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At least 55 records · Page 3

Understanding the Interplay between Hardware Errors and User Job Characteristics on the Titan Supercomputer

Designing dependable supercomputers begins with an understanding of errors in real-world, large-scale systems. The Titan supercomputer at Oak Ridge National Laboratory provides a unique opportunity to investigate errors when an actual system is actively used by multiple concurrent users and workloads from diverse domains at varying scales. This study presents a thorough analysis of 6, 908, 497 hardware errors from 18, 688 compute nodes of Titan for 312, 215 user jobs over a 3-year time period. Through careful joining of two system logs – the Machine Check Architecture (MCA) log and the job scheduler log – we show the correlated pattern of hardware errors for each job and user, in addition to individual descriptive statistics of errors, jobs, and users. Since the majority of hardware errors are memory errors, this study also shows the importance of error correcting in memory systems.

Lim, Seung-Hwan↗

GPU Lifetimes on Titan Supercomputer: Survival Analysis and Reliability

The Cray XK7 Titan was the top supercomputer system in the world for a long time and remained critically important throughout its nearly seven year life. It was an interesting machine from a reliability viewpoint as most of its power came from 18,688 GPUs whose operation was forced to execute three rework cycles, two on the GPU mechanical assembly and one on the GPU circuitboards. We write about the last rework cycle and a reliability analysis of over 100,000 years of GPU lifetimes during Titan’s 6-year-long productive period. Using time between failures analysis and statistical survival analysis techniques, we find that GPU reliability is dependent on heat dissipation to an extent that strongly correlates with detailed nuances of the cooling architecture and job scheduling. We describe the history, data collection, cleaning, and analysis and give recommendations for future supercomputing systems. We make the data and our analysis codes publicly available.

Ostrouchov, George↗

Dynamics and Structure of Molten Neodymium Titanate

Binary rare earth titanates can be vitrified using levitation melt quenching, and their glasses are promising for optical applications. To better understand their thermophysical properties and dynamics, we have used molecular dynamics (MD) and empirical potential structure refinement (EPSR) to simulate molten neodymium titanate, 83TiO 2 –17Nd 2 O 3 . The models are compared with high-energy synchrotron X-ray diffraction of the melt structure over 1060–1960 K and thermophysical property measurements of electrostatically levitated droplets over 1500–2200 K. As temperature increases, the network periodicity increases and the correlation length decreases, both in monotonic trends that suggest continuous structural evolution through the melt and supercooled liquid regimes. At 1900 K, the mean Ti–O and Nd–O coordination numbers are 5.8(5) and 6.7(5), compared to the glass, 5.72(6) and 7.70(26). The equilibrium melting point is measured as 1860(20) K, over 100 K higher than previous estimates. Viscosity data from MD are in good agreement with experimental measurements. The dynamic propensity of Nd is similar to that of the network-forming Ti, suggesting that Nd does not participate as a conventional modifier. The viscosity of this fragile liquid is likely controlled by the breaking of cation–oxygen bonds and rearrangements of Ti–O polyhedra.

molecular dynamics↗

Effect of thermochemical treatments on laser-induced luminescence spectra from strontium titanate: comparison with swift ion-beam irradiation experiments

Results recently reported on the effect of thermochemical treatments on the (He-Cd) laser-excited emission spectra of strontium titanate (STO) are re-analyzed here and compared with results obtained under ion-beam irradiation. Contributing bands centered at 2.4 eV and 2.8 eV, which appear under laser excitation, present intensities dependent upon previous thermal treatments in oxidizing (O 2 ) or reducing atmosphere (H 2 ). As a key result, the emission band centered at 2.8 eV is clearly enhanced in samples exposed to a reducing atmosphere. From a comparison with the ionoluminescence data, it is concluded that the laser-excited experiments can be rationalized within a framework developed from ion-beam excitation studies. In particular, the band at 2.8 eV, sometimes attributed to oxygen vacancies, behaves as expected for optical transitions from conduction-band (CB) states to the ground state level of the self-trapped exciton center. The band at 2.0 eV reported in ion-beam irradiated STO, and attributed to oxygen vacancies, is not observed in laser-excited crystals. As a consequence of our analysis, a consistent scheme of electronic energy levels and optical transitions can now be reliably offered for strontium titanate.

