September 2014 - Allocations-admins - mailman3.cels.anl.gov

[LCRC Accounts] Project Request: FOA_dual_fuel
by accounts＠lcrc.anl.gov 08 Sep '14

08 Sep '14

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: Riccardo Scarcelli Applicant's institution: ANL Applicant's division: ES Project Name: FOA_dual_fuel Project title: Efficiency-Optimized Dual Fuel Engine with In-Cylinder Gasoline/CNG Blending Associated funding: DOE - Office of Vehicle Technology Other Systems: Science: This project proposal, led by Argonne’s Center for Transportation Research, was submitted in response to the FY 2014 Vehicle Technologies Program Wide Funding Opportunity Announcement DE-FOA-0000991 (0991-1822) and was awarded with a total of $1,000,000 for FY2015, FY2016, and FY2017. Main goal of the project is to demonstrate that the proposed gasoline/CNG blending concept yields improved engine efficiencies over both gasoline and CNG-only operation by tailoring fuel properties based on engine load. 3D-CFD simulation plays a key role in carrying out fundamental analysis of the mixture formation process, with particular regard to the direct injection (DI) of natural gas within the cylinder, and in optimizing the engine operating parameters for a cost-effective engine design. Project description: The CFD activity is a crucial sub-task of this entire project and initially (Q1 and Q2) aims at fully characterizing the gaseous jets from DI gas injectors through comparison of numerical results against x-ray measurements carried out at APS. In the second half of FY2015 (Q3 and Q4), the comprehensive modeling of gaseous jets will be exploited to carry out investigations of the mixture formation process in a single-cylinder research engine when gasoline is introduced using port fuel injection (PFI) and compressed natural gas is directly injected (DI) into the cylinder. Simulations will be performed with the commercial code CONVERGE and computational grids of few million cells will require the use of 32-64 cores depending on mesh resolution (the RANS approach will be initially followed). The project is expected to have two members, with 2 or 3 cases run simultaneously on daily bases. With an average of 32 cores per run and 2 cases run in parallel, the expected amount of core-hrs needed for this project for each quarter is about: 32x24x90x2=138,240. There is not scalability data yet available for this project. However, similar engine simulations showed that with the CONVERGE software and with the expected grid resolution (few million cells) the runs should scale efficiently up to 3 nodes (48 cores). For reference please see the GDI_lean_burn project. Industry partnership: Project URL: Requested allocation: 495000 Q1: 90000 Q2: 135000 Q3: 135000 Q4: 135000 Justification: Storage requirements: 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 ESMF
by accounts＠lcrc.anl.gov 08 Sep '14

