enhanced availability of combined SAXS/WAXS at both synchrotrons and as lab sources, increasingly mean that both atomistic and mesoscale structures can be investigated simultaneously. Furthermore, there is a push to study ever more complex and applied systems e.g. large surfactant micelles, polymer conjugates and heterogeneous systems. These trends mean that computational and methodological limits are frequently being met, particularly when both atomistic and mesoscale structure need to be understood together. This workshop will bring together experts from the neutron scattering and simulation communities, with experience of a variety of different systems and techniques, in order to explore new methods that will drive forward the interpretation and refinement of scattering data across the multiple length scales probed by the current, and indeed the next, generation of instrumentation. Potential methods to explore include the use of Coarse-Grained (CG) simulation [6], multi-box simulation (i.e. many simulations representing parts of the system that are recombined to form the total structure factor), simulation constrained by SAXS/SANS data fitting and Bayesian or machine learning approaches. The development of these techniques in the present context, however, is in its infancy, with a number of open problems remaining: How to simultaneously refine simulations at different length-scales? How to efficiently calculate scattering from CG simulations? Which are the most appropriate methods for mapping atomistic structures to coarse grained ones? What level of coarse-graining is appropriate for a system? Can additional measurements be added into the refinement the structure? This timely workshop will bring together experts in these emerging techniques with the aim of building a community working towards a set of solutions for structural understanding of multiscale systems from scattering experiments. |
| Year(s) Of Engagement Activity | 2021 |
| URL | https://www.cecam.org/workshop1698/ |
| Description | DL ChemShell training January 2019 |
| 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 and You Lu gave ChemShell training to a group of 6 researchers from UCL |
| Year(s) Of Engagement Activity | 2019 |
| Description | DL_POLY CECAM Extended Software Development Workshop for Atomistic, Meso- and Multiscale Methods on HPC Systems, 6-7 Sep 2018 |
| Form Of Engagement Activity | A formal working group, expert panel or dialogue |
| Part Of Official Scheme? | No |
| Geographic Reach | International |
| Primary Audience | Professional Practitioners |
| Results and Impact | DL_POLY CECAM Extended Software Development Workshop for Atomistic, Meso- and Multiscale Methods on HPC Systems. |
| Year(s) Of Engagement Activity | 2018 |
| Description | DL_POLY'S 25TH ANNIVERSARY SPECIAL MEETING- 3rd November 2017 @ Chicheley Hall |
| Form Of Engagement Activity | Participation in an activity, workshop or similar |
| Part Of Official Scheme? | No |
| Geographic Reach | International |
| Primary Audience | Professional Practitioners |
| Results and Impact | The event was organised to celebrate the DL_POLY project anniversary and its successes with former and current project contributors and stakeholders. Molecular Simulation Special Issue To celebrate the project anniversary we have organised a Molecular Simulation special issue "DL_POLY: Twenty five years of molecular dynamics evolution". The papers will be refereed and will focus on modelling, methodology or numerical/algorithm/software developments related to or carried out with the help of DL_POLY (or its spinoffs DL_MULTI, DL_MESO_DPD). We are looking for high standard unpublished research as well as new angle reflections and summaries of recently published research (with appropriate citations and acknowledgements to originally published work) Submission Site Information for authors The submission deadline is at the end of January 2018. PROGRAMME 3 November 2017 08.30-09.00 Registration with Tea/Coffee 09.00-09.05 Official opening (Ilian Todorov) Chair: Ilian Todorov 09.05-09.35 Prof. Martin Dove (QMUL) - Molecular dynamics simulations of carbon capture by porous hybrid materials 09.40-10.10 Dr. Patrice Bordat (University of Pau) - Solvation and free energy module implemented in DL_POLY: Study for a preferential CO2/CH4 adsorption in silica monoliths 10.15-10.35 Tea/Coffee Break Chair: Tim Forester 10.40-11.10 Prof. John Harding (University of Sheffield) - Understanding biomineralisation: what has DL_POLY ever done for us? 11.15-11.45 Dr. Simone Melchionna (ISC-CNR) - Proteins and multiscale biology: the long time legacy of DL_POLY 11.50-12.20 Prof. Richard Catlow (UCL/University of Cardiff) - Molecular dynamics in Catalytic systems 12.25-13.25 Lunch Chair: Maurice Leslie 13.30-14.00 Dr. Kostya Trachenko (QMUL) - Using DL_POLY to understand radiation damage effects and soft matter (glasses, liquids, supercritical fluids) 14.05-14.35 Dr. P.