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

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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[LCRC Accounts] Yearly Allocation Request for COMPASSOPT
by accounts＠lcrc.anl.gov 05 Sep '14

05 Sep '14

Hello, A yearly allocation for the LCRC cluster has been requested with the following updated information: Submitter/PI: Jeff Larson Project Name: COMPASSOPT Division: MCS Project title: Numerical Optimization of the Synergia2 particle accelerator simulations Associated funding: Office of Science — High Energy Physics and Advanced Scientific Computing Research Other Systems: MCS compute nodes (The project also has a 2014 INCITE allocation) Science: Particle accelerators are critical to scientific discovery, both nationally and worldwide. The development and optimization of accelerators are essential for advancing our understanding of the fundamental properties of matter, energy, space and time. As a part of the ComPASS project, state-of-the-art particle accelerator simulators have been developed. Project description: We will continue to benchmark and test recently implemented multi-scale, multi-start derivative-free optimization routines on Synergia2 particle accelerator simulations in order to direct the design of future accelerators. The software that we will require is python (including the latest version of mpi4py), mpich2, and libraries called by Synergia2 (e.g., BOOST, HDF5). Our optimization routine employs an asynchronous master/slave paradigm. Initial runs of our code on desktop computers have shown promising speed-up times through the range of slaves we will be using on Fusion. Doubling slaves results in a 49%-50% decrease in computational time. Still, much of the performance will depend on how efficient Synergia2 uses the resources provided to it. ComPASS codes obtain good scalability and parallel performance efficiency to several tens of thousands of processors. There will be two project members, Jeffrey Larson and Stefan Wild. We expect to need a much la rger allocation of compute hours starting in FY15, but this initial allocation will allow us to ensure the continued scalability of our optimization routines. Industry partnership: Project URL: http://compass.fnal.gov Current FY Hours Used: undetermined amount New FY Requested allocation: 40000 Q1: 10000 Q2: 10000 Q3: 10000 Q4: 10000 Justification: Storage requirements: Thank You, The LCRC Accounts System

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[LCRC Accounts] Yearly Allocation Request for LowF_VRC-TST
by accounts＠lcrc.anl.gov 05 Sep '14