08 Sep '14

Hello, A yearly allocation for the LCRC cluster has been requested with the following updated information: Submitter/PI: Silverio Vasquez Project Name: ESMF Division: MCS Project title: Earth System Modeling Framework Associated funding: DOD, NASA, NSF, NOAA Other Systems: external: NERSC, NCAR, ORNL, NCSA, NASA Science: The Earth System Modeling Framework (ESMF) enables the coupling of model components in high performance Earth system modeling codes. ESMF component interfaces have been implemented in most of the prominent climate and weather codes in the U.S.: CCSM, WRF, NASA GEOS-5, EMC GFS/NEMS, NRL COAMPS and the GFDL MOM4 ocean. In general, componentization with ESMF has been implemented at the level of major physical domains, where simulated interactions require inter-component data communications (e.g. atmosphere, ocean). This implementation is compatible with codes such as WRF that impose their own interoperability conventions at the level of individual physics parameterizations. The codes listed above, plus the full GFDL modeling system under FMS, can now operate within a component-based, hierarchical architecture in which large-scale components can be called as subroutines. This was not the case when ESMF began. Over the years ESMF has evolved and now can be used in multiple ways: 1) to create interoperable component-based modeling systems; 2) as a source of remapping, time management, metadata handling, and other functions that can be used independently of the component constructs; and 3) as a file-based offline generator of interpolation weights for many different kinds of grids. This tool reads in two grid files in NetCDF format and outputs weights for interpolation between the two grids. The recent technical focus has been on continued development of ESMF grid classes and a regridding capability. These are built on a base of two flexible data representations that were constructed in previous years: an unstructured finite element mesh library and a general array class designed to support fields on logically rectangular grids. At this point ESMF can produce conservative and non-conservative interpolation weights, in parallel or serial, in 2D for logically rectangular grids or meshes composed of triangles or quadrilaterals and in 3D for logically rectangular grids or meshes composed of tetrahedra or hexahedra. Project description: The ESMF regridding functions have been expanded to include a wider range of grids, interpolation methods, and control options. ESMF now supports during-run and offline regridding of unstructured grids composed of polygons with an arbitrary number of sides as well as non-conservative regridding on either cell centers or corners of unstructured grids. The first order conservative interpolation method has been extended to work on 3D grids, and nearest-neighbor interpolation methods were added. There is also a new option to allow the user to select between great circle and Cartesian line paths when calculating interpolation weights on a sphere. Grid files that follow the Climate and Forecast (CF) UGRID convention and the CF GRIDSPEC convention are both supported for various object creation methods and regridding. The ESMF_RegridWeightGen application for calculating interpolation weights from file added the option to calculate the interpolation and conservat ion error for the generated weights for a quick analysis of their quality. ESMF components have been extended in a few ways. The component interfaces can support fault-tolerant interactions between components based on a user-controlled "timeout" mechanism, a feature developed in collaboration with the NOAA Global Systems Division. The practical use cases of this feature are large ensemble configurations where individual ensemble members may crash or become unresponsive during the course of a simulation run. Another new component-level feature is the ability to transfer either logically rectangular Grid or unstructured Mesh objects between components that run on different sets of processors. This is useful when implementing coupled systems where a component needs to access fields of another component on that component's native grid. Another area that has matured is the exchange grid (XGrid), which conserves flux quantities as they pass through the interface between domains. The implementation now allows combinations of logically rectangular Grids and unstructured Meshes to be supplied on either side of the XGrid. Weights generated by regridding through the XGrid can be renormalized by user-supplied source or destination area, and area and centroid information can be retrieved. The ESMF Python interface (ESMPy) has been integrated with the ESMF source distribution. Users interested in ESMPy no longer need to download two separate packages. ESMPy is still considerd in beta phase and the build and installation process has been kept separate from the ESMF build in this release. The ESMF regridding utilities were extended as a result of user feedback to offer destination fraction normalization for the conservative interpolation scheme in addition to the regular destination area normalization. Finally the portability of the library was enhanced in several areas: ESMF can now be built with native support for the Intel MIC architecture, the Apple Clang/LLVM C++ compiler is supported on both Linux and Darwin, and ESMF's dependency on the NetCDF C++ interface has been removed to reduce the number of build dependencies. Industry partnership: Project URL: http://www.earthsystemmodeling.org Current FY Hours Used: undetermined amount New FY Requested allocation: 36000 Q1: 9000 Q2: 9000 Q3: 9000 Q4: 9000 Justification: Storage requirements: Thank You, The LCRC Accounts System

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[LCRC Accounts] Yearly Allocation Request for gcmat
by accounts＠lcrc.anl.gov 08 Sep '14

08 Sep '14

Hello, A yearly allocation for the LCRC cluster has been requested with the following updated information: Submitter/PI: Jonathan Ozik Project Name: gcmat Division: DIS Project title: Global Critical Materials Modeling Associated funding: DOE Office of Energy Policy and Systems Analysis DOD Defense Logistics Agency Other Systems: Science: This project uses adaptive simulation methods to compute sensitivity and uncertainty ranges for predicting global price and production of critical materials needed for clean energy technologies. Project description: We will use agent-based modeling to study the effects of producer and consumer decisions on market dynamics. Also, we intend to understand the effects of critical parameters on model outcomes. We will use Repast Simphony for agent-based modeling and the Swift parallel scripting workflow language for constructing adaptive workflows. Our goal is to advance methods for adaptive simulation experiments that will be widely applicable to many kinds of models. We will carry out parameter sweeps over 100k+ to 1M+ parameter combinations, determining regions of parameter space that exhibit the best fit to empirical data, including historical prices of critical materials, and parameter sensitivity. The adaptive simulation workflows will allow us to strategically explore large parameter spaces, dynamically generating parameter combinations based on results of distributed simulation runs. Industry partnership: Project URL: Current FY Hours Used: undetermined amount New FY Requested allocation: 400000 Q1: 100000 Q2: 100000 Q3: 100000 Q4: 100000 Justification: Storage requirements: The project generates large amount of data in the form of simulation outputs. Outputs from large parameter sweeps involving millions of simulation runs quickly add up. This data needs to be stored for analysis and for joint access by the project members. As such, a 5TB storage allocation would be very helpful. Thank You, The LCRC Accounts System

