August 2012 - Allocations-admins - mailman3.cels.anl.gov

New LCRC report submitted for anl-dcc
by support＠lcrc.anl.gov 27 Aug '12

27 Aug '12

Full project report at https://accounts.lcrc.anl.gov/reporting/project/2012/?project=anl-dcc

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New LCRC report submitted for Multicomp_Nanopart
by support＠lcrc.anl.gov 27 Aug '12

27 Aug '12

Full project report at https://accounts.lcrc.anl.gov/reporting/project/2012/?project=Multicomp_Nan…

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New LCRC report submitted for Comp_Nanocatalysis
by support＠lcrc.anl.gov 27 Aug '12

27 Aug '12

Full project report at https://accounts.lcrc.anl.gov/reporting/project/2012/?project=Comp_Nanocata…

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New LCRC report submitted for UNEDF_Optimization
by support＠lcrc.anl.gov 26 Aug '12

26 Aug '12

Full project report at https://accounts.lcrc.anl.gov/reporting/project/2012/?project=UNEDF_Optimiz…

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New LCRC report submitted for POPAD
by support＠lcrc.anl.gov 25 Aug '12

25 Aug '12

Full project report at https://accounts.lcrc.anl.gov/reporting/project/2012/?project=POPAD

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New LCRC report submitted for POPAD
by support＠lcrc.anl.gov 25 Aug '12

25 Aug '12

Full project report at https://accounts.lcrc.anl.gov/reporting/project/2012/?project=POPAD

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New LCRC report submitted for cfd_enginemodeling
by support＠lcrc.anl.gov 24 Aug '12

24 Aug '12

Full project report at https://accounts.lcrc.anl.gov/reporting/project/2012/?project=cfd_enginemod…

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New LCRC report submitted for biodiesel-combustion
by support＠lcrc.anl.gov 24 Aug '12

24 Aug '12

Full project report at https://accounts.lcrc.anl.gov/reporting/project/2012/?project=biodiesel-com…

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[LCRC Accounts] Project Request: Redoxshuttles
by accounts＠lcrc.anl.gov 24 Aug '12

24 Aug '12

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: Paul Redfern Applicant's institution: ANL Applicant's division: CSE Project Name: Redoxshuttles Project title: Redox Shuttles and Additives for Lithium-Ion Batteries Associated funding: EER-DOE Other Systems: Small Group Cluster Science: There are several types of electrolytes that are used to improve the performance of the batteries. Some electrolyte additives are used to improve lithium-ion battery performance by facilitating solid-electrolyte (SEI) formation, reducing irreversible capacity and gas formation, improving thermal stability, protecting cathode materials, improving electrolyte properties, decreasing flammability and providing overcharge protection. It is also desirable to develop additives that can stabilize electrolytes near 5 V in order to deliver energy at higher density and potential. Numerous additives have been developed that improve some aspect of battery performance, but many introduce negative side effects. A second type is used to prevent dangerous overcharge of lithium-ion batteries occurs when charge from current forced through a cell exceeds its charge storing capability, leading to chemical and electrochemical reactions, rapid temperature rise, self accelerating reactions and explosion. Redox shuttle molecules are additives that are reversibly oxidized and reduced at potentials slightly higher than the end of charge cathode potential, locking the cathode potential at the oxidation potential of the redox shuttle and thereby preventing overcharging. The shuttling mechanism can be regarded as an internal short that can be repeated continuously due to reversible oxidation and reduction of the shuttle molecule. Redox shuttles with excellent performance and compatibility are critically important to the development of lithium-ion battery technology. Development of new redox shuttles is difficult and has been largely based on trial and error due to the multidisciplinary knowledge r equired. Ideal redox shuttles should be electrochemically reversible, have a redox potential slightly higher than the cathode end of charge potential, be electrochemically stable, have good solubility and high diffusion coefficients, and be compatible with the cell, i.e., they should not adversely affect normal cell performance. The shuttle should not react with electrolytes, the solid-electrolyte interface, separators, current collectors, binders, etc. Interface resistance and thermal properties should also be considered. Project description: Benchmark calculations using high level ab initio approaches such as G4 will be performed. Oxidation and reduction potentials are calculated by optimizing the geometries of the neutral and ionic species with B3LYP/6-31G*, followed by frequency calculations to get the gas phase free energies. Then solvation effects are taken into account using a single point B3LYP/6-31+G* pcm calculation with the default (water) solvent and a dielectric constant of 55.725 representing the electrolyte (25% EC, 25% ethyl methyl carbonate, 50% PC). Finally basis set effects are taken into account with a B3LYP/6-311+g(3df,2p) single point calculation. From these results the total free energy of each species is calculated as electronic energy plus gas phase free energy plus solvation free energy. The free energies of the neutral and ionic species are then subtracted to get an absolute free energy difference. During this process the electron affinity (reduction potential) or ionization potential (oxidation potential) is calculated. We intend to evaluate at least 200 redox shuttles including tert-butyl substituted benzenes, biphenyls, terphenyls and quaterphenyls. High redox shuttle oxidation potentials are required for high voltage applications. We will also examine at least 200 SEI additives including carbonates, anhydrides, imides, cyclic phosphates, and borates, as well as many others. Reduction potentials of SEI additives must be higher than the electrolytes. Using theoretical results, databases will be developed to screen for new additives using quantitative structure-property relationships and physical organic chemistry principles. New redox shuttles and SEI additives will be developed for high voltage applications. We intend to use Gaussian 09 for quantum chemical calculations. In Gaussian 09 the DFT calculations scale well up to 64 processors, however the high-level ab initio methods scale only up to 16 processors. Project URL: Requested allocation: 400000 Q1: 100000 Q2: 100000 Q3: 100000 Q4: 100000 Justification: We intend to use Gaussian 09 for quantum chemical calculations. In Gaussian 09 the DFT calculations scale well up to 64 processors, however the high-level ab initio methods scale only up to 16 processors. Therefore these calculations do require a longer execution time. 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 from XRayFuelSpray
by accounts＠lcrc.anl.gov 24 Aug '12