05 Sep '14

Hello, A yearly allocation for the LCRC cluster has been requested with the following updated information: Submitter/PI: Marco Verdicchio Project Name: LowF_VRC-TST Division: CSE Project title: Low frequencies modes coupling in Variable Reaction Coordinate TST Associated funding: DOE-BES Other Systems: pople.tcg.anl.gov, linus.tcg.anl.gov Science: Radical-radical association reactions and unimolecular dissociations to free radicals are known to be of great importance in the chemistry of hydrocarbons combustion and planetary atmospheres. This kind of reactions, however, often show very low or absent local potential energy barrier, which makes traditional Transition State Theory (TST) calculations unfeasible. The variable reaction coordinate (VRC) TST approach has been proven to be of considerable utility in estimating the kinetic of barrierless reactions. The transition state dividing surface, defined by a fixed distance between a set of pivot points on each fragment, provide a valuable approximate division of the phase space into reactants and products. The position of each pivot in the molecular frame of the corresponding fragment determines the shape of the dividing surface. The optimization of both pivot point locations and distances between them provides a great flexibility in the definition of the dividing surface and allow the investigation of multiple binding sites system (i.e. addition reactions of resonantly stabilized, multiple side attack radical additions, etc.). A common problem for reactions involving radicals is the presence of a low frequency umbrella mode that is poorly treated in the harmonic oscillator approximation. Moreover this mode is often coupled to torsional modes and it is not clear how this coupling affect the partition functions. Our goal, in this project, is to develop and apply a new computational method to efficiently handle the large anharmonicities arising in molecule with strong coupled low frequencies modes. We propose to explore these issues for a number of prototypical radical-radical association reactions relevant in combustion and atmospheric chemistry. Project description: - Computational methods: We intend to use VRC-TST theory to study the effect of coupled low frequencies motions on EJ-resolved, microcanonical and canonical kinetic constants for several radical-radical association reactions. The central focus of VRC-TST is the evaluation of the reactive flux through an arbitrary dividing surface for several temperatures. In particular a multifaceted dividing surface approach, which allow for the incorporation of multiple dividing surfaces for each binding site, will be adopted. This scheme allows high flexibility on the dividing surface shape and the possibility to take into account additional reaction pathways (i.e. H atom abstraction). Unfortunately the computational cost of each kinetic calculation increases with the number of considered dividing surfaces. A variational minimization of the reactive flux is then performed with respect to both the location of the pivot points and the distances between them. The previous allocation let us to investigate the low-frequencies effect on the rate constants for several systems: - CH3 + H - CH3 + CH3 - CH2CH3 + H - CH2CH3 + CH3 - H + CH2OH with excellent results. The Blues machine has been found to be of great help for this type of studies allowing us to use a large number of processors (128 cpu for an average of 24h per job) and speed up considerably our calculations. In this second stage of the project, we would like to move our attention to different systems like: - CH3 + CH2OH - H + CH2OH These systems, in fact, have been already investigated within the previous allocation, but the complexity of their potential energy surface require additional work in order to work out an accurate rate constant (the low-freq effect has a strong dependence on the potential energy surface). Moreover the extension of this method to oxygenated systems: - O2 + CH3 - O2 + CH2CH3 requires the use of high level ab initio calculations (because of the presence of the O2 molecule) which are highly computationally demanding. - Technical details: Kinetic calculations will be performed using the VRC-TST method as implemented in the computer code VaReCoF (Y. Georgievskii, S.J. Klippenstein, VaReCoF, Sandia National Laboratories and Argonne National Laboratory, 2006). The code makes use of the MOLPRO or GAUSSIAN quantum chemistry software for on-the-fly evaluation of the potential energy. A Python interface to the code has been implemented for the management of the input files (reference energy evaluation, pivot points positions, etc.), for the generation of the input different structures ([Phi,Chi] grid of points) and for results post processing. The code does not require large amount of memory (less than 1GB) and works very efficiently on parallel architectures. The code makes use of MPI and shows a speed-up efficiency of about 60% for up to 96 CPU’s (test performed on a 8 cpu/cores AMD Operton 2354 machine). Improvement is expected with better CPUs and fastest internode connections. - Expected number of project members: 3 Industry partnership: Project URL: Current FY Hours Used: undetermined amount New FY Requested allocation: 100000 Q1: 25000 Q2: 25000 Q3: 25000 Q4: 25000 Justification: Storage requirements: Thank You, The LCRC Accounts System

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[LCRC Accounts] Yearly Allocation Request for GasTurbineCombustion
by accounts＠lcrc.anl.gov 04 Sep '14

04 Sep '14

Hello, A yearly allocation for the LCRC cluster has been requested with the following updated information: Submitter/PI: Sibendu Som Project Name: GasTurbineCombustion Division: ES Project title: Benchmark Combustion Simulations for Gas Turbine Applications Associated funding: Other Systems: Convergent Science Inc. Science: The "entitlement rig" is commonly used to benchmark combustion simulations for gas turbine applications. Steady state simulations are typically run with a Reynolds Averaged Navier Stokes (RANS) based turbulence model. At lower equivalence ratios, the combustion is known to be unstable. Thus, a RANS based turbulence model may not be appropriate for these conditions. An advantage of RANS based turbulence model is that they can be run with coarser mesh resolutions. However, to properly capture the combustion performance at lower equivalence ratios, it may be best to use a Large Eddy Simulation (LES) turbulence to simulate the unsteady combustion behavior. Project description: With the use of parallel processing and highly-scalable CFD solvers, LES is becoming an increasingly practical technique for modeling the turbulent flow in internal combustion engines. Recently it has been shown by Argonne and CSI that LES can provide good qualitative and quantitative comparisons to instantaneous engine spray measurements since it directly resolves the large scales in the flow field. Grid-convergence behavior of a dynamic structure based LES model was demonstrated by employing minimum cell sizes in the order of 30 microns under evaporating but non-combustion spray conditions. This methodology has not yet been applied to the simulation of a gas turbine combustion using the CONVERGE code. We propose to run the combustion simulations at a lower equivalence ratio with an LES turbulence model. Using the LES model should capture the unsteady combustion behavior. A disadvantage of LES turbulence model is that the simulations typically require more grid resolution than a RANS simulation. Comparisons on emissions (CO, CO2, NOx) will be performed between RANS and LES simulations. Demonstration of grid-convergence in a real engine simulation is challenging due the need to resolve finer flow structures across larger volumes which may result in high computational costs. This project will address these challenges by using advanced load-balancing algorithms (such as METIS), reduced chemical kinetic models for combustion (ensuring that the fidelity of the model is very high under the operating conditions), multi-zone model, HPC resources to ensure lower wall-clock times, adaptive mesh resolution technique to add cells in desired locations of high temperature, species, and velocity gradients, and sector simulations for bench-marking the LES. The key will be to develop “best practices” for LES gas turbine combustion simulations. Industry partnership: The project is a between Argonne and Convergent Science Inc. It is expected that the results of the industry project will advance the state-of-the-art in LES combustion calculations of a gas turbine engine. This work will also significantly benefit Convergent Science since they will have best practices for running LES in a gas turbine combustor. Argonne will be performing the algorithm development, simulations, post-processing results, and writing technical reports. Convergent Science will be providing Argonne with their internal needs along with the geometry information and will also perform some of the simulations. Project URL: http://www.transportation.anl.gov/engines/multi_dim_model_home.html Current FY Hours Used: undetermined amount New FY Requested allocation: 499999 Q1: 125000 Q2: 125000 Q3: 125000 Q4: 124999 Justification: Storage requirements: Thank You, The LCRC Accounts System