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[LCRC Accounts] Yearly Allocation Request for SHARP-IF
by accounts＠lcrc.anl.gov 08 Sep '14

08 Sep '14

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 under NEAMS Reactor Product Line (SHARP) 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 and advanced system modeling methods to represent the fluid flow and heat transfer physics. Project description: The system analysis code and the RANS-based commercial CFD code STAR-CCM+ are incorporated into the SHARP framework for a multi-scale analysis of Advanced Fast Reactors. In the previous fiscal year, the feasibility of performing coupled System code and STAR-CCM+ simulations of protected loss-of-flow accident was demonstrated. In the planned activities for FY15, this coupling exercise will be extended to couple the system tool with high-fidelity spectral element tool Nek-5000. Accurate predictions of flow and temperature are essential to assure the reactor safety during postulated accidents. In this effort, the core channels will be modeled by Nek5000 and the rest of the primary coolant system and the secondary system were simulated by the SFR Module, and the flow and temperature conditions at the interface were exchanged between the two codes as boundary conditions. Furthermore, the CFD code 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 simulation results of the NSTF will be compared against to the experimental results as a validation study of the CFD code. At Argonne, the CFD code STAR-CCM+ are routinely applied to simulations that use more than 100 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, the SFR Module based on MOOSE is a new development. The parallelization will be provided by the underlying MOOSE framework that is built on PETSc. The scalability of MOOSE has been demonstrated by other MOOSE-based applications. The system code usually relies on coarse representation of the system thus does not require significant amount of computing resources. Industry partnership: Project URL: Current FY Hours Used: undetermined amount New FY Requested allocation: 300000 Q1: 60000 Q2: 60000 Q3: 80000 Q4: 100000 Justification: Storage requirements: 1 TB Thank You, The LCRC Accounts System

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New LCRC report submitted for Cat_Biomass
by support＠lcrc.anl.gov 08 Sep '14

08 Sep '14

Full project report at https://accounts.lcrc.anl.gov/reporting/project/2014/?project=Cat_Biomass

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[LCRC Accounts] Yearly Allocation Request for NE_RANS
by accounts＠lcrc.anl.gov 08 Sep '14

