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[LCRC Accounts] Yearly Allocation Request for SprayFlame-LES
by accounts＠lcrc.anl.gov 06 Sep '17

06 Sep '17

Hello, A yearly allocation for the LCRC cluster has been requested with the following updated information: Submitter/PI: Muhsin Ameen Project Name: SprayFlame-LES Division: ES Project title: NekTFM: Implementing a High-fidelity Tabulated Combustion Model in Nek5000 Associated funding: Strategic Initiative LDRD project Other Systems: Science: The TFM model was developed at the ES division as a turbulent combustion model for modeling spray flames at diesel engine conditions. This model was integrated into Converge, a widely used engine CFD code, and has been used to model the flame development in both constant-volume combustion chambers and compression ignition engines. Most commercial and academic ICE codes model turbulence using simplified Reynolds-averaged Navier-Stokes (RANS) models. These results lack instantaneous features such as transient flame development, detailed heat flux distributions and transition to turbulence. Furthermore, there is increasing awareness in industry that higher fidelity turbulence models such as LES are required for capturing transient phenomena like cycle-to-cycle variations and engine misfire. One of the main drawbacks in employing commercial engine codes for LES is the high numerical dissipation, due to the use of low-order numerical schemes. While numerical dissipation can increase the stability of the code, it leads to large inaccuracies when present in LES, since LES requires the accurate resolution of the large energy-containing scales of the flow. In addition, many commercial codes are not scalable on high performance computers (HPC) - creating a major bottleneck in workflow. Based on the spectral element method (SEM), Nek5000 employs high order (> 2) interpolating polynomials to solve partial differential equations (PDE). As a result, the SEM, in contrast to other approaches, suffers almost no numerical dissipation or dispersion errors. In addition, Nek5000 delivers accurate results on coarse mesh distributions and scales to over a million processes. Hence, in this project, we propose to implement TFM into Nek5000. Project description: The project for the current year is comprised of three major tasks. In the first task, as a precursor to implementing the NekTFM, the capability of Nek5000 in performing LES of non-reacting turbulent round jets will be evaluated. The low-Mach version of Nek5000 will be used for this task. The effect of grid size, discretization order, and subgrid models on the mean and fluctuating velocities of the jet will be evaluated in detail. In the second task, the TFM model will be implemented into Nek5000 (NekTFM). This task consists of validating the mean and fluctuating components of the mixture fraction distribution for non-reacting jets, and integrating the 4D TFM interpolator into Nek5000. In the final part, NekTFM will be used to perform LES of reacting gas jets from the TNF database, for which extensive experimental data are available for validation. The effect of TFM parameters such as number of flamelets and table resolution on the results will also be i nvestigated. 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: 5000000 Q1: 1250000 Q2: 1250000 Q3: 1250000 Q4: 1250000 Justification: Nek5000 is a high-order spectral element code which has been shown to be scalable on up to a million processors (Fischer, Paul F., Katherine Heisey, and Misun Min, "Scaling limits for PDE-based simulation," 22nd AIAA Computational Fluid Dynamics Conference, 2015). The simulations planned as part of this project are considerably smaller in scale than the cases demonstrated in the above publication. Hence, the simulations planned as part of this project are expected to be highly scalable on Blues and Bebop. Storage requirements: 5 TB. We have been allocated 5 TB for this project since last year. The size of the data generated from the current simulations is too large, and we require 5 TB for our 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 06 Sep '17