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[LCRC Accounts] Yearly Allocation Request for LES-Engine
by accounts＠lcrc.anl.gov 04 Sep '14

04 Sep '14

Hello, A yearly allocation for the LCRC cluster has been requested with the following updated information: Submitter/PI: Sibendu Som Project Name: LES-Engine Division: ES Project title: Effect of LES resolved spray coupled with reduced kinetics on engine performance Associated funding: Strategic Initiative LDRD project Other Systems: Convergent Science Inc., GE Global Research Science: Developing a clean engine, for meeting regulatory emission norms, and an efficient engine, for providing customer value, have been the main objectives for an OEM like GE. These ever evolving challenges have resulted in the introduction of enabling technologies like High Pressure Common Rail (HPCR), Exhaust Gas Recirculation (EGR), Miller Cams etc. To simulate this complex combustion system, it is understood that using Large Eddy Simulation (LES) based turbulence models, detailed chemical kinetics and a more complete modeling approach to nozzle and spray would enhance our understanding. However, these hi-fidelity simulations are computationally expensive. A load-balancing algorithm (METIS) in conjunction with a High Performance Cluster (HPC) would significantly bring down the run times. Also, detailed chemistry timescales can be reduced by using the multi-zone model or reducing the mechanism to a reasonable size. The primary objective of this proposal is to demonstra te the capability of an advanced LES based modeling of reciprocating engine combustion v/s current URANs based technique. This should improve the predictive ability of emissions and performance and aid in better understanding of newer combustion technologies. The second objective is to keep the runtimes of simulations reasonable such that these simulations can be readily performed using the HPC at GE. Project description: With the use of parallel processing and highly-scalable CFD solvers, LES is becoming an increasingly practical technique for modeling the turbulent flow in internal combustion engines. Recently it has been shown by Argonne and CSI that LES can provide good qualitative and quantitative comparisons to instantaneous engine spray measurements since it directly resolves the large scales in the flow field. Grid-convergence behavior of a dynamic structure based LES model was demonstrated by employing minimum cell sizes in the order of 30 microns under evaporating but non-combustion spray conditions. This methodology has not yet been applied to the simulation of a diesel engine. Demonstration of grid-convergence in a real engine simulation is challenging due the need to resolve finer flow structures across larger volumes which may result in high computational costs. This project will address these challenges by using advanced load-balancing algorithms (such as M ETIS), reduced chemical kinetic models for combustion (ensuring that the fidelity of the model is very high under the operating conditions), multi-zone model, HPC resources to ensure lower wall-clock times, adaptive mesh resolution technique to add cells in desired locations of high temperature, species, and velocity gradients, and sector simulations for bench-marking the LES. The key will be to develop “best practices” for LES simulations on GE hardware. Through this collaboration the following activities are planned; 1. Dynamic structure based LES turbulence model coupled with reduced kinetics to evaluate engine performance using a sector mesh. a. This coupling of LES turbulence models with reduced kinetics is being attempted for the first time. A sector mesh is planned for to keep run times less than a week. 2. Comparison of existing modeling capability against the advanced approaches highlighted above. If indeed these advanced modeling techniques coupled with supercomputing is beneficial for GE; then we need to assess the scalability and speed-up of CONVERGE code with GE-hardware as a continuing exercise. Industry partnership: The project is a between Argonne and GE Global Research. It is expected that the results of the industry project will not only advance the state-of-the-art in LES calculations but also significantly benefit GE Global Research since they will have best practices for running LES in an engine. Argonne will be performing the algorithm development, simulations, post-processing results, and writing technical reports. GE will be providing Argonne with their internal needs along with the geometry information and will also perform some of the simulations. Project URL: http://www.transportation.anl.gov/engines/multi_dim_model_home.html Current FY Hours Used: undetermined amount New FY Requested allocation: 499999 Q1: 125000 Q2: 125000 Q3: 125000 Q4: 124999 Justification: Storage requirements: Thank You, The LCRC Accounts System