-L. Chau (Institut Pasteur) - General Anaestheics and Membrane Interactions 14.40-15.10 Dr. David Quigley (University of Warwick) - The Hackademic Approach to Simulations with DL_POLY 15.10-15.30 Tea/Coffee Break Chair: Neil Allan 15.35-16.05 Prof. Steve Parker (University of Bath) - Atomistic Simulations of Oxide and Mineral Interfaces 16.10-16.40 Prof. Martyn Guest (University of Cardiff) - DL_POLY - A Performance Overview; Analysing, Understanding and Exploiting available HPC Technology 16.45-17.25 Closing Remarks by Prof. William Smith - A Short History of DL_POLY |
| Year(s) Of Engagement Activity | 2017 |
| URL | https://www.ccp5.ac.uk/events/dl_poly_25 |
| Description | DL_SOFTWARE TRAINING WORKSHOP VENUE: THE UNIVERSITY OF MANCHESTER (RENOLD BUILDING) DATE: 10-12 DECEMBER 2018 |
| Form Of Engagement Activity | Participation in an activity, workshop or similar |
| Part Of Official Scheme? | No |
| Geographic Reach | International |
| Primary Audience | Postgraduate students |
| Results and Impact | The aim of this 3-day workshop is to provide training in DL_Software packages. DL_Software is the collective term for a number of scientific software packages developed at Daresbury Laboratory, spanning across multi-length and time scales; from electronic strucutures, atomistics to mesoscopic scales. This Workshop will provide courses and hands-on session to the following software packages: DL_POLY, DL_FIELD, DL_MESO, DL_CGMAP, DL_MONTE and ChemShell. This is an opportunity for current and potential users of DL_Software to learn how to use these programs and what methodologies and algorithms they include. The workshop also offers demonstrations and hands-on sessions giving users the opportunity to compile, run and experiment with the programs as well as interact with their developers. |
| Year(s) Of Engagement Activity | 2018 |
| URL | https://www.ccp5.ac.uk/events/training_workshop_2018_Manchester.shtml |
| Description | DL_Software Lecture @ CCP5/CCP_BIOSIM MOLECULAR SIMULATION AND SOFTWARE TRAINING SCHOOL - MATERIALS AND BIOMOLECULES (UNIVERSIDAD DEL NORTE, BARRANQUILLA, COLOMBIA DATE: 25 - 29 JUNE 2018) |
| Form Of Engagement Activity | Participation in an activity, workshop or similar |
| Part Of Official Scheme? | No |
| Geographic Reach | International |
| Primary Audience | Postgraduate students |
| Results and Impact | Computational methods are a powerful tool that can be used to tackle problems inherent to research in all areas of natural sciences and engineering. They can be applied in fields such as material discovery, chemistry of reactions, biological processes and drug design among others. The versatility and wide range of applications of molecular simulations has led to these techniques being considered as the third methodology together with experiments and theoretical work to study processes in many areas of the physical sciences. The CCP5/CCP_BioSim Molecular Simulation and Software Training School - Materials and Biomolecules, has as a main goal to provide researchers, PhD and Master students with training on the use of computational techniques used to simulate molecular systems. This school is intended mainly for newcomers to the science of molecular simulations and will provide a comprehensive introduction to the methodology, practical sessions and examples oriented to show the versatility of these methods. The practical sessions will give the attendees practice in internationally leading simulation codes which are free to use. |
| Year(s) Of Engagement Activity | 2018 |
| URL | https://www.ccp5.ac.uk/ccp5-ccpbiosim-school |
| Description | DL_Software Training Workshop - 9-22 February 2018 @ STFC-DL |
| Form Of Engagement Activity | Participation in an activity, workshop or similar |
| Part Of Official Scheme? | No |