74 ATOMIC AND MOLECULAR PHYSICS↗

The Effects of Synthesis Conditions on the Carbon Capture Capacity of Polyethylenimine Impregnated Protonated Titanate Nanotubes

Capture and storage of carbon dioxide emitted from power plants, which burn fossil fuels, is one of the best ways to mitigate climate change. Polyethylenimine (PEI) impregnated protonated titanate nanotubes (PEI-PTNTs) are efficient amine-modified solid adsorbents for post combustion carbon capture. This study is to investigate the effects of synthesis conditions of titanate nanotubes on the carbon capture capacity of PEI-PTNTs. PTNTs are synthesized using hydrothermal treatment of TiO 2 anatase powder at different temperatures and in different days, followed by washing with dilute HCl solution and deionized water. PEI-PTNTs are prepared by loading PEI (M.W. = 10,000) onto PTNTs at a weight ratio of 1:1 using a wet impregnation process. PTNTs and PEI-PTNTs are characterized using transmission electron microscopy, porosity and surface area analysis, powder X-ray diffraction, and Fourier transform infrared spectroscopy. CO 2 adsorption is conducted at 75 °C using simulated flue gas, and CO 2 desorption is performed at 110 °C by purging the adsorbent with dry nitrogen gas. CO 2 adsorption experiments demonstrate that the PEI-PTNTs synthesized at 130 °C within 3 or 5 days, have the highest CO 2 capture capacity. These optimized PEI-PTNTs have a significant potential to capture CO 2 from power plants.

Materials Science↗

Mid-infrared frequency doubling using strip-loaded silicon nitride on epitaxial barium titanate thin film waveguides

Broadband mid-infrared (mid-IR) frequency doubling was demonstrated using nonlinear barium titanate (BTO) thin films. The device has a strip-loaded waveguide structure consisting of top silicon nitride (SiN) strips and an underneath BTO guiding layer. The epitaxial BTO was deposited on a strontium titanate (STO) substrate by pulsed-laser deposition. Through a SiN grating coupler, the pumping mid-IR light at wavelength &#x03BB;<!-- λ --> = 3.30 &#x2212;<!-- - --> 3.45 &#x00B5;<!-- µ --> m was coupled into the nonlinear BTO layer, where the spectrum of the near-infrared (NIR) second-harmonic generation was characterized. The developed BTO waveguides provide a platform for mid-IR nonlinear integrated photonics and on-chip quantum optics.

42 ENGINEERING↗

Comparing Pr 3+ and Nd 3+ for deactivating the Er 3+ : 4 I 13/2 level in lanthanum titanate glass

Erbium lanthanum titanate glasses were prepared by levitation melting for the spectroscopic study of ways to promote the mid-infrared fluorescence. Two series of heavily erbium doped glasses (15 wt%) were prepared with the addition of either Pr 3+ or Nd 3+ in amounts relative to Er 3+ of 0.05, 0.1, and 0.2. Both ions quench the lower Er 3+ laser level with the Pr 3+ doing so more rapidly. Although high co-dopant concentrations result in higher energy transfer, as clearly evidenced in upconversion and downconversion fluorescence measurements, the mid-infrared lifetime also suffers a reduction and, therefore, a balance must be struck in the co-dopant concentration. Lifetime and spectral measurements indicate that, at a fixed relative co-dopant amount, Pr 3+ is more effective than Nd 3+ at removing the bottleneck of the Er 3+ 4 I 13/2 level. Moreover, consideration of the lifetimes alongside the absorption data of the individual ions indicates that despite the large absorption cross-section of Nd 3+ at 808 nm, the concentration needed to yield more absorbed power than utilizing direct 976 nm excitation of Er 3+ results in unfavorable lifetimes of the mid-infrared transition. In the end, Pr 3+ prevails as the superior co-dopant in terms of the effects on fluorescence lifetimes as well as potential laser system design considerations. In a unique self-doping approach, a reducing melt atmosphere of Ar instead of O 2 creates a small fraction of Ti 3+ . In 5Er 2 O 3 -12La 2 O 3 -83TiO 2 glass, the presence of Ti 3+ quenches the 4 I 13/2 emission about 2.6 times more than the 4 I 11/2 when lifetimes are compared to an O 2 melt environment. As an additional means of increasing the mid-infrared emission, the effect of temperature on the mid- and near- infrared lifetimes of a lightly doped lanthanum titanate composition is investigated between 77-300 K. The mid-infrared lifetime increases by ∼30% while the near-infrared lifetime increases by ∼10%, which suggests in addition to co-doping, active cooling of the gain media will further enhance performance.