06 Sep '17

Hello, A yearly allocation for the LCRC cluster has been requested with the following updated information: Submitter/PI: Sibendu Som Project Name: dual-fuel-sprays Division: ES Project title: Supercritical Fuel Injection at Diesel Conditions and Gasoline direct injection transient characterization Associated funding: DOE - University FOA Other Systems: University of Alabama Science: Fuel injection is a crucial process in internal combustion engines that determines the subsequent steps of fuel/air mixing, ignition, heat release and emission formation. Under typical diesel engine conditions with high pressure injection, liquid fuel is usually injected at sub-critical temperature and supercritical pressure, into a chamber with temperature and pressure both higher than the fuel critical properties. Depending on the path through which the fuel/air mix, the liquid fuel could remain in the sub-critical condition with well-defined liquid/gas interface, or becomes supercritical where diffusive mixing dominates. While for Gasoline direct injection (GDI), the injection pressure is usually relatively lower and the chamber is at cooler, lower pressure conditions. Therefore atomization and drop breakup are crucial to the fuel/air mixing. This project will use a Computational Fluid Dynamics (CFD) software called Converge to model fuel injection process, to st udy the impact of fuel properties, ambient conditions and injector geometry on the fuel/air mixing process, in the context of diesel fuel injections, as well as GDI sprays. Project description: In the previous year, a real fluid thermodynamic and transport properties model was developed at University of Alabama. This model will be implemented with the commercial software Converge and used to study fuel injection at diesel conditions. An Eulerian-Eulerian mixture model will be used for the two phase flow simulation. The CFD model will be validated with experimental data taken from a constant pressure flow rig (CFR) operated at conditions covering from subcritical to supercritical conditions, and it is expected to provide more understandings about the transition from subcritical to supercritical mixing. For GDI sprays, a VOF-PLIC model with large eddy simulation (LES) will be applied to track liquid-gas interface and the transient behavior at needle opening will be focused on. A real injector geometry with manufactural details acquired by x-ray scanning will be compared with nominal geometry, to shed more insights on the impact of non-ideal struc ture on the downstream instability development and drop disintegration. 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: 800000 Q1: 200000 Q2: 200000 Q3: 200000 Q4: 200000 Justification: Our recent publication (J. Kodavasal, K. Harms, P. Srivastava, S. Som, S. Quan, K.J. Richards, M. Garcia, “Development of stiffness-based chemistry load balancing scheme, and optimization of I/O and communication, to enable massively parallel high-fidelity internal combustion engine simulations,” Journal of Energy Resource Technology; JERT-16-1022, 2016) together with MCS and Convergent Science discusses the improvements to the Converge tool that has resulted in significant improvement in scaling. Currently, we are able to scale the code up to 4096 processors on Mira with about 70% scaling efficiency for a fixed mesh size. This was achieved due to the implementation of: (1) MPI I/O, (2) Improved Communication, (3) METIS load balancing scheme, (4) Development of a new chemistry load balancing scheme. The above changes are not only expected to benefit calculations on Mira but also help on computing clusters like Bebop and Blues. Storage requirements: 5 TB Thank You, The LCRC Accounts System

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[LCRC Accounts] Yearly Allocation Request for gm_gasexchange
by accounts＠lcrc.anl.gov 06 Sep '17