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[LCRC Accounts] Yearly Allocation Request for LES-sprays
by accounts＠lcrc.anl.gov 04 Sep '14

04 Sep '14

Hello, A yearly allocation for the LCRC cluster has been requested with the following updated information: Submitter/PI: Sibendu Som Project Name: LES-sprays Division: ES Project title: LES modeling for diesel spray and engine simulations Associated funding: DOE - Office of Vehicle Technologies Other Systems: Convergent Science Inc., Cummins Engine Company Science: With the use of parallel processing and highly-scalable CFD solvers, Large Eddy Simulation (LES) is becoming an increasingly practical technique for modeling the turbulent flow in internal combustion engines. Recently we have shown that LES can provide good qualitative and quantitative comparisons to instantaneous engine spray measurements since it directly resolves the large scales in the flow field. While LES can offer higher fidelity solutions compared to the more traditional Reynolds-Averaged Navier-Stokes (RANS) methods, a grid-convergent implementation is necessary to have confidence that the important flow structures are adequately resolved. LES also offers potential to capture "cycle-to-cycle" variations which are generally damped out in a RANS approach. "Cycle-to-cycle" variations are commonly observed in both diesel and spark ignited engines. The proposed objectives of this project are aimed at further enabling the predictive simulations of internal combus tion engines using high-fidelity LES models. The LES turbulence model developments will be performed using the commercial code called CONVERGE in collaboration with the developers of the code. This tool is being used by several transportation OEMs such as Caterpillar Inc., Chrysler LLC., Cummins Inc., Ford Motor Company, etc. Hence, these developments in LES turbulence modeling will readily facilitate predictive simulations of the internal combustion engines. Project description: The project is divided into four major tasks to be performed in 3 years in collaboration with Convergent Science Inc., and Cummins Engine Company: Task 1: An one equation non-viscosity dynamic structure model large eddy simulation (LES) based turbulence modeling approach will be implemented in CONVERGE. Grid-convergence on critical spray parameters will be evaluated with the implemented LES models for non-evaporating and evaporating diesel sprays. Different flavors of LES models such as dynamic structure and Smagorinsky will be compared against RANS approach and without any sub-grid scale (SGS) model. Task 2: This task will focus on extending the LES spray modeling approach for performing combustion simulations. Grid-convergence of LES combustion simulations will be assessed and recommendations will be provided minimum grid-sizes keeping in mind run-time vs. accuracy for LES modelers. Task 3: The above tasks will benchmark LES approach for full-cycle engine simulations. The recommended minimum cell sizes will be implemented for performing engine simulations. Cycle-to-cycle variations will be captured using the LES approach. Validation of the engine simulations will be performed against experimental data available in literature. Task 4: Since LES requires small resolutions the wall-clock times for the above tasks will be large. In general, such high wall-clock times are not affordable in the industry. The last task will be focus on further improving the SGS models to obtain flow structures even at coarser resolutions. Industry partnership: The project is a CRADA between Argonne, Cummins Engine Company, and Convergent Science. It is expected that the results of the industry project will not only advance the state-of-the-art in LES spray calculations but also significantly benefit Cummins in helping them establish best practices for LES calculations in engines. Argonne will be performing the algorithm development, simulations, post-processing results, and writing technical reports. Convergent Science and Cummins will be implementing the suggestions from Argonne for further developing LES models in CONVERGE code. Project URL: http://www.transportation.anl.gov/engines/multi_dim_model_home.html Current FY Hours Used: undetermined amount New FY Requested allocation: 499999 Q1: 125000 Q2: 125000 Q3: 125000 Q4: 124999 Justification: Storage requirements: Thank You, The LCRC Accounts System