Materials Science↗

Big PanDa Workflow Management on Titan for High Energy and Nuclear Physics and for Future Extreme Scale Scientific Application

Over a three year period, from 2016-2019, this project demonstrated the scientific benefits of integrating the Titan supercomputer at Oak Ridge Leadership Computing Facility into traditional high throughput grid based distributed computing systems managed by PanDA, the workflow management system used for the execution of all distributed computing applications by the ATLAS experiment at the Large Hadron Collider. PanDA manages millions of batch jobs daily at hundreds of clusters worldwide on request by thousands of physicist users, and processes more than an exabyte of data annually using grid middleware. High levels of operational use of Titan was sustained by PanDA in order to meet the physics goals of ATLAS. The success of this project led to the use of other supercomputers worldwide by ATLAS, and to the adoption of PanDA by other experiments and other scientists. Multiple innovative operational and computer science research goals were achieved supporting the use of supercomputers for scientific domains with large scale distributed data and distributed processing needs.

97 MATHEMATICS AND COMPUTING↗

Modifications to Solar Titan-130 Combustion Systems for Efficient, High Turndown Operation

The project team of Southwest Research Institute® (SwRI®), Solar Turbines Incorporated (Solar), the Electric Power Research Institute (EPRI), the University of California, Irvine (UCI), and the Georgia Institute of Technology (Georgia Tech) investigated methods to allow higher efficiency part-load operation of a Solar Titan 130 gas turbine. The objective was to develop a low-emission combustion system capable of sustaining combustion and avoiding lean blowout during high turndown operation, which would allow the gas turbine to operate as efficiently as possible at part load. Currently, electric utility markets are beginning to experience substantial increases in renewable energy generation. Some of these renewable energy sources have highly variable output in an uncontrolled manner. In order to maintain grid stability, there is a need for power plants to ramp up power to the grid rapidly to make up for drops in renewable generation. This is often termed spinning reserve, but the size of this reserve may need to increase as renewable penetration into the electric utility market increases. Small combined heat and power (CHP) power plants provide a promising option for meeting this spinning reserve requirement. In order to operate in spinning reserve while still meeting the heat requirements for the CHP, the gas turbine needs to operate efficiently at very low loads. Efficient, high turndown operations in this engine are limited by the lean flammability limit of the premixed combustion system. This project sought enhance the lean operability range of the Titan 130 combustor. First, the project team participated in a brainstorming activity and ultimately selected two concepts to explore: fuel augmentation with hydrogen (H2) to improve the stability at lean operating conditions and modifications to the fuel nozzle to improve the emissions performance at lean operating conditions. Analytical and laboratory investigations were accomplished by UCI to investigate the efficacy of H2 addition at improving lean blow out (LBO) limits and the resulting emissions. These investigations used a variety of chemical reactor network (CRN) and CFD models, validated against laboratory data, to model the impact of H 2 and inform the experimental efforts accomplished by SwRI and Solar. Ultimately, both the CRN and CFD models yielded generally good agreement with the experimental data below a particular temperature threshold. Atmospheric tests of a full-scale T130 annular combustor were performed at SwRI facilities in San Antonio, Texas, to investigate the use of H 2 addition. For these tests, the T130 combustion system remained largely unchanged; minor modifications were performed to the fuel ducting to allow for the safe use of H 2 . The test ultimately demonstrated that the addition of H 2 to the fuel mixture significantly increased the AFR ratio at which the combustor could operate. This improvement to the LBO limit should allow for less use of compressor bleed and less throttling needed by the inlet guide vanes (IGV). This in turn could result in more efficient operation of the gas turbine at lower load points. The second modification explored in this work was a direct modification to the T130 injector. The project team hypothesized that modifications to the pilot of the T130 injector could provide lower emissions at high turn-down operations. These modifications were manufactured and explored by the team at Solar. High pressure rig tests, originally slated to occur at SwRI, were ultimately accomplished by Solar to maintain overall project budget and mitigate cost growth attributable to supply chain issues and inflation. The pressurized rig tests ultimately showed that the SwRI Project No. 18.24153 - DE-EE0008415 Page 2 Final Technical Report January 24, 2024 modifications did not significantly alter the performance of the combustion system at the high turn-down conditions; both the modified injectors and the baseline configuration exhibited elevated emissions comparted to the full-load operating condition. A final set of studies performed by EPRI investigated the benefit-cost of flexible CHP as well as a grid interconnection study for the California Independent System Operator (CAISO) grid. These studies considered: traditional CHP with no spinning reserve available for on-demand grid support, 50% flexible CHP where 50% of the machine’s capacity is consumed by on-site baseload operations while providing an additional 50% capacity for on-demand grid support, and 70% flexible CHP where 70% of capacity is consumed on-site by baseload operations and 30% is available for on-demand grid support. In all cases, the analyses showed a benefit-to-cost ratio greater than unity implying a positive net present value for all configurations. However, the traditional CHP showed the most economic benefit. These results are sensitive to several factors, many of which are not fully known and may vary over time. Thus site owners must be convinced that taking up the increased costs and risks from flexible CHP would be worth implementing. As the grid in California and across the country transition to incorporate larger renewable energy generation, flexible CHP can provide much needed operating reserves and dispatchability. Alternative fuel options, such as hydrogen blending and biofuels, may also lower carbon intensities of CHP. Flexible CHP should be examined in the evolving market to understand innovative business models, changes market rules and services, and new technologies.