| Geographic Reach | International |
| Primary Audience | Postgraduate students |
| Results and Impact | The workshop was organised on behalf of CCP5 and included presenters from CCP5 and HEC-MCC funded staff within my group as well as collaborators based at ISIS and University of Bath. The event was well attended, 24 participants, with audience from UK universities as well as students from South Africa, Cameroon, Greece, Spain and Japan. The second day we held a poster evening where 16 participants brought their posters to advertise their academic research. |
| Year(s) Of Engagement Activity | 2018 |
| URL | http://www.ccp5.ac.uk/events/training_workshop_2018_daresbury.shtml |
| Description | DL_Software training @ Strathclyde University - 13-15 September 2017 |
| 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 | A DL_Software and Hack Day event attracted 15 participants. |
| Year(s) Of Engagement Activity | 2017 |
| URL | https://www.ccp5.ac.uk/node/222 |
| Description | DL_Software training workshop, Imperial College, 4-6 December 2019 |
| Form Of Engagement Activity | Participation in an activity, workshop or similar |
| Part Of Official Scheme? | No |
| Geographic Reach | International |
| Primary Audience | Postgraduate students |
| Results and Impact | A two day and a half training in using DL_POLY/DL_FIELD/DL_MESO and Chemshell will take place between 4 and 6th December 2019 at imperial College, White City Campus, London. This will be a gentle introduction to the above codes with a mixture of lectures and practicals. PROGRAMME 4th December 12:00-13:00 Registration/Lunch 13:00-15:00 DL_POLY 1 15:00-15:30 Coffee 15:30-17:30 DL_POLY 2 5th December 9:00-10:30 DL_POLY 3 10:30-11:00 Coffee 11:00-12:30 DL_FIELD 1 12:30-14:00 Lunch 14:00-15:30 DL_FIELD 2 15:30-16:00 Coffee 16:00-17:30 DL_MESO 1 6th December 9:00-10:30 DL_MESO 2 10:30-11:00 Coffee 11:00-12:30 ChemShell 1 12:30-14:00 Lunch 14:00-15:30 ChemShell 2 15:30-16:00 Coffee 16:00-17:30 ChemShell 3 Lecturers Ilian Todorov, Daresbury Laboratory Thomas Keal, Daresbury Laboratory Michael Seaton, Daresbury Laboratory Chin Yong, Daresbury Laboratory Alin M Elena, Daresbury Laboratory You Lu, Daresbury Laboratory ORGANISERS Dr Clotilde Cucinotta, Imperial College London Dr Alin Elena, Daresbury Laboratory REGISTRATION Registration is free but required. Acceptance is done on a first come first served basis. Places will be limited to 25 so register early to avoid dissapointment. Registration is closed. Registration deadline is 1st December 2019. |
| Year(s) Of Engagement Activity | 2019 |
| URL | https://www.ccp5.ac.uk/trainDec2019 |
| Description | DL_Software:: DL_POLY introduction and training - PRACE Winter School 2018 - Winter School on Computational Chemistry, Biochemistry and Medicinal chemistry - Methods and Tools, NCSA, Bulgaria, 26-29 November 2018 (invited speaker) |
| Form Of Engagement Activity | Participation in an activity, workshop or similar |
| Part Of Official Scheme? | No |
| Geographic Reach | International |
| Primary Audience | Professional Practitioners |
| Results and Impact | The School aims to discuss the methodologies, numerical methods and their implementation used by the state-of-the-art codes in the HPC environment. The use of Computational (incl. HPC) methods and tools in the fields of Chemistry, Biochemistry and Materials science, areas in which the academics in Bulgaria have shown visible progress recognized globally will be demonstrated and exposed. The attendants will learn the different techniques and their implementation in various codes, as well as will acquire the results that can be attained on the most recent HPC architectures. A particular focus will be the next technological developments and the possibilities that will be opened to chemists, biochemists and material scientists. Conditions for discussion and interaction with lecturers will be provided. We shall bring the experiences of the UK's Hartree Centre and the STFC Scientific Computing Department to show that knowledge exchange between scientists with different academic experience and between academia and industry is the facilitation process for setting collaborative projects in which academic and industrial interests, experiments, HPC modeling and application development meet to provide drive for one another. A number of examples where