August 2016 - Allocations-admins - mailman3.cels.anl.gov

New LCRC report submitted for gcmat
by support＠lcrc.anl.gov 30 Aug '16

30 Aug '16

Full project report at https://accounts.lcrc.anl.gov/reporting/project/2016/?project=gcmat

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New LCRC report submitted for MBM_CEES2
by support＠lcrc.anl.gov 30 Aug '16

30 Aug '16

Full project report at https://accounts.lcrc.anl.gov/reporting/project/2016/?project=MBM_CEES2

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New LCRC report submitted for HEHV_modeling
by support＠lcrc.anl.gov 30 Aug '16

30 Aug '16

Full project report at https://accounts.lcrc.anl.gov/reporting/project/2016/?project=HEHV_modeling

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New LCRC report submitted for Wind_turbine_LES
by support＠lcrc.anl.gov 30 Aug '16

30 Aug '16

Full project report at https://accounts.lcrc.anl.gov/reporting/project/2016/?project=Wind_turbine_…

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New LCRC report submitted for Nek5000
by support＠lcrc.anl.gov 30 Aug '16

30 Aug '16

Full project report at https://accounts.lcrc.anl.gov/reporting/project/2016/?project=Nek5000

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New LCRC report submitted for PerovPV
by support＠lcrc.anl.gov 30 Aug '16

30 Aug '16

Full project report at https://accounts.lcrc.anl.gov/reporting/project/2016/?project=PerovPV

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New LCRC report submitted for PerovPV
by support＠lcrc.anl.gov 30 Aug '16

30 Aug '16

Full project report at https://accounts.lcrc.anl.gov/reporting/project/2016/?project=PerovPV

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[LCRC Accounts] Project Request: HybridPerov
by accounts＠lcrc.anl.gov 30 Aug '16

30 Aug '16

Hello, A new project on the LCRC cluster has been requested. Please forward the information on to the LCRC Allocation sub-committee. Applicant's name: Ji-Sang Park Applicant's institution: ANL Applicant's division: CNM Project Name: HybridPerov Project title: Computational investigation of optoelectronic properties of hybrid inorganic-organic perovskites Associated funding: LDRD Other Systems: Carbon/CNM. 100,000 hours awarded. Science: Recently, hybrid inorganic−organic perovskites have drawn substantial interest in the fields of materials science, as well as chemistry and physics, for their potential applications in high-performance photovoltaic (PV) devices. A tremendous amount of interest is partly due to the high efficiency of solid-state solar cells based on halide perovskites, which has already reached 22.1% efficiency in 2016. Despite rapid progress in the perovskite solar cell technology, the material’s fundamental properties are still largely unknown. Moreover, this category of materials is different from conventional thin-film solar cells as the materials are composed of organic molecules and inorganic frameworks, thus the interaction between the organic molecules and the inorganic frameworks should be carefully analyzed. Their optoelectronic properties are also essential to design a strategy do enhance the solar conversion efficiency. Project description: A detailed description of the project and its goals. Our aim is to understand the fundamental material properties and to develop a general method to enhance the solar conversion efficiency. Several physical properties need to be investigated. One of the most important properties is the band gap, according to Shockley and Queisser. Shockley and Queisser assumed that lights above the band gap energy are fully absorbed, however, that’s not the case in the reality: In this context, the absorption coefficient is a necessary fundamental property. To contribute to the solar cell research community, we will attempt to find a strategy to enhance the absorption coefficient of the materials. Computational methods. First-principles calculation based on density functional theory (DFT) is a computational modeling method used to investigate the electronic structure of many-body systems. Performing the DFT calculations, we are planning to investigate the fundamental physical properties of the hybrid perovskites including ferroelectricity, the electronic band gap, and the absorption coefficient. The absorption coefficient will be calculated by using the dielectric function as input. Software requirements. The VASP code is already installed on LCRC clusters, and we have license to run the code. Typical calculation size. 16 cores/node * 8 nodes * 24 hours of run time. Planned Calculations: 1) Investigation of 3d metal alloyed hybrid perovskites: Stability of metal impurities, optolectronic properties, 2) Basic physical properties of mixed anion like CH3NH3PbBrxCl3-x or CH3NH3PbIxCl3-x: the lattice constant and the electronic band gap 3) Effect of molecular orientation on the electronic properties and ferroelectricity Issue on number of k-points. We want to point out that finder k-points grids are needed to obtain smooth dielectric function as compared to total energy calculation. The calculation cost increases with second or third power of the number of k-points, thus more computational cost is required. Expected number of project members: Ji-Sang Park and Maria Chan. Industry partnership: N/A Project URL: Requested allocation: 480000 Q1: 120000 Q2: 120000 Q3: 120000 Q4: 120000 Justification: N/A Storage requirements: N/A The requester has used undetermined amount hours of their initial startup project. In addition to approving an initial amount, please specify a Category and Subcategory for this project. For a list of the current selection of approved categories, please see: https://wiki.lcrc.anl.gov/wiki/Processes/Categories Once the Allocation committee has approved the project, please go to the Project Management page to create it: https://accounts.lcrc.anl.gov/projects.php Thank You, The LCRC Accounts System

