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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 415 records · Page 23

Developing Ultrahigh-Resolution E3SM Land Model for GPU Systems

Designing and refactoring complex scientific code, such as the E3SM land model (ELM), for new computing architectures is challenging. This paper presents design strategies and technical approaches to develop a data-oriented, GPU-ready ELM model using compiler directives (OpenACC/OpenMP). We first analyze the datatypes and processes in the original ELM code. Then we present design considerations for ultrahigh-resolution ELM (uELM) development for massive GPU systems. These techniques include the global data-oriented simulation workflow, domain partition, code porting and data copy, memory reduction, parallel loop restructure and flattening, and race condition detection. We implemented the first version of uELM using OpenACC targeting the NVidia GPUs in the Summit supercomputer at Oak Ridge National Laboratory. During the implementation, we developed a software tool (named SPEL) to facilitate code generation, verification, and performance tuning using these techniques. The first uELM implementation for Nvidia GPUs on Summit delivered promising results: 1) over 98% of the ELM code was automatically generated and tuned by scripts. Most ELM modules had better computational performances than the original ELM code for CPUs. The GPU-ready uELM is more scalable than the CPU code on fully-loaded Summit nodes. Example profiling results from several modules are also presented to illustrate the performance improvements and race condition detection. The lessons learned and toolkit developed in the study are also suitable for further uELM deployment using OpenMP on the first US exascale computer, Frontier, equipped with AMD CPUs and GPUs.

Schwartz, Peter↗

Data Acquisition System of Nobeyama MKID Camera

We are developing a superconducting camera based on microwave kinetic inductance detectors (MKIDs) to observe 100-GHz continuum with the Nobeyama 45-m telescope. A data acquisition (DAQ) system for the camera has been designed to operate the MKIDs with the telescope. This system is required to connect the telescope control system (COSMOS) to the readout system of the MKIDs (MKID DAQ) which employs the frequency-sweeping probe scheme. The DAQ system is also required to record the reference signal of the beam switching for the demodulation by the analysis pipeline in order to suppress the sky fluctuation. The system has to be able to merge and save all data acquired both by the camera and by the telescope, including the cryostat temperature and pressure and the telescope pointing. A collection of software which implements these functions and works as a TCP/IP server on a workstation was developed. The server accepts commands and observation scripts from COSMOS and then issues commands to MKID DAQ to configure and start data acquisition. We made a commissioning of the MKID camera on the Nobeyama 45-m telescope and obtained successful scan signals of the atmosphere and of the Moon.

42 ENGINEERING↗

chatHPC: Empowering HPC users with large language models

The ever-growing number of pre-trained large language models (LLMs) across scientific domains presents a challenge for application developers. While these models offer vast potential, fine-tuning them with custom data, aligning them for specific tasks, and evaluating their performance remain crucial steps for effective utilization. However, applying these techniques to models with tens of billions of parameters can take days or even weeks on modern workstations, making the cumulative cost of model comparison and evaluation a significant barrier to LLM-based application development. To address this challenge, we introduce an end-to-end pipeline specifically designed for building conversational and programmable AI agents on high performance computing (HPC) platforms. Our comprehensive pipeline encompasses: model pre-training, fine-tuning, web and API service deployment, along with crucial evaluations for lexical coherence, semantic accuracy, hallucination detection, and privacy considerations. Here, we demonstrate our pipeline through the development of chatHPC, a chatbot for HPC question answering and script generation. Leveraging our scalable pipeline, we achieve end-to-end LLM alignment in under an hour on the Frontier supercomputer. We propose a novel self-improved, self-instruction method for instruction set generation, investigate scaling and fine-tuning strategies, and conduct a systematic evaluation of model performance. The established practices within chatHPC will serve as a valuable guidance for future LLM-based application development on HPC platforms.