the use of HPC modeling has been essential in solving scientific problems at atomic and molecular level will be present. A basic introduction and training in some of the HPC applications developed at Daresbury Laboratory, relevant to collaborative projects of both academic and industrial nature it will also be provided. The program is free of charge (not including travel and accommodation). For the hands-on sessions, participants are expected to bring their own laptops. Applications are open to researchers, academics and industrial researchers residing in PRACE member countries, and European Union Member States and Associated Countries. All lectures and training sessions will be in English. |
| Year(s) Of Engagement Activity | 2018 |
| URL | http://scc.acad.bg/ncsa/index.php/en/levents/prace-winter-school-2018 |
| Description | DOW 2016 |
| Form Of Engagement Activity | Participation in an open day or visit at my research institution |
| Part Of Official Scheme? | No |
| Geographic Reach | Regional |
| Primary Audience | Public/other audiences |
| Results and Impact | Daresbury Open Week - demonstrating STFC research and Technology |
| Year(s) Of Engagement Activity | 2016 |
| URL | http://www.stfc.ac.uk/public-engagement/activities-for-the-public/visit-daresbury-laboratory/daresbu... |
| Description | Enabling Software Scalability and Performance on INTEL Xeon and Xeon Phi Platforms - 15-17 December 2016 @ IICT, BAS, Sofia, Bulgaria |
| Form Of Engagement Activity | Participation in an activity, workshop or similar |
| Part Of Official Scheme? | No |
| Geographic Reach | International |
| Primary Audience | Postgraduate students |
| Results and Impact | Enabling Software Scalability and Performance on INTEL Xeon and Xeon Phi Platforms - 15-17 December 2016 Event: This follow-up, technical training workshop was organised by National Center for Supercomputing Applications (NCSA) in assistance with INTEL (UK), Bayncore (UK), Science and Technologies Facilities Council (STFC, UK) and Rila Solutions (Bulgaria). It was held at the Institute of Information and Communication Technologies, Bulgarian Academy of Sciences (Sofia). Target: The workshop was designed for research software engineers (RSEs) from industry, institutes and academia. Contents: In order to gain the maximal possible performance of the massively parallel heterogeneous systems and to ensure high scalability of the applied programs, the software engineers need to have in-depth knowledge of translators, libraries, tools and utilities. This a follow-up event focused on specific needs as identified by the previous event: • Tips and tricks to warrant parallel efficiency on Xeon Phi - Multi-threading mode and common MPI/OpenMP techniques • Techniques and facilities for overlapping computations and communications; • Minimising time to access and exchange of data between XeonPhi and main memory • Techniques and tools for minimisation at time for communications between Xeon Phi cores • One Sided Programming and Partitioned Global Address Space (PGAS) with MPI. The workshop program followed the usual format of lectures and training exercises (labs) to address the above needs. INTEL (UK), Bayncore (UK) and Rila Solutions (Bulgaria) committed a trainer each and INTEL (UK) arranged for training laptops with a dedicated network switch and two INTEL XeonPhi servers. Pre-requisites: Knowledge of parallel computer architectures, parallel programming with MPI and/or OpenMP with Fortran and/or C programing languages within a linux shell environment. INTEL tools and libraries. Lecturers: • Stephen Blair-Chappell (Bayncore, UK) • Victor Gamayonov (INTEL, UK) • Dr. Alin-Marin Elena (STFC Daresbury Laboratory, UK) • Dr. Ilian Todorov (STFC Daresbury Laboratory, UK) • Dr. Valentine Pavlov (Rila Solutions, Bulgaria) Outcome: Presented were a selected range of specialised software engineering techniques, libraries, tools and utilities for RSEs using C and Fortran on INTEL XeonPhi architectures. The workshop was attended by over 30 participants, most of which seasoned researchers and academics from BAS, the University of Technology (Sofia and Plovdiv), a few advanced students and a software engineer delegate from the Macedonian Academy of Sciences. There were commercial software companies attendees from (Rila Solutions, Bulgaria). The workshop proved quite popular again and was received extremely well with a request by the attendees for a follow up workshop to demonstrate skills in practice on a successful academic projects by RSEs. |