20 FOSSIL-FUELED POWER PLANTS↗

C{sub 2}N{sub 2} Vertical Profile in Titan’s Stratosphere

In this paper, we present the first measurements of the vertical distribution of cyanogen (C{sub 2}N{sub 2}) in Titan’s lower atmosphere at different latitudes and seasons, using Cassini’s Composite Infrared Spectrometer far-infrared data. We also study the vertical distribution of three other minor species detected in our data: methylacetylene (C{sub 3}H{sub 4}), diacetylene (C{sub 4}H{sub 2}), and H{sub 2}O, in order to compare them to C{sub 2}N{sub 2}, but also to get an overview of their seasonal and meridional variations in Titan’s lower stratosphere from 85 km to 225 km. We measured an average volume mixing ratio of C{sub 2}N{sub 2} of 6.2±0.8×10{sup −11} at 125 km at the equator, but poles exhibit a strong enrichment in C{sub 2}N{sub 2} (up to a factor 100 compared to the equator), greater than what was measured for C{sub 3}H{sub 4} or C{sub 4}H{sub 2}. Measuring C{sub 2}N{sub 2} profiles provides constraints on the processes controlling its distribution, such as bombardment by Galactic Cosmic Rays which seem to have a smaller influence on C{sub 2}N{sub 2} than predicted by photochemical models.

79 ASTRONOMY AND ASTROPHYSICS↗

Mesoporous metal titanates as multifunctional catalysts

The present disclosure relates to mesoporous metal titanate materials composition. Specifically, the present disclosure relates to a mesoporous metal titanate material composition that is active for multiple reactions, including aromatic alkylation, alkene coupling, alkene cyclization, alkyne oxidation, alcohol dehydrogenation reactions.