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[LCRC Accounts] Yearly Allocation Request for cavitation-modeling
by accounts＠lcrc.anl.gov 04 Sep '14

04 Sep '14

Hello, A yearly allocation for the LCRC cluster has been requested with the following updated information: Submitter/PI: Sibendu Som Project Name: cavitation-modeling Division: ES Project title: Development of cavitation models for compression ignition engines Associated funding: DOE - Office of Vehicle Technologies Other Systems: Convergent Science Science: Injection process plays a significant role in the optimization of internal combustion engines. Performance of direct injection engines is strongly affected by fuel spray quality. Atomization process and spray development largely depends on nozzle design. Inside the injector, fuel can be subjected to cavitation which acts as a mean for promoting liquid break-up thus enhancing primary atomization. Three dimensional un-steady fluid dynamics simulations of the injector internal fluid domain can capture much of the physics involved in the phenomenon. The nature of the inner nozzle flow at the orifice exit directly impacts the fuel atomization and spray. Therefore a link with the primary atomization model is necessary and straightforward. Droplet size, velocity and many other relevant quantities can be inferred from the inner nozzle flow. Different classes of models can be conceived in this area of primary breakup modeling (in order of complexity: PDF assumption, atomizat ion without spatial resolution, with spatial resolution, ELSA models, LES, DNS) with different levels of complexities. Project description: This research activity will mainly focus on developing cavitation models that could then be used to model commercial fuel injection hardware. Most cavitation models assume that vapor formation is initiated by the presence of cavitation nuclei which grow to become bubbles and then to form the complex structures also observed experimentally. The transport of vapor can be modeled either as discrete vapor bubbles or as a continuum. The Lagrangian tracked approach can handle natively different velocities for bubbles and liquid by solving the Newton law expressing the balance of forces acting on them. Among Eulerian methods, the multi-fluid model is conceptually superior to the single-fluid model (implemented in CONVERGE), since the latter is a homogeneous method therefore only one velocity is shared by all phases; while in a multi-fluid model each phase has its own velocity since momentum is solved separately for each fluid. In this case proper source terms accounting for the exchange of momentum between the phases have to be accounted for. In addition to that, a number of other physical processes have to be simulated. The most important one is the mechanism leading to bubble growth/collapse, i.e. the mass exchange model in cavitating conditions. The so-called Rayleigh-Plesset equation forms the basis for this modeling. The complete non-linear form, even if it is numerically stiff to be integrated, can be implemented in a multi-fluid model. Cavitation threshold can be expressed in terms of saturation pressure if the flow is quasi-steady, or adding viscous shear stress effects for high viscous or high velocity flows. By introducing a plenum for the outlet chamber and using a three-fluid model consisting of liquid, vapor and air, the nozzle outlet region can be resolved. This avoids the setting of unphysical boundary conditions at the nozzle exit and it allows reproducing the flow field accurately even in the proximity of the outlet. In case of super-cavitation the vapor plume can extend slightly beyond the outlet ; in case of hydraulic flip air can re-enter the hole region. An advantage of this approach is that the nozzle flow analysis is coupled to the in-cylinder flow, which results in the possibility of consideration of in-cylinder pressure variations, recirculation in cavitating flows (hydraulic flip), etc. Industry partnership: The project is a CRADA between Argonne and Convergent Science. It is expected that the results of the industry project will not only advance the state-of-the-art in cavitation simulations but also significantly benefit Convergent Science since they will have new cavitation models in the commercial code. Argonne will be performing the algorithm development, simulations, post-processing results, and writing technical reports. Convergent Science will be implementing the suggestions from Argonne for further developing spray models in CONVERGE code. Project URL: http://www.transportation.anl.gov/engines/multi_dim_model_home.html Current FY Hours Used: undetermined amount New FY Requested allocation: 499999 Q1: 125000 Q2: 125000 Q3: 125000 Q4: 124999 Justification: Storage requirements: Thank You, The LCRC Accounts System