08 Sep '14

Hello, A yearly allocation for the LCRC cluster has been requested with the following updated information: Submitter/PI: Prasad Vegendla Project Name: NE_RANS Division: NE Project title: RANS-based CFD for Nuclear Reactors Associated funding: DOE-NE, GTRI, CRADA-Cummins Other Systems: NE Division clusters Science: The commercial CFD code STAR-CCM+ (and its predecessor STAR-CD) have been employed at Argonne for nuclear reactor analysis for more than 10 years in a variety of applications. The objective is to predict the pressure, velocity and temperature distribution in nuclear reactor cores and coolant systems to ensure that the reactor is sufficiently cooled during normal operation and remains cool during postulated adverse events. Other design goals include minimizing the local peaks in power and temperature. The physics depends on the reactor and scenario being analyzed, but often includes turbulent flow, buoyancy-driven naturally circulating flows, conjugate heat transfer, and multiphase flows. In addition, the geometry is often quite complex, which requires computationally intensive mesh generation procedures. Project description: Anticipated CFD support of nuclear reactor analysis in FY15 includes: • Supporting NNSA’s efforts under the GTRI-Convert program to convert research reactors fueled with highly-enriched uranium to instead employ low-enriched uranium, and in doing so reduce the associated proliferation risk. Such reactor conversions require significant analysis to ensure that their cool ability under a range of conditions. Given the range of geometry and flow conditions presented by the various research reactors under consideration, a general-purpose thermofluid analysis capability—like CFD—is required. • Supporting advanced reactor systems modeling by coupling STAR-CCM+ to system codes for transient analysis of postulated adverse events, to ensure that the reactor remains cool even under highly unlikely multi-component failures. • Supporting advanced modeling and simulation efforts under the DOE-NE NEAMS program by integrating STAR-CCM+ into the SHARP reactor analysis package. By including STAR-CCM+ as an optional component in SHARP will provided needed flexibility and enhance the access for new users to the advanced modeling and simulation toolkit. • Support of design and safety analysis of sodium-cooled fast reactors for the DOE-NE Advanced Reactor Concepts program. • Verification and validation of STAR-CCM+ for nuclear rector analysis. • In work for others program, several STAR-CCM+ simulation runs are planned to optimize the aerodynamic and underhood thermal analysis of the heavy-duty vehicles. STAR-CCM+ has been employed by analysts in the Nuclear Engineering Division on LCRC clusters since its inception (both Jazz and Fusion), and has demonstrated good scalability up to several hundred cores. Recent simulations on 720 Fusion cores reported only 15% overhead associated with MPI communication. This project will be used by 5-10 STAR-CCM+ analysts in the NE Division. Industry partnership: Cummins Inc. Columbus, Indiana Project URL: Current FY Hours Used: undetermined amount New FY Requested allocation: 900 Q1: 250 Q2: 250 Q3: 150 Q4: 250 Justification: STARCCM+ is a highly scalable tool on fusion. NE users demonstrated good scalability up to several hundred cores. Recent simulations on 720 Fusion cores reported only 15% overhead associated with MPI communication. Storage requirements: Thank You, The LCRC Accounts System

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[LCRC Accounts] Yearly Allocation Request for Redoxshuttles
by accounts＠lcrc.anl.gov 08 Sep '14

08 Sep '14

Hello, A yearly allocation for the LCRC cluster has been requested with the following updated information: Submitter/PI: Paul Redfern Project Name: Redoxshuttles Division: CSE Project title: Redox Shuttles and Additives for Lithium-Ion Batteries Associated funding: EERE-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: Over the past year we have examined many redox shuttles, anion receptors and electrolytes for lithium ion and lithium-oxygen batteries. A novel SEI additive, 1,2-cyclopropanedicarboxylic anhydride (CPCA), has been examined towards a more stable SEI formation for graphite anode. We calculated structures and energies of (LiO2)n clusters and found that ring structures were the most stable through n=12. The clusters have high spin states and high barriers to disproportionation meaning that LiO2 can be incorporate into the discharge product of Lithium-Air batteries. We found evidence that subnanometer surface species can strongly influence the morphology of the discharge products in Lithium-Air cells. These results imply that characterization of the subnanometer surface structure of cathodes is a key factor in understanding the discharge and charge chemistries in Lithium-Air cells and the tailoring of this structure is a potential avenue to reduce the charge overpotentials, increase capacities, and possibly increase cycle life with less reactive surface morphologies. In addition we found evidence that a late stage disproportionation mechanism can occur during discharge, adding new understanding to the complexities of possible processes occurring in Lithium–Air batteries. Quantum chemical calculations will be used to calculate additive oxidation and reduction potentials and to investigate mechanisms of solid-electrolyte interface formation and additive decomposition reactions. Effects of electron donating and withdrawing groups on additive performance will be investigated. Oxidation potentials and decomposition reactions of redox shuttles will be determined. 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 (o xidation potential) is calculated. We intend to evaluate at least 200 electrolytes for Lithium-O2 and Lithium Sulfur batteries. The most important challenge in Lithium-Air battery research is finding stable non-aqueous electrolytes which permit reversible cycling of the cell. A solvent should have a high dielectric constant in order to dissolve Li+, low viscosity for fast Li+ transport, high stability, low vapor pressure and low toxicity. A solvent for the Li-S battery should have high stability to polysulfide anions and radical anions, high polysulfide solubility and low viscosity. Quantum chemical calculations can help identify reaction pathways which affect reversibility. So far organic solvents such as ethers, amides, lactams, oxazolidinones, phosphorus compounds and nitriles have been screened for Lithium-Air batteries based on susceptibility to attack by superoxide anion and pKa. No correlation between simple molecular descriptors and activation free energies was found. Low electrophilicity has also been used to identify potential candidates. Other solvents such as sulfones, sulfoxides and ionic liquids have been examined. Lithium salts can decompose at the lithium electrode and abstract hydrogens from solvents like ethers. Superoxide anion can abstract protons from proton source impurities (e.g. water) leading to formation of the strong base HOO- via disproportionation which can then react with the solvent. We will use the latter two criteria along with advanced descriptors to screen for stable solvents. Using theoretical results, databases will be developed to screen for new electrolytes using quantitative structure-property relationships and physical organic chemistry principles. New electrolytes will be developed for high specific energy and energy density batteries. Industry partnership: Project URL: Current FY Hours Used: undetermined amount New FY Requested allocation: 400000 Q1: 100000 Q2: 100000 Q3: 100000 Q4: 100000 Justification: Storage requirements: Thank You, The LCRC Accounts System