Suib, Steven L.↗

Structural Explanation of the Dielectric Enhancement of Barium Titanate Nanoparticles Grown under Hydrothermal Conditions

Abstract When synthesized under certain conditions, barium titanate (BaTiO 3 , BTO) nanoparticles are found to have the non‐thermodynamic cubic structure at room temperature. These particles also have a several‐fold enhanced dielectric constant, sometimes exceeding 6000, and are widely used in thin‐layer capacitors. A hydrothermal approach is used to synthesize BTO nanocrystals, which are characterized by a range of methods, including X‐ray Rietveld refinement and the Williamson–Hall approach, revealing the presence of significant inhomogeneous strain associated with the cubic phase. However, X‐ray pair distribution function measurements clearly show the local structure is lower symmetry than cubic. This apparent inconsistency is resolved by examining 3D Bragg coherent diffraction images of selected nanocrystals, which show the existence of ≈50 nm‐sized domains, which are interpreted as tetragonal twins, and yet cause the average crystalline structure to appear cubic. The ability of these twin boundaries to migrate under the influence of electric fields explains the dielectric anomaly for the nanocrystalline phase.

36 MATERIALS SCIENCE↗

Quenching-Induced Defects Liberate the Latent Reversible Capacity of Lithium Titanate Anode

Interest in defect engineering for lithium-ion battery (LIB) materials is sparked by its ability to tailor electrical conductivity and introduce extra active sites for electrochemical reactions. However, harvesting excessive intrinsic defects in the bulk of the electrodes rather than near their surface remains a long-standing challenge. Here, a versatile strategy of quenching is demonstrated, which is exercised in lithium titanate (Li 4 Ti 5 O 12 , LTO), a renowned anode for LIBs, to achieve off-stoichiometry in the interior region. In situ synchrotron analysis and atomic-resolution microscopy reveal the enriched oxygen vacancies and cation redistribution after ice-water quenching, which can facilitate the native unextractable Li ions to participate in reversible cycling. Further, the fabricated LTO anode delivers a sustained capacity of 202 mAh g -1 in the 1.0–2.5 V range with excellent rate capability and overcomes the poor cycling stability seen in conventional defective electrodes. The feasibility of tuning the degree of structural defectiveness via quenching agents is also proven, which can open up an intriguing avenue of research to harness the intrinsic defects for improving the energy density of rechargeable batteries.

25 ENERGY STORAGE↗

Generalized synthesis of high surface area mesoporous metal titanates as efficient heterogeneous catalysts

A novel metal dissolution coupled with reverse micelle formation approach is used as a generalized synthesis method for a series of high surface area metal titanates where the metals used are Bi, Mg, V, Mn, Fe, Co, Ni, Cu, Zn, Mo, W, and Ce. This study reports the highest surface areas published so far. The homogeneous distributions of the metals and titanium are observed in SEM-EDX and TEM mapping. The synthesized materials were comprehensively characterized using PXRD, Raman, nitrogen adsorption isotherms, SEM; EDX, TEM, TEM mapping, TGA, and XPS. The green catalytic oxidation of aniline to nitrosobenzene occurs within 30 min at room temperature when mesoporous W/Ti binary metal oxide is used as the catalyst. The radical mediated catalytic reaction gives excellent yields and the catalyst is reusable up to 4 reaction cycles without losing significant activity.

36 MATERIALS SCIENCE↗

Thermal design analysis for SuperTruck II lithium-titanate battery pack

Here, this paper presents a systematic thermal management analysis for a new lithium-titanate-oxide battery pack to be installed in a SuperTruck II, Class 8 hybrid truck. The authors investigate the feasibility of mounting the battery pack inside the vehicle and air-cooling it with fans supplying conditioned air from the cabin. Moreover, the cells within each module are to be immersed in a heat-transfer fluid to improve temperature homogeneity. A multi-stage thermal analysis is performed to ensure adequate thermal regulation of the battery under the proposed design, considering installation and operational constraints. The authors perform thermal and electrical characterization tests on a single cell. Results inform the development of computational fluid dynamics models of the cells, modules, and pack. Module-level analysis shows that the cell temperatures can be maintained below their upper operational limit of 55 °C with module wall-to-air heat transfer coefficients between 10 and 20 Wm -2 K -1 . Pack-level analysis of distinct configurations determines effective airflow paths for adequate heat transfer and delivers a final battery pack design that achieves sufficient cooling and temperature uniformity. A reduced-order electrothermal model is developed to rapidly predict the transient battery performance and to develop a temperature control strategy.