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[LCRC Accounts] Yearly Allocation Request for dual-fuel-sprays
by accounts＠lcrc.anl.gov 04 Sep '14

04 Sep '14

Hello, A yearly allocation for the LCRC cluster has been requested with the following updated information: Submitter/PI: Zihan Wang Project Name: dual-fuel-sprays Division: ES Project title: High-fidelity modeling of gasoline and diesel sprays in a Chrysler dual-fuel engine Associated funding: DOE - Office of Vehicle Technologies Other Systems: Chrysler Group LLC, Convergent Science Inc. Science: The primary goal of this project is to study dual-fuel spray characteristics using the commercial code CONVERGE. Spray patterns will be studied in a constant volume setup. It is critical to understand both gasoline and diesel injection and mixture formation, which is substantial to the understanding of ignition, combustion, emissions, etc. With the use of parallel processing and scalable CFD solvers, Large Eddy Simulation (LES), which directly resolves the large scales in the flow field, is able to provide more detailed local flow structures and “cycle-to-cycle” variations in both gasoline and diesel spray events. Project description: The project is divided into three major tasks to be performed in collaboration with Chrysler Group LLC.: Task 1: Traditional Reynolds-Averaged Navier-Stokes (RANS) method will be applied to study non-evaporating gasoline and diesel sprays. Previously studied grid-convergence criteria will be implemented. Simulation results such as spray penetration, projected spray density, and Transverse Integrated Mass (TIM) will be validated against experimental measurements. Task 2: Large Eddy Simulation (LES) method with a couple of available sub-grid models will be applied to study spray events under the same conditions as Task 1. Previously studied grid-convergence criteria specific to LES will be implemented. Results will be compared to both RANS results and experimental measurements. Task 3: Sensitivity analysis on important spray parameters and ambient conditions and injection pressures will be investigated. Influence of spray model constants will be studied. The specific methods used for the multi-phase, reacting flow simulations with moving boundaries will include: 1) Finite volume schemes 2) LES (dynamic structure) and RANS turbulence models used 3) Detailed chemical kinetic models for diesel fuels 4) CONVERGE software is being used - ~120 licenses available 5) Scales well up-to 64 processors 6) Detailed spray models used for different spray processes Industry partnership: The project is a work-for-others agreement between Argonne and Chrysler Group LLC. It is expected that the results of the industry project will not only advance the state-of-the-art in spray simulations but also significantly benefit Chrysler in terms of modifying their best practices for spray simulations. Argonne will be performing the simulations, post-processing results, and writing technical reports. Chrysler will provide the geometry to be modeled, give guidance on simulation results, and their internal needs. Project URL: Current FY Hours Used: undetermined amount New FY Requested allocation: 499999 Q1: 125000 Q2: 125000 Q3: 125000 Q4: 124999 Justification: Storage requirements: Thank You, The LCRC Accounts System

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[LCRC Accounts] Yearly Allocation Request for spray-modeling
by accounts＠lcrc.anl.gov 04 Sep '14