06 Sep '17

Hello, A yearly allocation for the LCRC cluster has been requested with the following updated information: Submitter/PI: Sibendu Som Project Name: gm_gasexchange Division: ES Project title: CFD Study of Impact of Part-to-Part Variations on Spark-Ignition Engine Charge Formation Associated funding: HPC4Mfg program from AMO office of DOE Other Systems: Ford Science: Spark-ignition engines are the backbone behind people transportation around the world. The efficiency of spark-ignition engines is limited in practice by variations between engine cycles and cylinders within an engine that result from the manufacturing processes/tolerances. These variations impact knock limits and dilution tolerance, which results in more conservative settings for design and calibration settings, such as compression ratio, valve timing, and exhaust gas recirculation rates. Engine variations also have a significant impact on emissions generation, which can have a secondary impact on efficiency. A deeper understanding of the relative importance of these variations and their interactions on the charge preparation process can guide future decisions on machining tolerances and control strategies. This project will develop simulation tools and methodology to include the effects of some key manufacturing tolerances and their impact on engine performance an d emissions. Project description: The main scope of this project is to use multi-cycle LES to characterize the effects of some key manufacturing tolerances on engine performance, emissions, and cyclic variability. The project for the current year is divided into two major parts. In the first part, the LES setup will be validated using the baseline experimental data. The validation process will involve modifying model constants based on the experience of PIs to match the experimental data. In the second part of this project, the effect of manufacturing tolerances on the engine performance will be evaluated. The tolerances that will be evaluated includes the differences in compression ratio (CR) between engine cylinders of a multi-cylinder engine, spark plug orientation, tolerances around the intake port that may affect the charge motion, etc. COV of mean effective pressure, peak pressure in a cycle, and crank angle location for 50% or 90% of fuel burnt will be the metrics used to compare the findings from the multi-cycle LES calculations for all these three parameters. Industry partnership: Ford Motor Company Project URL: http://verifi.anl.gov/ Current FY Hours Used: undetermined amount New FY Requested allocation: 1000000 Q1: 250000 Q2: 250000 Q3: 250000 Q4: 250000 Justification: Our recent publication (J. Kodavasal, K. Harms, P. Srivastava, S. Som, S. Quan, K.J. Richards, M. Garcia, “Development of stiffness-based chemistry load balancing scheme, and optimization of I/O and communication, to enable massively parallel high-fidelity internal combustion engine simulations,” Journal of Energy Resource Technology; JERT-16-1022, 2016) together with MCS and Convergent Science discusses the improvements to the Converge tool that has resulted in significant improvement in scaling. Currently, we are able to scale the code up to 4096 processors on Mira with about 70% scaling efficiency for a fixed mesh size. This was achieved due to the implementation of: (1) MPI I/O, (2) Improved Communication, (3) METIS load balancing scheme, (4) Development of a new chemistry load balancing scheme. The above changes are not only expected to benefit calculations on Mira but also help on computing clusters like Blues and Bebop. Storage requirements: 5 TB Thank You, The LCRC Accounts System

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New LCRC report submitted for QM_Storage
by support＠lcrc.anl.gov 06 Sep '17

06 Sep '17

Full project report at https://accounts.lcrc.anl.gov/reporting/project/2017/?project=QM_Storage

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[LCRC Accounts] Yearly Allocation Request for Nuclear_meso
by accounts＠lcrc.anl.gov 06 Sep '17