25 ENERGY STORAGE↗

Imaging the Phase Transformation in Single Particles of Lithium Titanate Anode for Lithium-ion Batteries

Lithium uptake and release in lithium titanate (LTO) anode materials during a discharge and charge cycle is one of the fundamental processes of a Lithium-ion battery (LIB), still not fully understood at the microscopic level.During discharge cycle, LTO undergoes a phase transformation between Li 4 Ti 5 O 12 and Li 7 Ti 5 O 12 states within a cubic crystal lattice. To reveal the details of the microscopic mechanism,it is necessary to track the sequence of phase transformation sat different discharge/charge states under operating conditions.Here we use in-situ Bragg Coherent Diffraction Imaging (BCDI) and in-situ X-ray diffraction (XRD) experiments to examine the lithium insertion-induced materials phase transformation within a single LTO particle anda bulk battery analogue,respectively. BCDI analysis from (111) Bragg peak, shows the two-phase transformation manifesting as a distinct image phase modulation within a single LTO nanoparticle occurring in the middle of the discharge region then subsiding towards the end of the discharge cycle. We observe the biggest phase variation at the two-phase stage,indicating the formation of phase domains of 200 nm in size during the discharge process. Additionally, we also observe a lattice contraction of >0.2% in a single LTO nanoparticle at the (400) Bragg peak measurement, larger than that in the corresponding bulk material. Our observation of this phase transformation at a single particle level has implications for the understanding of the microscopic/mesoscale picture of the phase transformation in anode and cathode LIBs materials.

25 ENERGY STORAGE↗

Techno-economic and life cycle analyses of the synthesis of a platinum–strontium titanate catalyst

The heterogeneous platinum/strontium titanate (Pt/SrTiO 3 or Pt/STO) catalyst has garnered significant attention as a promising candidate for the hydrogenolysis of polyolefins to hydrocarbon oils. This study evaluates the cost and environmental impacts of a newly developed scalable Pt/STO catalyst production, which includes the synthesis of the STO support and the deposition of Pt onto the support. This two-step synthesis plays a significant role in assessing the commercial feasibility of the catalyst, while energy consumption during the process plays an important role in its environmental impacts. The CatCost and the Research and Development Greenhouse Gases, Regulated Emissions, and Energy use in Technologies (R&D GREET) models were used, respectively, to perform techno-economic analysis (TEA) and life cycle analysis (LCA) of the newly developed catalyst. The TEA showed that the raw materials, accounting for approximately 76% of the total operation cost, has a profound effect on the estimated catalyst cost, mainly due to the platinum precursor. The LCA findings indicated that the catalyst production generates greenhouse gas (GHG) emissions of 66 kg CO 2 e per kg, primarily due to the use of solvents and electricity in the process. The sensitivity analysis indicated that the total operating costs (OpEX), platinum precursor cost, and spent catalyst value (SCV) significantly impact the cost of the synthesized catalyst. Additionally, adopting solvent recovery strategies and using renewable electricity can reduce the GHG emissions of catalyst production to 29 kg CO 2 e per kg.

Heterogeneous Platinum/strontium titanate Catalyst↗

Physically and chemically smooth cesium-antimonide photocathodes on single crystal strontium titanate substrates

The performance of x-ray free electron lasers and ultrafast electron diffraction experiments is largely dependent on the brightness of electron sources from photoinjectors. Here, the maximum brightness from photoinjectors at a particular accelerating gradient is limited by the mean transverse energy (MTE) of electrons emitted from photocathodes. For high quantum efficiency (QE) cathodes like alkali-antimonide thin films, which are essential to mitigate the effects of non-linear photoemission on MTE, the smallest possible MTE and, hence, the highest possible brightness are limited by the nanoscale surface roughness and chemical inhomogeneity. In this work, we show that high QE Cs 3 Sb films grown on lattice-matched strontium titanate (STO) substrates have a factor of 4 smoother, chemically uniform surfaces compared to those traditionally grown on disordered Si surfaces. We perform simulations to calculate roughness induced MTE based on measured topographical and surface-potential variations on the Cs 3 Sb films grown on STO and show that these variations are small enough to have no consequential impact on the MTE and, hence, the brightness.

43 PARTICLE ACCELERATORS↗