97 MATHEMATICS AND COMPUTING↗

Determination of Material Constitutive Laws for Inconel 718 Superalloy Under Different Strain Rates and Working Temperatures

In this paper, a special procedure for the prediction of parameters of the Johnson–Cook constitutive material models is proposed based on the experimental data and specially developed MATLAB scripts which allow advanced modeling of complex 3D response surfaces. Experimental investigations concern two various strain rates of 10{sup −3} and 10{sup 1} 1/s and the testing temperature ranging from the ambient up to 700 °C. As a result, a set of mathematical equations which fit the experimental data is determined. The applicability of the experimentally derived constitutive models to the FEM modeling of real machining processes of Inconel 718 alloy is verified.

36 MATERIALS SCIENCE↗

Thermal Treatment, Sliding Wear and Saline Corrosion of Al In Situ Reinforced with Mg{sub 2}Si and Ex Situ Reinforced with TiC Particles

The main objective of this work is to produce a composite consisting of (a) a cast heat-treatable Al-Mg-Si alloy with high contents of Mg for corrosion resistance and Si to offset the Mg-due poor castability (in situ hypoeutectic Mg{sub 2}Si/Al composite) and (b) TiC particles at high enough volume fractions (≤ 15%), in order to achieve a satisfactory combination of wear and corrosion performance. TiCp/Al-7Mg-5Si (wt.%) composites were produced by flux-assisted casting followed by solution and aging heat treatment. Solution treatment led to a relatively uniform dispersion and shape rounding of Mg{sub 2}Si precipitates and Si particles. TiC particle addition resulted in refinement of primary Al, modification of the Mg{sub 2}Si Chinese script morphology and refinement/spheroidization of primary Mg{sub 2}Si. Heat treatment combined with TiC addition notably improved the sliding wear resistance of Al-7Mg-5Si. A wear mechanism has been proposed. The TiC/Al interfaces remained intact of corrosion during potentiodynamic polarization of the heat-treated materials in 3.5 wt.% NaCl. Different main forms of localized corrosion in 3.5 wt.% NaCl were identified for each TiC content (0, 5, 15 vol.%), depending on specific degradation favoring microstructural features (topology/size/interface wetting) at each composition.

36 MATERIALS SCIENCE↗

Investigation of the Tribological Properties of AlxSi-1.2Fe(Mn) (x = 5-13 wt.%) Alloys

The effect of Fe-impurity and Mn modification on the sliding wear behavior of Al-xSi-1.2Fe(Mn) (x = 5-13 wt.%) alloys was investigated in dry sliding against AISI 52100 steel. According to the results, in the Si range of 5-9 wt.%, Fe-impurity promotes the formation of finely distributed β-Al{sub 5}FeSi intermetallics in the matrix increasing its hardness and potential to support the tribolayer leading to the improved wear characteristics. The presence of Fe in the composition of Al-(9-13)Si alloys, however, leads to the formation of primary β-platelets that their sizes and volume fractions increase with Si concentration. The formation of primary compounds increases the hardness, but makes the alloys less ductile and more vulnerable to microcracking and wear. Manganese modification converts the β-Fe platelets to the α-Al{sub 15}(Fe,Mn){sub 3}Si{sub 2} compounds with different morphologies. The substitution of fine β-platelets by α-Chinese scripts in Al-(5-9)Si-1.2FeMn alloys reduces the wear resistance, but the formation of primary α-compounds with star-like or polyhedral morphologies in Al-(9-13)Si-1.2FeMn alloys improves their wear characteristics. Moreover, it was found that the formation of Fe(Mn)-rich compounds affects the friction coefficient which is likely due to the fracture of particles in the subsurface region, their interaction with contacting surfaces, and their effect on the stability of the tribolayer.