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[LCRC Accounts] Project Request: LDRD-TPM
by accounts＠lcrc.anl.gov 07 Sep '14

07 Sep '14

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: Prasad Vegendla Applicant's institution: ANL Applicant's division: NE Project Name: LDRD-TPM Project title: COMPUTATIONAL FLUID DYNAMICS MODELING OF TWO-PHASE BOILING FLOW AND CRITICAL HEAT FLUX Associated funding: Strategic-LDRD Other Systems: Science: Multi-phase flow and boiling are of fundamental importance in the design of nuclear reactors used for energy generation, the vast majority of which are cooled by water. These reactors, referred to as Light Water Reactors (LWRs), can be divided into two major types: the Boiling Water Reactors (BWR) designed to operate under saturated boiling conditions, and the Pressurized Water Reactors (PWR) designed to operate at higher pressure than the BWRs and under sub-cooled boiling conditions. The assessment of the fuel assembly behavior under two-phase flow conditions is of particular importance, since many design and safety criteria depend on it. In particular, boiling flows are subject to the phenomenon known as "boiling crisis" where, for high cladding surface heat fluxes (exceeding the critical heat flux or CHF), the heat transfer between the cladding and coolant deteriorates, leading to sharply higher cladding surface temperatures. Such temperatures le ad to a deterioration of cladding structural integrity and ultimately to fuel pin failure and radionuclide release. Therefore, the Nuclear Regulatory Commission requires vendors to accurately evaluate the CHF phenomenon in their nuclear reactor designs, and to demonstrate that the “boiling crisis” can be avoided in their reactors even under unlikely hypothetical accident scenarios. New fuel assembly designs need therefore to be tested in very expensive high-power, full-scale water loops, of which very few exist. • The main objective of this project is to build two-fluid boiling framework in the Nek5000 solver. As a first step, a homogeneous model successfully implemented, which will be used to validate more sophisticated approaches that will be developed later, including drift flux and two-fluid modeling approaches. Project description: In boiling water reactors, dryout is an important limiting phenomenon in the design of heat exchangers and is associated with the disappearance of the liquid film on the wall in heat exchanger tube. A consequence of this non-wetting heated surface deteriorates the convective heat transfer mechanism resulting in a large rise in the wall temperature of heat flux imposed system such as nuclear reactor fuel rod assemblies. Since dryout is a hydrodynamic phenomenon involving entrainment and redeposition of droplets as well as boiling/evaporation of the liquid, the location of dryout is dynamic and its fluctuation may also give rise to thermal fatigue and corrosion. A large number of experimental and theoretical studies have been conducted over the past several decades to understand and quantify the processes leading to dryout in a heat exchanger tube. * Nek5000 is a highly-scalable open-source transient CFD code developed by MCS-Argonne National Laboratory. This code is based on spectral element method and it is written in basic FORTRAN and C languages. It has more than 200 users world-wide and a long history of development, verification, and validation. * In this project, Nek5000 is used as a platform to develop drift-flux and two-fluid model. * In order to validate the Nek5000 development for two-phase boiling capability, several simulation runs are planned for wide range of pressure, mass flux and wall heat flux. * In FY2014, blues allocated hours are efficiently used for projects of NE_RANS and SHARP-IF. * A total of 3 members can use the allocated hours Industry partnership: NA Project URL: Requested allocation: 500 Q1: 150 Q2: 150 Q3: 100 Q4: 100 Justification: Nek5000 is a highly scalable code and it is used for wide range of applications. Storage requirements: 1 TB 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 GDI_lean_burn
by accounts＠lcrc.anl.gov 06 Sep '14