| Year(s) Of Engagement Activity | 2016 |
| URL | https://events.prace-ri.eu/event/574/ |
| Description | First Meetup of the Netherlands Research Software Engineer Community, eScience Centre, Utrecht, Netherlands, 20 September 2018 (invited speaker) |
| 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 | The program will include short keynote speeches, interactive sessions, and plenty of time for discussion and networking. One of the goals of the event is to bring together everyone in the Netherlands who has an interest in research software and identify the topics that are important and of common interest to the community. In true Dutch style, there will also be time for beer and bitterballen at the end! The meeting will be in English and the capacity will be limited to around 60 participants. Therefore, please register soon as you can, as the registration form will close when full capacity is reached. |
| Year(s) Of Engagement Activity | 2018 |
| URL | http://nl-rse.org/pages/2018-06-29-first-meetup.html |
| Description | HPC and Molecular Modeling and Simulation Outreach - 15 December 2017 @ Sandymoor School |
| Form Of Engagement Activity | A talk or presentation |
| Part Of Official Scheme? | No |
| Geographic Reach | Local |
| Primary Audience | Schools |
| Results and Impact | STFC and science communities presentation to enthuse local school students to uptake further studies, student placements and have a career in the STEAM area. |
| Year(s) Of Engagement Activity | 2017 |
| Description | Hartree Centre Modelling and Simulation for Industry - PRACE Winter School 2018 - Winter School on Computational Chemistry, Biochemistry and Medicinal chemistry - Methods and Tools, NCSA, Bulgaria, 26-29 November 2018 (invited speaker) |
| Form Of Engagement Activity | A talk or presentation |
| Part Of Official Scheme? | No |
| Geographic Reach | International |
| Primary Audience | Professional Practitioners |
| Results and Impact | The School aims to discuss the methodologies, numerical methods and their implementation used by the state-of-the-art codes in the HPC environment. The use of Computational (incl. HPC) methods and tools in the fields of Chemistry, Biochemistry and Materials science, areas in which the academics in Bulgaria have shown visible progress recognized globally will be demonstrated and exposed. The attendants will learn the different techniques and their implementation in various codes, as well as will acquire the results that can be attained on the most recent HPC architectures. A particular focus will be the next technological developments and the possibilities that will be opened to chemists, biochemists and material scientists. Conditions for discussion and interaction with lecturers will be provided. We shall bring the experiences of the UK's Hartree Centre and the STFC Scientific Computing Department to show that knowledge exchange between scientists with different academic experience and between academia and industry is the facilitation process for setting collaborative projects in which academic and industrial interests, experiments, HPC modeling and application development meet to provide drive for one another. A number of examples where the use of HPC modeling has been essential in solving scientific problems at atomic and molecular level will be present. A basic introduction and training in some of the HPC applications developed at Daresbury Laboratory, relevant to collaborative projects of both academic and industrial nature it will also be provided. The program is free of charge (not including travel and accommodation). For the hands-on sessions, participants are expected to bring their own laptops. Applications are open to researchers, academics and industrial researchers residing in PRACE member countries, and European Union Member States and Associated Countries. All lectures and training sessions will be in English. |
| Year(s) Of Engagement Activity | 2018 |
| URL | http://scc.acad.bg/ncsa/index.php/en/levents/prace-winter-school-2018 |
| Description | IOP - Integrated Computational Materials Engineering Workshop, 18 December 2018 (invited speaker) |
| Form Of Engagement Activity | A talk or presentation |