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[LCRC Accounts] Yearly Allocation Request for SHARP-IF
by accounts＠lcrc.anl.gov 30 Aug '16

30 Aug '16

Hello, A yearly allocation for the LCRC cluster has been requested with the following updated information: Submitter/PI: Rui Hu Project Name: SHARP-IF Division: NE Project title: SHARP – Intermediate Fidelity Modeling Associated funding: DOE-Nuclear Energy Other Systems: Science: An intermediate fidelity (IF) thermal-hydraulics modeling method is being pursued for a fast-running, modest-fidelity, whole-core transient analyses capability. The approach is essential for design scoping and engineering analyses and could lead to improvements in the design of the new generations of reactors and to the reduction of uncertainties in safety analysis. The IF method relies on RANS based turbulence modeling approach, coarse-grid CFD methodology, and advanced system modeling methods to represent the fluid flow and heat transfer physics. Project description: The RANS-based commercial CFD code STAR-CCM+ is incorporated into the SHARP-IF for a multi-scale analysis of Advanced Fast Reactors. STAR-CCM+ will be continuously used for design evaluations of reactor systems and experimental facilities. Notably, advanced sodium fast reactor design concept and the natural convection shutdown test facility that is currently being built at Argonne. This type of simulations is essential to assure the safety of the proposed design. Also, the post-test simulation results of the NSTF will be compared against to the experimental results as a validation study of the CFD code. A new advanced reactor system analysis tool SAM is being developed at Argonne for sodium-cooled fast reactor (SFR) applications based on the MOOSE framework. Nek5000 is a highly scalable, spectral element CFD code developed at ANL. It provides a high-fidelity DNS/LES thermo fluid simulation capability for coupled multi-scale multi-physics nuclear reactor applications. It is planned in FY17 to develop coupled SAM/ Nek5000 simulation capability, and perform demonstration calculations. At Argonne, the CFD code STAR-CCM+ are routinely applied to simulations that use more than 200 cores, and good parallel performance has been observed. As problem size increases, i.e. for finer meshes and for large pin bundles, larger numbers of cores would be utilized and based on data from the developers good parallel performance will continue to be expected. On the other hand, the system code SAM is based on the MOOSE framework. The parallelization will be provided by the underlying MOOSE framework that is built on PETSc. The system code usually relies on coarse representation of the system thus does not require significant amount of computing resources. Nek5000 is a highly scalable code, and its scaling performance has been demonstrated with extremely large simulations on Intrepid and Mira. Industry partnership: Project URL: Current FY Hours Used: undetermined amount New FY Requested allocation: 160000 Q1: 30000 Q2: 40000 Q3: 40000 Q4: 50000 Justification: Storage requirements: 1 TB Thank You, The LCRC Accounts System

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New LCRC report submitted for SHARP-IF
by support＠lcrc.anl.gov 30 Aug '16

30 Aug '16

Full project report at https://accounts.lcrc.anl.gov/reporting/project/2016/?project=SHARP-IF

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