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    EMMC Software and Modelling Questionnaire
    (2021-06-15) Todorov, Ilian; H2020 Industrial Leadership; Science and Technology Facilities Council
    EMMC Software and Modelling Questionnaire and associated analisys and graphs
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    Electronic structure and finite temperature magnetism of yttrium iron garnet: inputs and converged self-energy
    (2020-11-17) Jackson, Jerome
    Electronic structure and finite temperature magnetism of yttrium iron garnet (Joseph Barker, Dimitar Pashov, Jerome Jackson) This archive contains the configuration files, converged self-energy, and restart data needed to reproduced the published calculations: QSGW description of electronic and magnetic properties of YIG. Tabulated Heisenberg interactions for LDA and QSGW are included. https://arxiv.org/abs/2009.14601 https://www.questaal.org.
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    MOF-UiO-66Zr
    (2020-10-14) Leon, Petit
    Wannier90 and QE results for metal organic framework UiO-66Zr
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    Supercell test configurations for wannier90 development
    (2020) Jackson, Jerome
    Series of bcc vanadium supercell input files for wannier90 with reference outputs from wannier90 3.0.0.
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    Resubmitted Figures and Tables from the journal article: "On the numerical modelling of frozen walls in a molten salt fast reactor"
    (2019-08) Cartland-Glover, Gregory; Skillen, Alex; Litskevich, Dzianis; Rolfo, Stefano; Emerson, David; Merk, Bruno; Moulinec, Charles; Engineering and Physical Sciences Research Council; Horizon 2020 Framework Programme
    The data enclosed in this repository is associated with the manuscript for an article "On the numerical modelling of frozen walls in a molten salt fast reactor" resubmitted to the Nuclear Engineering and Design Journal in August 2019. The article was selected for the CFD4NRS-7 Special Issue of the Journal. The data in the article was presented at the CFD4NRS-7 Workshop in Shanghai, September 2018 and the NUTHOS-12 topical meeting in Qingdao, October 2018. References: G.M. Cartland-Glover, A. Skillen, D. Litskevich, S. Rolfo, D.R. Emerson, B. Merk, C. Moulinec. "On the numerical modelling of frozen walls in a molten salt fast reactor". In proceedings of the OECD/NEA&IAEA CFD4NRS-7 Workshop, Application of CFD/CMFD Codes to Nuclear Reactor Safety and Design and their Experimental Validation, Shanghai, September 4-6, 2018. G.M. Cartland-Glover, A. Skillen, S. Rolfo, D.R. Emerson, C. Moulinec, D. Litskevich, B. Merk. "On the feasibility of the application of frozen walls to a molten salt fast reactor". In proceedings of the 12th International Topical Meeting on Nuclear Reactor Thermal-Hydraulics, Operation and Safety -- NUTHOS-12, Qingdao, China, October 14-18, 2018. ---------------- The data is in the form of figures and tables. The figures in the corresponding directory were prepared using bash scripts, python version 2.7, gnuplot version 4.6 and latex to extract and analyse simulated data. The tables in the corresponding directory were prepared using bash scripts and python version 2.7 to extract and analyse simulated data. The python scripts can be found in the repository. Note that numpy is a requirement. ---------------- The raw data was prepared using the SCARF (scarf.rl.ac.uk), CIRRUS (cirrus.ac.uk), University of Liverpool (https://www.liverpool.ac.uk/csd/advanced-research-computing/facilities/high-performance-computing/) and SCAFELLPIKE (http://community.hartree.stfc.ac.uk/wiki/site/admin/home.html) clusters. There is inexcess of 10Gb of data generated by the solvers Code_Saturne (https://www.code-saturne.org/cms/), DYN3D-MG (https://www.hzdr.de/db/Cms?pOid=11771&pNid=542) and SERPENT (http://montecarlo.vtt.fi/). Code_Saturne (version 5.0) was used to perform simulations of thermal fluid dynamic and conjugate heat transfer of a molten salt fast reactor. The models studied the formation of frozen salt films on cooled reactor vessel walls. DYN3D-MG modelled the nodal diffusion neutronic behaviour of the molten salt fast reactor. SERPENT (version 2.1.29) modelled the neutronic behaviour of the molten salt fast reactor using the Monte Carlo method. Both Code_Saturne and DYN3D-MG were coupled to one another in 3-D simulations of the reactor. The coupling procedures were implemented with the Multiscale Universal Interface, MUI (https://github.com/MxUI/MUI). ---------------- The project was funded by the following grants: - EPSRC through the Feasibility Study in Energy Research scheme (Ref: EP/R001618/1) Additional support was obtained from the following grants: - EPSRC EP/N016602/1 and EP/N033841/1 - Future Emerging Technologies funding scheme of the European Union’s Horizon 2020 research and innovation programme under grant agreement No 671564 - EPSRC RAP-Tier 2 allocation provided access to the CIRRUS cluster