06 Sep '17

Hello, A yearly allocation for the LCRC cluster has been requested with the following updated information: Submitter/PI: Linyun Liang Project Name: Nuclear_meso Division: NE Project title: Mesoscale model for fission-induced recrystallization in U-7Mo alloy Associated funding: DOE Other Systems: Science: Development of new fuels with low enriched uranium to replace highly enriched uranium fuels used in research nuclear reactors has been extensively researched in order to reduce the nuclear proliferation risks worldwide. U-Mo alloys are selected as a promising candidate fuel because of their excellent irradiation performance. To ensure the safe operation of nuclear fuels, one should well understand the fuel behavior under irradiation. The designed fuel should exhibit mechanical integrity and predictable swelling during irradiation. The fuel swelling increases the risk of a mechanical interaction between fuel and cladding at high fission densities, which can lead to eventual fuel failure. The formation of gas bubbles is the main contribution to fuel swelling. Fission gases, mainly Xe and Kr, resulting from the fission of uranium atoms, tend to be trapped in fabrication pores, on grain boundaries or accumulate on irradiation-induced defects (vacancy clusters, dislocati ons) because of their low solubilities, resulting in the formation of gas bubbles. At high fission densities, the fuel particle exhibits the recrystallization phenomenona, by which the large fuel grains with sizes of several microns are subdivided by small submicron grains, a process also known as grain subdivision. The recrystallized grain structure with increased grain boundary density and reduced gas atom diffusion distance from grain interior to grain boundaries can accelerate the formation and growth of gas bubbles, which can expedite the fuel swelling. Recent experiments shows that the fuel swelling can be different by using different fission rates. Very high fission rate can induce large fuel swelling, which limits the fuel performance at high burnup. Project description: We developed a phase-field model to incorporate the fission rate effect in the nucleation, defect generation, gas atom resolution, and dislocation accumulation processes. We will use our developed model to study the effect of fission rate on the recrystallization and gas swelling in U-7Mo alloy. The fission event introduce fission products in the nuclear fuels, which leads to the accumulation of dislocations. The dislocation density of the fuel increases with the increasing of fission density. The increased dislocation density results in a stored energy in the grains, which provides a driving force for recrystallization. The recrystallized grains start to nucleation and growth. During recrystallization, the irradiation-induced defects such as the Xe gas atoms, vacancies, and SIAs are introduced in the grain structures. These defects evolve with grain structures simultaneously, in which they either interact with the grain boundary or act as nucleation sit es for recrystallization. We will systematically investigate the effect of fission rate, gas atom resolution rate, grain boundary enhancement, and initial grain morphology on the recrystallization kinetics and fuel swelling. These results will be compared to experimental observations. Our study aims to provide insight into understanding of the effect of fission rate on the recrystallization kinetics and fuel swelling in U-Mo materials and provide a way to control the fuel swelling at high burnup. In our multi-phase phase-field model, one phase parameter describes a single grain. For each phase parameter, we have to solve a highly non-linear and coupled partial differential equation, which is called Allen-Cahn equation. For the newly formed recrystallized grain during the irradiation processes, a new phase parameter is assigned for each sub-grain. The Allen-Cahn equation has to be solved for each phase parameter. The fuel particle is around 25.6 µm×25.6 µm. The original average grain size is around 3-15 micrometers, and the newly formed recrystallized grains are around 0.3 micrometers. For the fully recrystallized fuel, the number of recrystallized grains can be thousand. Thus, we have to solve thousands of coupled Allen-Cahn equations simultaneously. In the meaning time, the diffusion and reactions of Xe gas atoms, vacancies, and SIAs are included in the system, which requires to solve the Cahn-Hilliard equations for each time step. They are coupled with the Allen- Cahn equations and can significantly increase the cost of the simulation time. Therefore, to effectively solve this problem, we will need about 200,000 core hours including the 56,000 core-hour to debug and test the algorithm and code and 144,000 core-hours (4 cores/node * 36 nodes * 10 hours of run time * 100 different runs) for recrystallization kinetics calculations. We will use an in-house code to solve the problem. By using the Fusion and Blues computing resources will greatly accelerated the code development and calculations. In conclusion, the total core-hours requested for this project throughout the FY2018 will be 200,000 core-hours. Industry partnership: Project URL: Current FY Hours Used: undetermined amount New FY Requested allocation: 200000 Q1: 50000 Q2: 50000 Q3: 50000 Q4: 50000 Justification: Storage requirements: Thank You, The LCRC Accounts System

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[LCRC Accounts] Project Request: PuPrecipitation
by accounts＠lcrc.anl.gov 06 Sep '17

06 Sep '17

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: Nathaniel Hoyt Applicant's institution: ANL Applicant's division: NE Project Name: PuPrecipitation Project title: Plutonium Particle Precipitation Simulations for Use in the Development of Nuclear Forensic Signatures Associated funding: National Technical Nuclear Forensics Center (Dept. of Homeland Security) Other Systems: falcon (INL) Science: The science goal of the project is to understand how chemical engineering process conditions ultimately affect the particle size distribution and morphology of plutonium particles that are created from plutonium oxalate precipitation in production-scale reaction vessels. The knowledge of the pathway toward precipitation in these systems for a variety of reaction scenarios will allow for the development of nuclear forensic signatures for interdicted plutonium oxide powders. Project description: This work is being conducted as a part of the National Technical Nuclear Forensics Center’s (NTNFC) forensic signature development program. The program seeks to develop material signatures that can be used to attribute the origin of interdicted nuclear materials. This project specifically seeks to understand how chemical engineering process conditions ultimately affect the particle size distribution and morphology of plutonium particles that are created from plutonium oxalate precipitation. Through identification of the original production conditions, the country and processing facility of origin can potentially be ascertained. To provide this insight, in FY2017 we developed a full reactive precipitation solver taking into account multiphase flow, species transport, chemical reactions, particle nucleation, crystal growth, and rheological phenomena. This custom solver was created in OpenFOAM, an open-source, finite volume computational fluid dynamics (CFD) toolkit written in C++. Simulations of the reactive precipitation process are inherently multi-scale and include phenomena ranging from length scales of 100’s of centimeters down to 10’s of nanometers. Inasmuch, they are extremely computationally intensive. Up until now, parallel simulations of individual cases have generally been run on approximately 100 cores for typical cases that require around 3 million computational cells. In general, the parallel scaling of the code has been found to suffer below 30,000 cells per core. In general, individual simulations therefore require three weeks or more to be completed. The project requires the simulation of a wide variety of lab-scale and production-scale reaction vessels operating under a large parameter space of process conditions (different temperatures, concentrations, volumes, stirrer speeds etc.). At present, the speed at which the simulations can be run is therefore prohibitively slow. Therefore, for FY2018 we are pursuing a variety of avenues to increase the speed of the simulations, ranging from changes to the iterative linear solvers to changes to the coupling of the non-linear PDEs. Investigations into the bottlenecks inherent in the underlying OpenFOAM libraries will also be investigated (potentially with assistance from LCRC staff) to achieve improved performance of the code on HPCCs. With improvements to the speed of the solver combined with the LCRC computing resources, it is hoped that the precipitation simulations will start to provide the quantitative understanding of the reactive precipitation process that is necessary to enable the use of PSD and morphology as valid nuclear forensics signatures for PuO2. Industry partnership: N/A Project URL: Requested allocation: 475000 Q1: 0 Q2: 0 Q3: 225000 Q4: 250000 Justification: Storage requirements: 1 TB is sufficient 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] Project Request: SprayCombustion
by accounts＠lcrc.anl.gov 06 Sep '17