04 Sep '14

Hello, A yearly allocation for the LCRC cluster has been requested with the following updated information: Submitter/PI: Sibendu Som Project Name: spray-modeling Division: ES Project title: Development of a near nozzle spray modeling approach Associated funding: DOE - Office of Vehicle Technologies Other Systems: Convergent Science Inc. Science: The flow inside the nozzle is critical to the near nozzle flow development which in turn influences engine performance and emission characteristics. In the past decade, there has been significant increase in interest for improving the performance and emission characteristics of compression ignition (CI) engines using different nozzle orifice geometries and alternative fuels. However, the lack of modeling tools to accurately predict the influence of in-nozzle flow on spray and combustion development has partly decelerated its (combination of nozzle geometries and alternative fuels) large-scale implementation into the existing infrastructure. The proposed objectives of this project are aimed at further enhancing the predictive capabilities of the near nozzle spray model. The nozzle flow, spray, and combustion model developments will be performed using the commercial code called CONVERGE. This tool is being used by several transportation OEMs such as Caterpillar Inc., Chrysler LLC., Cummins Inc., Ford Motor Company, etc. Hence, these developments will readily facilitate improvements in nozzle orifice design and choice of fuel blends. Project description: The project is divided into 5 major tasks to be performed in 3 years in collaboration with Convergent Science Inc.: Task 1: Development and validation of a nozzle flow model to account of transient effects such as needle movement, needle off-axis motion, rail pressure fluctuations etc. Task 2: Further advancement of KH-ACT (Kelvin Helmholtz – Aerodynamic Cavitation Turbulence) primary breakup model to calculate more accurately relevant length and time-scales for the cavitation, turbulence, and aerodynamically induced breakup processes. Task 3: In the past nozzle flow and spray simulations have been statically coupled. A dynamic coupling approach will be developed so that the nozzle flow simulations can influence the spray development and vice versa. This is quite complicated since the length and time scales associated with nozzle flow processes are significantly different from spray processes. Task 4: An one equation non-viscosity dynamic structure model large eddy simulation (LES) based turbulence modeling approach will be implemented in CONVERGE. Grid-convergence on critical spray parameters will be evaluated with the implemented LES models. Task 5: Implementation of an Eulerian-Lagrangian spray model: While dynamic coupling of the nozzle flow and KH-ACT models will enhance the accuracy of spray simulations, a transition between the Eulerian and Lagrangian phases must take place at the nozzle exit with this approach. Moving the transition point downstream allows for a more natural bridge between the coupled simulations as the liquid fuel is modeled in an Eulerian framework on both sides of the nozzle exit. A specific challenge of this task is developing an algorithm to convert the Eulerian liquid to Lagrangian parcels outside of the dense spray region. Industry partnership: The project is a CRADA between Argonne and Convergent Science. It is expected that the results of the industry project will not only advance the state-of-the-art in spray simulations but also significantly benefit Convergent Science since they will have new spray models in the commercial code. Argonne will be performing the algorithm development, simulations, post-processing results, and writing technical reports. Convergent Science will be implementing the suggestions from Argonne for further developing spray models in CONVERGE code. Project URL: http://www.transportation.anl.gov/engines/multi_dim_model_home.html Current FY Hours Used: undetermined amount New FY Requested allocation: 499999 Q1: 125000 Q2: 125000 Q3: 125000 Q4: 124999 Justification: Storage requirements: Thank You, The LCRC Accounts System

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[LCRC Accounts] Yearly Allocation Request for biodiesel-combustion
by accounts＠lcrc.anl.gov 04 Sep '14

04 Sep '14

Hello, A yearly allocation for the LCRC cluster has been requested with the following updated information: Submitter/PI: Sibendu Som Project Name: biodiesel-combustion Division: ES, CSE Project title: Computation Fluid Dynamics Modeling of Petrodiesel and Biodiesel Associated funding: DOE office of vehicle technology, LDRD Project Other Systems: University of Connecticut for mechanism reduction Science: This project will use an Eulerian-Lagrangian Computation Fluid Dynamics (CFD) software called CONVERGE to model various diesel engine processes like internal nozzle flow, spray behavior, combustion and emission processes. The goal is to capture the differences between diesel and biodiesel fuels from a CFD standpoint since computer based modeling is more cost effective than performing full scale laboratory experiments. Project description: The project is dived in two parts: In the first part, engine processes will be modeled using petrodiesel. The spray data obtained from Advanced Photo Source at Argonne and single-cylinder engine performance and emission data from CAT cell will be used to further develop and validate spray and combustion models in CONVERGE and perform parametric studies. The major motivation is to develop more predictive and robust sub-models for capturing diesel engine processes. In the second part, fundamental studies will be performed to establish flame stabilization and lift-off characteristics of biodiesel using CONVERGE. A new surrogate (consisting of methyl decanoate, methyl 9 decenoate, n-heptane) fuel will be used for modeling the combustion characteristics of biodiesel. Comparison will be performed between inner nozzle flow, non-evaporating and evaporating spray, combustion characteristics, engine performance and emission characteristics of biodiesel and petrodi esel. Biodiesel fuel obtained from different feedstocks such as Soy, Cuphea, Rape-seed will be modeled. Blends of biodiesel with diesel fuel will also be simulated. Industry partnership: Project URL: http://www.transportation.anl.gov/engines/multi_dim_model_home.html Current FY Hours Used: undetermined amount New FY Requested allocation: 499999 Q1: 125000 Q2: 125000 Q3: 125000 Q4: 124999 Justification: Storage requirements: Thank You, The LCRC Accounts System

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