24 Aug '12

Hello, A yearly allocation for the LCRC cluster has been requested with the following updated information: Submitter/PI: Daniel Duke Project Name: XRayFuelSpray Division: ES Project title: Fuel Injection and Sprays Studied Using X-Ray Diagnostics Associated funding: DOE-EERE Other Systems: None Science: At the Advanced Photon Source Sector 7-BM at Argonne National Laboratory, we are presently engaged in an ongoing investigation of sprays in high pressure fuel injection systems using X-ray diagnostic techniques. An improved understanding spray formation physics is essential to the development of more efficient engine technology. As a part of this ongoing research, we are investigating the presence of cavitation phenomena in fuel injection systems and how these phenomena impact spray formation. Cavitation is a problem in fuel injection systems which operate under high pressure. At the Advanced Photon Source, we are undertaking a series of experiments to develop a novel methodology for measuring real-time cavitation inside fuel injection systems using advanced X-ray imaging techniques. A model nozzle and fuel injection system have been designed specifically for this purpose. In order to develop these novel experimental techniques, it is necessary to have an accurate and detailed prediction of the cavitation zones inside the model nozzle at precisely defined boundary conditions, so that the measurement may be compared against an accurate baseline. To achieve this, numerical simulations of the fluid flow are necessary. The prediction of cavitation in a turbulent flow at high pressure requires the use of a high-resolution three-dimensional mesh with high levels of local refinement. As such, the computation time for these highly resolved meshes is beyond the reasonable capability of a desktop computer. The Fusion cluster will allow us to make these computations. The availability of accurate and detailed prediction of cavitation zones in a model nozzle will permit the exposition of these new experimental techniques, which will enable the measurement of cavitation zones in fuel injection systems and lead to improved design for purpose to reduce or enhance local cavitation. Project description: A CFD model will be used to predict the cavitation zones in a custom-meshed model of a 0.5mm diameter nozzle. These results will be compared to experiments using X-Ray flat-field imaging and radiographic techniques which are being conducted at Sector 7-BM of the Advanced Photon Source. A number of cavitating and non-cavitating codes will be employed in order to compare the effectiveness of these codes against the experimental data. Calculations will be performed using the OpenFOAM open-source software package. Solutions will be developed for incompressible (PISO), barotropic-compressible and incompressible (HRM) cavitation & flash-boiling codes. Comparison of the solutions for these solvers allows us to observe expected differences in velocity and pressure due to local cavitation effects, and also permits prediction of geometric zones where cavitation may be expected over a range of supply pressures and back pressures. The solution convergence can also be verified via mass flow measurements made during the experimental analysis at the APS. The mesh is developed using open-source hex-meshing tools and has been optimized for parallel computation using scotch decomposition. Multi-step mesh refinement is employed and a Richardson extrapolation is used to determine the rate of convergence of the mean velocity and pressure toward grid-independence. Further adaptive local refinement in the cavitation zones is also undertaken in the multiphase model in order to approach 1% of the extrapolated grid-independent condition. The boundary conditions are supplied via prescribed supply pressure and back pressure. The fluid employed in the study is a gasoline model of four components (decane, octane, heptane and pentane) based on NIST thermodynamic tables. The fluid temperature is maintained around 300K to match the APS measurements. Now that a final mesh has been developed which scales well and shows stability for multiple so lvers, the calculation of publishable solutions can begin. This will necessitate an increase in our allocation. Much of the time in the last quarter has been spent waiting for time in the Fusion queue to access the shared pool. In order to accommodate a large increase in allocation and to reduce queue time we are currently in the process of purchasing 6 12-processor nodes on Fusion for the exclusive use of this project. The previous allocation of 50,000 hours per quarter is to be increased to 175,000 hours per quarter , whereby up to 157,680 hours will come from the nodes which we will purchase directly (72 processors*24 hours*365 days/4 quarters = 157,680) and the remaining 17,320 hours will come from the shared pool when it is available. Project URL: Current FY Hours Used: undetermined amount New FY Requested allocation: 700000 Q1: 175000 Q2: 175000 Q3: 175000 Q4: 175000 Justification: We intend to purcahse 6 * 12 processor nodes on Fusion to support the requested capacity for the number of core hours required. Thank You, The LCRC Accounts System

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