06 Sep '17

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: Chris Powell Applicant's institution: ANL Applicant's division: ES Project Name: SprayCombustion Project title: Engineering Model Development for the Spray Combustion Consortium Associated funding: Spray Combustion Consortium Other Systems: Science: The objective is to study the fluid flow of liquid spray in various injectors using computational methods. CONVERGE, a popular cfd code, will be used to study the injection properties of different injectors. The problems will be simulated using Multiphase VOF (volume of fluid) method that requires large computing resources. The project will focus on studying important spray characteristics such as variation in liquid and vapor penetration length, spread of spray angle, and quantification of cavitation. Detailed understating of these quantities helps in improving the design of commercial injectors. Project description: The project is focused on studying spray characteristics in injectors using the popular CFD code CONVERGE. CONVERGE is a cutcell based CFD code that uses the computationally extensive VOF method to accurately simulate spray problems. The code uses the Message Passing Interface (MPI) libraries to take advantage of parallel processing. The code supports most of the popular implementation of the MPI libraries. A typical simulation can take cells of the order of 10 millions, requiring upto ~100 cores per simulation. The scalability of the code has been well tested before in this processor range. The project aims to run a number of simulation, covering different injector geometries and injection conditions. Industry partnership: The Spray Combustion Consortium is an industry-funded collaboration that sponsors experimental measurements at Argonne and Sandia as well as simulations at Sandia and UMass. The research is focused on understanding internal flow in gasoline and diesel fuel injectors. The industry partners are Convergent Science, Cummins, Ford, Hino Motors, Isuzu, Mazda, and Toyota. The results of the collaboration are published in the open literature. Project URL: Requested allocation: 80000 Q1: 20000 Q2: 20000 Q3: 20000 Q4: 20000 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 cavitation-modeling
by accounts＠lcrc.anl.gov 05 Sep '17