36 MATERIALS SCIENCE↗

Effect of Tempering and Rolling on Fatigue Crack Growth Behavior of Modified 9Cr-1Mo Steel

In the present work, fatigue crack growth (FCG) behavior of modified 9Cr-1Mo steel has been investigated near fatigue threshold and Paris regime at room temperature (RT) and 650 °C. The modified 9Cr-1Mo steel was subjected to normalizing at 1050 °C followed by tempering (650-750 °C) and warm rolling at 550 °C followed by tempering in order to improve its precipitation state and refine microstructure. The microstructural parameters such as grain size, block size, lath width and precipitate size were examined and correlated with FCG and tensile properties of investigated samples. The results showed that decreasing tempering temperature significantly reduces the fatigue threshold at RT while increases the yield strength at elevated temperature (i.e., 650 °C). Increase in fatigue threshold is found to increase with the increase in block size, whereas high density of fine precipitates contributed the high temperature strength. The FCG rate in Paris regime was less affected by heat treatment and rolling process at RT. However, rolled sample tested at 650 °C shows a decrease in FCG rate as compared to heat-treated samples. In terms of higher FCG resistance and yield strength, warm rolling followed by tempering at low temperature (i.e., 700 °C) can be considered optimum. For the numerical simulation of FCG behavior, extended finite element method (XFEM) along with Paris law has been implemented in ABAQUS using python script. The simulated FCG behavior is found in good agreement with the experimental results.

36 MATERIALS SCIENCE↗

Effects of Vanadium on Modification of Iron-Rich Intermetallics and Mechanical Properties in A356 Cast Alloys with 1.5 wt.% Fe

Formation of Fe-rich intermetallics and mechanical properties of vanadium-modified A356 cast alloys with 1.5 wt.% Fe were investigated using image analysis, scanning electron microscopy, differential scanning calorimetry, and a tensile test. The results showed that V content has no apparent influence on α-Al grain size in A356 alloys with high Fe content. Also, 0.8 wt.% V is beneficial for improving mechanical properties in A356 cast alloys with high Fe content. Specifically, these results can be attributed to the formation of Chinese script or block α-Fe phases, refined needle-like β-Fe (Al{sub 5}FeSi), and decreased porosities. An excessive amount of V deteriorates mechanical properties of alloys because it leads to VSi{sub 2} formation, large sized iron-rich intermetallics, and increased porosities.

36 MATERIALS SCIENCE↗

Microstructural and Mechanical Characterization of Directionally Solidified Conventional and Nb-Modified Mar-M247 Superalloy

This study analyzes the effects of replacing Ta by Nb (at.% basis) in the phase transformation temperatures, Scheil solidification behavior, and microstructural mechanical features of a Nb-modified as well as conventional Mar-M247 superalloys. Both alloys were directionally solidified at a withdrawal rate of 18 cm/h under a thermal gradient of about 80 °C/cm. DSC results were compared to thermodynamic simulations of phase transformation temperatures and showed a good correlation. The replacement of Ta by Nb has not altered the solidification path of Mar-M247, keeping the sequence L → L + γ → L + γ + MC → L + γ + MC + γ/γ′ eutectic. Due to the segregation of Hf and Zr to the very last liquid to solidify, a low melting point γ/Ni{sub 5}(Hf,Zr) constituent was observed. The as-solidified microstructures of both Mar-M247(Nb) and Mar-M247 were constituted of columnar dendrites of gamma matrix (γ) phase with cuboidal gamma-prime (γ′) precipitates. In addition, γ/γ′-eutectic was observed in the interdendritic region along with MC carbides in blocky, script (blocky dendritic), needle-like and fine nodular morphologies. Both alloys contained about 1.5 vol.% of MC carbides. The MC carbides in Mar-M247(Nb) and Mar-M247 are, respectively, Nb-rich and Ta-rich, with only a limited amount of Hf being detected in the MC phase. The yield stress of Nb-modified Mar-M247 showed higher values up to 750 °C. For higher temperatures, above 800 °C, a conventional Mar-M247 presented a higher value of yield stress.