| Part Of Official Scheme? | No |
| Geographic Reach | National |
| Primary Audience | Professional Practitioners |
| Results and Impact | Integrated Computational Materials Engineering (ICME) offers a powerful route for the rapid development and application of materials knowledge to real-world industrial and scientific problems. However, the application of ICME is still in its infancy. This one-day seminar aims to discuss the development and use of ICME by academic and industrial practitioners and how a combined approach will be key to developing a future strategic direction for UK plc. |
| Year(s) Of Engagement Activity | 2018 |
| URL | https://www.iopconferences.org/iop/frontend/reg/thome.csp?pageID=790729&eventID=1275 |
| Description | International CoSeC Review panel, 16-18 October 2018 in London |
| Form Of Engagement Activity | A formal working group, expert panel or dialogue |
| Part Of Official Scheme? | No |
| Geographic Reach | International |
| Primary Audience | Policymakers/politicians |
| Results and Impact | Review the past 11 years of outcomes and contributions to CCP and HEC funding into the work of my institution and in particular within DL_Software. |
| Year(s) Of Engagement Activity | 2018 |
| Description | Invited Talk - Radiation Damage Studies @ CCP5/CCP_BIOSIM MOLECULAR SIMULATION AND SOFTWARE TRAINING SCHOOL - MATERIALS AND BIOMOLECULES (UNIVERSIDAD DEL NORTE, BARRANQUILLA, COLOMBIA DATE: 25 - 29 JUNE 2018) |
| Form Of Engagement Activity | A talk or presentation |
| Part Of Official Scheme? | No |
| Geographic Reach | International |
| Primary Audience | Professional Practitioners |
| Results and Impact | The talk was a complementary demonstration of DL_Software capabilities employed in personal research on behaviour of range of solid materials under irradiation. |
| Year(s) Of Engagement Activity | 2018 |
| URL | https://www.ccp5.ac.uk/ccp5-ccpbiosim-school |
| Description | Lymm High School Careers Engagement 2017 |
| Form Of Engagement Activity | A talk or presentation |
| Part Of Official Scheme? | No |
| Geographic Reach | Local |
| Primary Audience | Schools |
| Results and Impact | Presenting Career Options and own career path to GCSE students. Opportunities with Science and Engineering. |
| Year(s) Of Engagement Activity | 2017 |
| Description | MCC ChemShell training September 2018 |
| 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 | ChemShell training was provided on 3rd September 2018 as part of an MCC training workshop at the University of Lincoln. The training consisted of a presentation introducing the ChemShell QM/MM modelling environment and hands-on practical experience. |
| Year(s) Of Engagement Activity | 2018 |
| Description | MD lectures at St John's College in Oxford, 4-5 March 2015 |
| Form Of Engagement Activity | Participation in an activity, workshop or similar |
| Part Of Official Scheme? | No |
| Geographic Reach | Local |
| Primary Audience | Postgraduate students |
| Results and Impact | 83. Invited MD lectures at St John's College in Oxford, 4-5 March 2015, (as part of the Computational Chemistry DTC between Oxford, Bristol and Southampton). |
| Year(s) Of Engagement Activity | 2015 |
| Description | Modelling & Simulation in Formulations |
| Form Of Engagement Activity | Participation in an activity, workshop or similar |
| Part Of Official Scheme? | No |
| Geographic Reach | International |
| Primary Audience | Professional Practitioners |
| Results and Impact | Modelling & Simulation in Formulation aims to showcase tools and methodologies available to use mathematical mocelling and computer simulations to aid the formulation development. The importance of mathematical modelling and computer simulations is increasing in many fields, and Formulation Science and Technology is no exception. In this meeting we want to showcase novel approaches and ongoing activities taking advantage of modelling and simulations to improve formulations. You will hear about predictions of polymer properties for product formulation to Computational Fluid Dynamics (CFD) and beyond. Can molecular and mesoscopic simulations aid formulation development? The scientific schedule will consist of invited talks, plenary talks and poster sessions from Industrial and Academic speakers. It will cover a broad range of topics, from cutting-edge technologies to applications and discoveries, bringing together scientists from all around the world and from many related fields. The meeting will also include the 2020 Liz Colburn Memorial Lecture by Prof. Claire Adjiman from Imperial College London. |