05 Sep '17

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: Computation Fluid Dynamics Modeling of Internal Flow of Diesel injectors. Associated funding: DOE - Office of Vehicle Technologies Other Systems: Convergent Science Inc. Science: This project will use a Computational Fluid Dynamics (CFD) software called CONVERGE to model the in-nozzle transients due to needle movement in a piezo-direct-acting diesel injector. The primary objective of the proposed work is to study cavitation inception phenomena in detail to obtain a better understanding of the potential fluid dynamic pathways leading to cavitation-induced erosion of the injector nozzle. A predictive tool that can capture the influence of injector geometry and transients on the propensity for cavitation erosion is of particular interest to Department of Energy (DOE) and industry partners in order to optimize injector designs for use in clean and fuel-efficient direct injection engines. Project description: The influence of nozzle geometry and needle dynamics on cavitation phenomenon, and the resultant spray formation and combustion efficiency, has been reported in the literature for conventional solenoid or piezoelectric driven injectors. However, next generation injector drivers enable greater control over the injection and needle lift profiles, and therefore introduce new and unexplored injection regimes. Using the internal nozzle flow modeling framework developed in previous years under the “cavitation-modeling” project, transient flow phenomena will be studied in depth to better characterize the fluid dynamic structures formed within these new class of injectors. In particular, cavitation and vortical structures will be analyzed over a range of needle lift heights and injection conditions to yield improved understanding of cavitation inception. These results will inform the definition of erosion indices, which can predict the propensity of a given injection condition or injector geometry to result in “pitting” and cavitation-induced erosion along the injector nozzle walls. Corroboration with available experimental data will help guide the selection of an improved local erosion index over currently employed approaches in the literature. Industry partnership: Convergent Science Inc. Project URL: http://www.transportation.anl.gov/engines/multi_dim_model_home.html Current FY Hours Used: undetermined amount New FY Requested allocation: 700000 Q1: 175000 Q2: 175000 Q3: 175000 Q4: 175000 Justification: Our recent publication (J. Kodavasal, K. Harms, P. Srivastava, S. Som, S. Quan, K.J. Richards, M. Garcia, “Development of stiffness-based chemistry load balancing scheme, and optimization of I/O and communication, to enable massively parallel high-fidelity internal combustion engine simulations,” Journal of Energy Resource Technology; JERT-16-1022, 2016) together with MCS and Convergent Science discusses the improvements to the Converge tool that has resulted in significant improvement in scaling. Currently, we are able to scale the code up to 4096 processors on Mira with about 70% scaling efficiency for a fixed mesh size. This was achieved due to the implementation of: (1) MPI I/O, (2) Improved Communication, (3) METIS load balancing scheme, (4) Development of a new chemistry load balancing scheme. The above changes are not only expected to benefit calculations on Mira but also help on computing clusters like Bebop and Blues. Storage requirements: 5 TB Thank You, The LCRC Accounts System

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[LCRC Accounts] Yearly Allocation Request for LES-Engine
by accounts＠lcrc.anl.gov 05 Sep '17

05 Sep '17

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: Co-Optimization of Fuels and Engines – CFD Investigations of Fuel Property Effects Associated funding: DOE Office of Vehicle technologies under the co-optima program Other Systems: Peregrine at National Renewable Energy Laboratory Science: This project will use the Computational Fluid Dynamics (CFD) code CONVERGE to simulate internal combustion engines. The primary research focus of the project is to investigate the effects of fuel properties on internal combustion engine performance. This will be done utilizing two complementary approaches. The first uses the Reynolds-Averaged Navier Stokes (RANS) CFD formulation to conduct larger trend studies, including Global Sensitivity Analysis (GSA) and parametric sweeps due to the method’s lower computational costs. The second approach is to use Large-eddy Simulations (LES) for more detailed investigations of the chain of cause-effect between fuel properties and ultimate engine performance as well as cycle-to-cycle variations (CCV). Project description: Co-Optimization of Fuels and Engines is a large DOE project aimed at understanding the effects of alternative fuels on engine performance to enable greater engine efficiency of new engine designs using a new fuel specification beyond current projected improvements. The modeling component of the project is meant to provide additional insights beyond those available from experimental measurements. This includes performing tests not physically realizable in experiments, such as arbitrary adjustments to fuel properties, as well as simulations of experimental test points to examine quantities not measured experimentally for a fuller picture of the complicated in-cylinder phenomena occurring. Last year, a computational set-up was generated for the selected experimental engine test bed. Simulations were run using RANS to provide an initial evaluation of the effects of fuel physical properties at a non-knocking operating point as well as initial LES simulations of motored engine flow for detailed modeling validation. This year, the work will focus on LES of full combusting simulations for detailed analysis as well as performing more property effect sweeps with LES at different operating points. Industry partnership: Project URL: http://energy.gov/eere/bioenergy/co-optimization-fuels-engines Current FY Hours Used: undetermined amount New FY Requested allocation: 400000 Q1: 100000 Q2: 100000 Q3: 100000 Q4: 100000 Justification: Storage requirements: 5 TB Thank You, The LCRC Accounts System