36 MATERIALS SCIENCE↗

An Investigation on Microstructure Evolution, Mechanical Properties, and Strain Aging of Mg-1.8Zn-0.7Si-0.4Ca Biomedical Alloy Processed by Equal Channel Angular Pressing

The influence of equal channel angular pressing (ECAP) on microstructure and mechanical behavior, as well as, strain aging during ECAP and post-ECAP of Mg-1.8Zn-0.7Si-0.4Ca biomedical alloy was examined. The alloy in solid solution heat-treated condition was processed by ECAP with route B{sub C} at 350 and 400 °C. The specimens ECAPed at 350 °C were aged at 125 and 150 °C for different times. The hardness and shear punch test results indicated that performing ECAP at 350 °C for 4 passes increases the hardness and shear strength of the alloy from 48 HV and 110 MPa to 71 HV and 188 MPa, respectively. It was revealed that the average grain size of the alloy decreases from 78 µm to about 3 µm after 4 passes of ECAP. Three precipitates of CaMgSi, Ca{sub 2}Mg{sub 6}Zn{sub 3}, and Mg{sub 2}Si were detected in the solid solution specimen. After 4 passes of ECAP at 350 °C, Ca{sub 2}Mg{sub 6}Zn{sub 3} was completely dissolved and the morphology of Mg{sub 2}Si changed from Chinese script to fiber-shaped particles. Dynamic strain aging occurred at high-temperature ECAP, and the specimens were overaged during post-ECAP aging. Small MgZn particles were detected in the overaged sample.

36 MATERIALS SCIENCE↗

A Comparative Study on Microstructure, Mechanical and Tribological Properties of A4, AE41, AS41 and AJ41 Magnesium Alloys

Microstructure, tensile and wear properties of as-cast A4 (Mg-4Al), AE41 (Mg-4Al-0.5Ce-0.5La), AS41 (Mg-4Al-1Si) and AJ41 (Mg-4Al-1Sr) alloys were investigated, and the results were compared with each other in this study. Microstructures were investigated by XRD, optical and scanning electron microscopes. Tensile tests were conducted at both room and elevated temperatures. Tribological properties were examined by pin-on-disk wear tests under different applied loads. Microstructure characterizations revealed that the volume fraction of second phases considerably increased by alloying additions of 1 wt.% Ce/La, Si and Sr. The microstructure of A4 alloy consisted of α-Mg grains and divorced β-Mg{sub 17}Al{sub 12} phases. After individual alloying additions of 1 wt.% Ce/La, Si and Sr, the secondary phases were primarily replaced by needle-shaped and massive blocky-shaped Al{sub 11}(Ce,La){sub 3} phases in AE41 alloy, Chinese-script-type Mg{sub 2}Si phases in AS41 alloy and divorced globular-like and massive blocky-shaped Al{sub 4}Sr and (Mg,Al){sub 17}Sr{sub 2} phases in AJ41 alloy. The tensile tests showed that at both room and elevated temperatures alloying additions of 1 wt.% Ce/La, Si and Sr resulted in an increase in the strength but a decrease in the ductility. Among the studied alloys, AS41 alloy exhibited the best strength. Wear test results showed that AE41 and AJ41 alloys similarly exhibited the best wear resistance owing to the presence of hard and dense intermetallics. Abrasion was the main wear mechanism under low applied loads while delamination, adhesion and oxidation mechanisms were majorly observed under high applied loads.

36 MATERIALS SCIENCE↗

CALPHAD Uncertainty Quantification and TDBX

CALPHAD uncertainty quantification (UQ) is the foundation of materials design with quantified confidence. We report a framework and software packages to enable CALPHAD UQ assessment and calculation using commercial CALPHAD software (Thermo-Calc). This Bayesian inference framework is coupled with a Markov chain Monte Carlo algorithm to establish uncertainty traces with a given thermodynamic database file (TDB) and corresponding experimental data points. This general framework is demonstrated with the Ni–Cr binary system. The algorithm is firstly validated on synthetic data with known ground truth. Then it is applied to real experimental data to generate posterior traces. We develop a file format named TDBX, which provides a single source of truth by combining the original TDB content and the traces for each assessed Gibbs energy parameter. CALPHAD UQ calculations are performed based on the TDBX file, from which uncertainties for phase boundaries, enthalpy curves, and solidification range are collected as examples of basic design parameters. This TDBX file with corresponding scripts are made open-source. Finally, the combination of CALPHAD UQ assessments and calculations connected by TDBX supports uncertainty-assisted modeling, enabling the integrated application of modern design with uncertainty methodologies to computational materials design.