06 Sep '14

Hello, A yearly allocation for the LCRC cluster has been requested with the following updated information: Submitter/PI: Riccardo Scarcelli Project Name: GDI_lean_burn Division: ES Project title: Advanced Dilute Combustion in High-Efficiency Gasoline Engines Associated funding: DOE Vehicle Technologies Program Office Other Systems: Science: This project deals with lean and EGR dilute combustion in direct injection gasoline (GDI) engines. It focuses on advanced ignition systems and investigates their effects on combustion stability. Improved combustion stability as well as potential extension of lean and dilute operating limits are going to be the key criteria for the assessment of advanced ignition systems. 3D-CFD simulation plays a key role in carrying out fundamental analysis of the interaction between the ignition source and the local physical and chemical properties during the ignition event and in determining engine operating parameters to fully utilize the potential of each advanced ignition system. Project description: The main goal of this project is to develop a numerical methodology for the analysis of combustion stability in a SI engine operating under extreme, dilute conditions. The sub-tasks will include the comparison between RANS and LES approach for the analysis of engine behavior, the fundamental study of the basic interaction between the ignition system and the flame propagation, and the improvement of current ignition models performing validation against optical data of the ignition event. Further focus will be aimed at characterizing the interaction of the fuel spray with the local in-cylinder flow. Multi-cycle simulations will be performed with both RANS and LES approach, multi-point laser ignition source will be analyzed with particular regard to the flow configuration, the ignition model will be evaluated for conventional spark-based systems as well as alternative ignition systems like transient plasma and microwave assisted ignition. Simulations will be performed with the commercial code CONVERGE and computational grids of few million cells will require the use of 32-96 cores depending on mesh resolution and approach followed (RANS or LES). The project is expected to have two members, with 2 or 3 cases run simultaneously on daily bases. With an expected average of 48 cores per run and 2 cases in parallel, the expected amount of core-hrs needed for this project for each quarter is: 48 cores x 24 hrs x 90 days x 2 jobs = 207,360. However, an increased computational effort is expected during the first quarter, since the main focus at that time will be on multi-cycle simulations with both RANS and LES, that is why the request for Q1 is higher. Industry partnership: Project URL: Current FY Hours Used: undetermined amount New FY Requested allocation: 800000 Q1: 230000 Q2: 190000 Q3: 190000 Q4: 190000 Justification: Scaling data (Sept 2014): same engine simulation run for 100 degCA (more than 1000 iteration cycles) on 1,2,3 nodes on Blues (16,24,48 cores). Results: time on 1 node: 35000 seconds time on 2 nodes: 20000 seconds time on 3 nodes: 15000 seconds Scaling on 2 nodes - 32 cores = 0.875 Scaling on 3 nodes - 48 cores = 0.778 Storage requirements: Thank You, The LCRC Accounts System

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New LCRC report submitted for nano-soft-assembly
by support＠lcrc.anl.gov 05 Sep '14

05 Sep '14

Full project report at https://accounts.lcrc.anl.gov/reporting/project/2014/?project=nano-soft-ass…

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