| Year(s) Of Engagement Activity | 2020 |
| URL | https://www.rsc.org/events/detail/45493/modelling-and-simulation-in-formulations |
| Description | Molecular Modelling Software @ CCG 26 October 2015, IGC, CAS, Guangzhou, China |
| Form Of Engagement Activity | Participation in an activity, workshop or similar |
| Part Of Official Scheme? | No |
| Geographic Reach | International |
| Primary Audience | Postgraduate students |
| Results and Impact | Visit to to Institute of Geo-Chemistry at the Chinese Academy of Sciences, Guangzhou, China |
| Year(s) Of Engagement Activity | 2015 |
| Description | Practical Programming Models and Skills on INTEL Xeon Phi for Scientific Research Engineers - 22-24 March 2017 @ IICT, BAS, Sofia, Bulgaria |
| Form Of Engagement Activity | Participation in an activity, workshop or similar |
| Part Of Official Scheme? | No |
| Geographic Reach | International |
| Primary Audience | Professional Practitioners |
| Results and Impact | Practical Programming Models and Skills on INTEL Xeon Phi for Scientific Research Engineers - 22-24 March 2017 Event: This follow-up, technical training event was organised by National Center for Supercomputing Applications (NCSA) in assistance with, Bayncore (UK) and Science and Technologies Facilities Council (STFC, UK). It was held at the Institute of Information and Communication Technologies, Bulgarian Academy of Sciences (Sofia). Target: The event targeted the software engineers from the previous events held at the same place with plans to train the skills already obtained by those via demonstrating of how these are applied in a number of case studies whose various modes' performance were scaled on the NCSA's heterogeneous cluster Avitohol. Contents: The school was designed for research software engineers (RSEs) from industry, institutes and academia. It focused on training practical skills by demonstrations of how to test, analyse and improve performance scaling on INTEL Xeon Phi of a few project codes. These included presentations on OSRay, DL_POLY and LAMMPS as well as a number of simple example codes (analised by INTEL's vTune and modified in real time). Pre-requisites: Knowledge of parallel computer architectures, parallel programming with MPI and/or OpenMP with Fortran and/or C programing languages within a linux shell environment. INTEL tools and libraries. Lecturers: • Dr. Segi-Enric Siso (STFC Daresbury Laboratory, UK) • Dr. Alin-Marin Elena (STFC Daresbury Laboratory, UK) • Dr. Ilian Todorov (STFC Daresbury Laboratory, UK) • Dr. Peicho Petkov (NCSA, Bulgaria) • Dr. Francois Fayard (Baincore UK) Outcome: OSRay, DL_POLY and LAMMPS projects were presented with analyses on various modes' performance and real time scaling and performance exercises on the NCSA's heterogeneous cluster Avitohol. A number of simple example codes were also demonstrated, explained and analised by INTEL's vTune while modified in real time. The workshop was attended by over 25 participants, most of which seasoned researchers and academics from BAS, the University of Technology (Sofia and Plovdiv), a few advanced students and a software engineer delegate from the Romanian Academy of Sciences. There were also 6 secondary school students from an Engineering school in Sofia that also participated. The workshop proved popular again and was received well. |
| Year(s) Of Engagement Activity | 2017 |
| URL | https://events.prace-ri.eu/event/603/ |
| Description | Presentation at the Cardiff University, Cardiff, December 2017 |
| Form Of Engagement Activity | A talk or presentation |
| Part Of Official Scheme? | No |
| Geographic Reach | National |
| Primary Audience | Postgraduate students |
| Results and Impact | You Lu gave a talk on "Python-Based Redevelopment of ChemShell" at the Computational Chemistry Seminar of Cardiff University on 05/12/2017. More than twenty academic staff and students attended and raised questions after the talk. Tom Keal and You Lu visited Prof. David Willock and Dr. Andrew Logsdail of Cardiff University to discuss the future plan for collaboration and tutored a postdoctoral researcher Sachin Nanavati to set up and use Py-ChemShell. |