36 MATERIALS SCIENCE↗

Rapid determination of supercritical CO 2 and brine relative permeability using an unsteady-state flow method

In this study, relative permeability of supercritical CO 2 (scCO 2 ) and brine was determined in reactive and non-reactive rock cores using a combination of unsteady-state methodology and computed tomography. Experiments were conducted using a medical grade CT scanner to determine saturation using a custom Python script. The saturation and differential pressure across the core were then used to derive four empirical constants to calculate relative permeability. This methodology increases temporal efficiency while reducing experimental complexity. Additionally, we show that the method can be used to determine scCO 2 relative permeability in a wide range of lithologies and flow rates, and with the ability to account for matrix dissolution during scCO 2 flooding.

54 ENVIRONMENTAL SCIENCES↗

Molten salt reactor neutronics and fuel cycle modeling and simulation with SCALE

Current interest in advanced nuclear energy and molten salt reactor (MSR) concepts has enhanced interest in building the tools necessary to analyze these systems. A Python script known as ChemTriton has been developed to simulate equilibrium MSR fuel cycle performance by modeling the changing isotopic composition of an irradiated fuel salt using SCALE for neutron transport and depletion calculations. Some capabilities in ChemTriton that have improved, include a generic geometry capable of modeling multi-zone and multi-fluid systems, enhanced time-dependent feed and separations, and a critical concentration search. Although more generally applicable, the capabilities developed to date are illustrated in this paper in three applied problems: (1) simulating the startup of a thorium-based MSR fuel cycle (a likely scenario requires the first of these MSRs to be started without available 233U); (2) determining the effect of the removal of different fission products on MSR operations; and (3) obtaining the equilibrium concentration of a mixed-oxide light-water reactor fuel in a two-stage fuel cycle with a sodium fast reactor. Moreover, the third problem is chosen to demonstrate versatility in an application to analyze the fuel cycle of a non-MSR system. During the first application, the initial fuel salt compositions fueled with different sources of fissile material are made feasible after (1) removing the associated nonfissile actinides after much of the initial fissile isotopes have burned and (2) optimizing the thorium concentration to maintain a critical configuration without significantly reducing breeding capability. In the second application, noble metal, volatile gas, and rare earth element fission products are shown to have a strong negative effect on criticality in a uranium-fueled thermal-spectrum MSR; their removal significantly increases core lifetime (by 30%) and fuel utilization. In the third application, the fuel of a mixed-oxide light-water reactor approaches an equilibrium composition after 20 depletion steps, demonstrating the potential for the longer time scales required to achieve equilibrium for solid-fueled systems over liquid fuel systems. This time to equilibrium can be reduced by starting with an initial fuel composition closer to that of the equilibrium fuel, reducing the need to handle time-dependent fuel compositions.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

Development of a Griffin model of the advanced test reactor

In the pursuit of a higher fidelity deterministic simulation capability of the Advanced Test Reactor, it is important to have a fast yet accurate deterministic neutronics model. Here, to achieve this, we employed an advanced two-step method. The first step involves generating homogenized cross sections using OpenMC, a cutting-edge Monte Carlo neutron transport code. OpenMC offers excellent modular capabilities, allowing for easy component integration and flexibility in incorporating new designs into the model. The second step involves deterministic transport calculations, which are performed using Griffin, a reactor physics application based on the Multiphysics Object-Oriented Simulation Environment (MOOSE). To ensure the accurate spatial resolution and assignment of material cross sections, a Cubit-generated mesh for the Advanced Test Reactor is utilized as an intermediate step between the OpenMC and Griffin models; Griffin utilizes the mesh for its finite element solution, while OpenMC material identifications are written to the mesh file to be used in Griffin material assignments. Additionally, a Python-based script converts the cross sections generated by OpenMC into the ISOXML format required by Griffin. Initial comparisons using the Griffin diffusion solver indicated good agreement between the neutron multiplication factors obtained from the standalone OpenMC model and the Griffin model, with differences of less than 10 pcm in the 2D geometry configuration; it was later determined that this agreement was likely due to compensating effect and was more likely on the order of –700 pcm relative to the OpenMC solution. However, in three-dimensional calculations, an unacceptably large error (almost 8,000 pcm) was found in the Griffin solution with the diffusion solver. Subsequent calculations using Griffin’s discrete ordinates solver demonstrated substantially improved agreement, within 116 pcm of the OpenMC solution used to generate the cross sections for Griffin. Building on this capability, future work will seek to perform more detailed validation calculations. The ultimate goal is to evaluate both transient and multiphysics simulations of the reactor.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗