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[LCRC Accounts] Yearly Allocation Request for Comp_Soft_Catalysts
by accounts＠lcrc.anl.gov 05 Sep '17

05 Sep '17

Hello, A yearly allocation for the LCRC cluster has been requested with the following updated information: Submitter/PI: Juan Lopez-Encarnacion Project Name: Comp_Soft_Catalysts Division: CSE Project title: Soft Catalysts for Green Chemistry and Energy applications Associated funding: Strategic Initiative on Materials for Energy (LDRD-2013-060-R2) Other Systems: None Science: The objective of this project is to perform extensive modeling and computational studies that will aid in design and synthesis of new catalytic materials for efficient transformation of abundant C1 sources (e.g., carbon dioxide and methane), carbon structures with more than one C atom, like alkanes, into chemical feedstock and fuels, N2 activation/transformation, and hydroboration of carbonyls. The planned theoretical/ computational work will be performed in close contact with the ongoing experimental effort on the subject at CSE. The goal is to design and synthesize a new type of catalytic materials that will combine the best characteristics of both homogeneous catalysts (high selectivity at low temperature, tunability) and heterogeneous catalysts (stability, ease of separation). Such catalytic systems are not available at present. Project description: In the FY2018, the computational plan will continue focus on exploration the catalytic performance of different type Porous Organic Polymers (POP) and Metal-Organic Frameworks (MOF) supported catalysts, for example, Ta-Hydride/POP, Ti-Hydride/ANL-MOF and early transition-metals-based/MOF catalysts in term of reducing the energy barriers on the reaction mechanism of two specific chemical reactions. One of the targeted processes with Ta-Hydride/POP (solid catalyst) is the mechanism for dissociation of gas-phase N2 on the presence of H2 gas (one of the challenging problem in catalysis, because the high temperature and high pressure required in the current industrial process for ammonia synthesis from air). In addition, we are planning to continue exploration of Ti-Hydride/ANL-MOF-1 catalyst for hydroboration of carbonyls and another early transition metals. Based on our preliminary results, we expect the Ta-hydrides and early transition-metals-based reactio n centers embedded on POP or MOF supports to reduce the relevant reaction barriers as compared to those of the more common supports, e.g., silica or alumina based. The structural and electronic aspects of reactants, intermediates, transition states, and products and ab initio molecular dynamics will be explored and characterized using state-of-the-art density functional theory. The number of atoms treated at a time will vary from a few to a few tens (e.g., in organometallic parents of the single-metal reaction centers and substrates), from tens to about a hundred (e.g., molecular models of the POP alone, and intermediates complexes which involve interactions of substrates with the catalyst). The mechanistic aspects of the reactions will be evaluated and characterized using generalized-gradient-approximation and transition state theory as implemented on NWChem. The requested time is based on estimates performed on Fusion (see below). The methods used to study the kinetics aspects, especially; searching of transition state structures (nudge-elastic-band theory and/or constraint-optimization technique) and normal mode analysis (harmonic-approximation) of our atomic systems require considerably computational power/time. The expected number of project members is three (3) or more. Industry partnership: Project URL: http://www.anl.gov/cse/group/catalysis Current FY Hours Used: undetermined amount New FY Requested allocation: 800000 Q1: 200000 Q2: 200000 Q3: 200000 Q4: 200000 Justification: The scaling efficiency on Fusion was tested using the code SIESTA in the full optimization of the atomic structure and cell volume of a crystalline porous organic polymer, which contain a total of 584 atoms: 192 atoms of H (5 numerical basis function per each H), 360 atoms of C (13 numerical basis function per each C), and 32 atoms of O (13 numerical basis function per each O) in its unit cell; a total of 6,056 basis functions. Substantial speed-up is achieved with the increase in the number of cores: Cores Average elapsed time per optimization step (min) 16 4.38 32 2.70 64 2.34 128 1.68 Storage requirements: Thank You, The LCRC Accounts System

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