| Year(s) Of Engagement Activity | 2017 |
| Description | SLA International Review - Technopolis Ltd inteview (25 July 2018), international panel interview (17 October 2018, London) |
| Form Of Engagement Activity | A talk or presentation |
| Part Of Official Scheme? | No |
| Geographic Reach | National |
| Primary Audience | Policymakers/politicians |
| Results and Impact | The SLA International review accounts for the progress of the CoSeC program complementing CCPs and HECs in the UK acadeima. |
| Year(s) Of Engagement Activity | 2018 |
| Description | STEM: Computational Science and STFC (outreach), St Mary's West Derby Church of England Primary School West Derby Liverpool L12 5EA, 2 July 2019 |
| 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 | STEM outreach on Computational Science and STFC careers |
| Year(s) Of Engagement Activity | 2019 |
| Description | STEM: Computational Science and STFC careers (outreach), Eco-Village @ Sandymoor School, Runcorn, 25 September 2019 |
| 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 | STEM outreach on Computational Science and STFC careers |
| Year(s) Of Engagement Activity | 2019 |
| Description | Sandymoor School Careers Fair - 13/11/18 |
| 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 | School Outreach event |
| Year(s) Of Engagement Activity | 2018 |
| Description | The Future of Modelling and Simulation of Condensed Matter |
| 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 | We are organising a one-day meeting in London on April 21st, 2020 to get together and discuss what next steps we should take in order to maintain support for our community in terms of training, networking and software now that the CCP5 consortium has not been renewed. Over the years the CCP5 has been an invaluable support to all of us to train our students (the annual CCP5 summer school is the oldest and one of the largest of such schools in the world), produce high-quality science and facilitate our national and international collaborations. It is therefore very important for all of us to make sure this support is maintained. The meeting is organised together with HPC Materials Chemistry Consortium (MCC) and will take place in LSE Bankside House, London The idea of the meeting is to have a round table discussion and agree on what actions to take next. Professor Adrian Mullholand (chairmen of the CCPs steering panel), Professor Giovanni Ciccotti (international member of the CCPs steering panel) and a representative of the EPSRC have already confirmed their participation. More details on the meeting schedule will be circulated close to the date. Your participation is really important both to inform the discussion and to show to the EPSRC that the community is cohesive, well organised and very large. |
| Year(s) Of Engagement Activity | 2020 |
| URL | https://future.ccp5.ac.uk |
| Description | The brief history of the UK RSE |
| 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 | "The brief history of the UK RSE" - First Meetup of the Netherlands Research Software Engineer Community, eScience Centre, Utrecht, Netherlands, 20 September 2018 |
| Year(s) Of Engagement Activity | 2018 |
| Description | UKCOMES International Workshop on Mesoscale Simulation and Modelling @ The Royal Society, London, 5-6 November 2018 (Invited Speaker) |
| Form Of Engagement Activity | A talk or presentation |
| Part Of Official Scheme? | No |
| Geographic Reach | National |
| Primary Audience | Professional Practitioners |
| Results and Impact | DL_Software:: Challenges & Advances in Community Supported Materials Modelling Software |
| Year(s) Of Engagement Activity | 2018 |
| URL | http://www.ukcomes.org/news-articles/UKCOMESInternationalWorkshop2018 |
| Description | What matters about matter: Artificial design and virtual experiments - Chemistry@DL Public Engagement - May 2018 |
| Form Of Engagement Activity | A talk or presentation |
| Part Of Official Scheme? | No |
| Geographic Reach | Regional |
| Primary Audience | Public/other audiences |
| Results and Impact | Public lecture about the Chemistry aspects of computers, software and research carried out by the Computational Chemistry Group at STFC Daresbury Laboratory. |
| Year(s) Of Engagement Activity | 2018 |
| URL | https://stfc.ukri.org/files/daresbury-talking-science-2018-2019/ |