Reproducible benchmark for the SNAP 8 experimental reactor at operating conditions

This work presents fully reproducible multiphysics benchmark models of the Systems for Nuclear Auxiliary Power (SNAP) 8 Experimental Reactor at operating conditions with coolant flow. Wet experiment (with coolant, at power) validation benchmarks are presented using both deterministic (Serpent-Griffin) and Monte-Carlo (OpenMC-Cardinal) multiphysics frameworks coupled with thermal-hydraulic solvers in MOOSE. Reactivity coefficient measurements including fuel temperature, isothermal temperature, and power coefficients show good agreement with experiments, with discrepancies within experimental uncertainty. Reactivity worth experiments for coolant, samarium, and xenon poisoning are reproduced with differences under 200 pcm. Comparison between Serpent-Griffin and OpenMC-Cardinal frameworks reveal multiphysics coupling introduces positive reactivity effects (100-200 pcm) compared to uniform temperature and density fields at nominal operating conditions. Comparison between Serpent-Griffin and reference Serpent solution shows that power distributions maintain consistent radial and axial peaking behavior. All models, assumptions, thermophysical and thermomechanical properties, and material definitions are thoroughly documented with cited references; model inputs and model generating scripts are stored in the snapReactors GitHub repository.

SNAP↗

astroABC : An Approximate Bayesian Computation Sequential Monte Carlo sampler for cosmological parameter estimation

Given the complexity of modern cosmological parameter inference where we arefaced with non-Gaussian data and noise, correlated systematics and multi-probecorrelated data sets, the Approximate Bayesian Computation (ABC) method is apromising alternative to traditional Markov Chain Monte Carlo approaches in thecase where the Likelihood is intractable or unknown. The ABC method is called"Likelihood free" as it avoids explicit evaluation of the Likelihood by using aforward model simulation of the data which can include systematics. Weintroduce astroABC, an open source ABC Sequential Monte Carlo (SMC) sampler forparameter estimation. A key challenge in astrophysics is the efficient use oflarge multi-probe datasets to constrain high dimensional, possibly correlatedparameter spaces. With this in mind astroABC allows for massive parallelizationusing MPI, a framework that handles spawning of jobs across multiple nodes. Akey new feature of astroABC is the ability to create MPI groups with differentcommunicators, one for the sampler and several others for the forward modelsimulation, which speeds up sampling time considerably. For smaller jobs thePython multiprocessing option is also available. Other key features include: aSequential Monte Carlo sampler, a method for iteratively adapting tolerancelevels, local covariance estimate using scikit-learn's KDTree, modules forspecifying optimal covariance matrix for a component-wise or multivariatenormal perturbation kernel, output and restart files are backed up everyiteration, user defined metric and simulation methods, a module for specifyingheterogeneous parameter priors including non-standard prior PDFs, a module forspecifying a constant, linear, log or exponential tolerance level,well-documented examples and sample scripts. This code is hosted online athttps://github.com/EliseJ/astroABC

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

Pollutant concentrations and emission rates from natural gas cooking burners without and with range hood exhaust in nine California homes

Combustion pollutant concentrations were measured during the scripted operation of natural gas cooking burners in nine homes. Boiling and simmering activities were conducted on the stovetop and in the oven with and without range hood exhaust ventilation or air mixing via a forced air system. Time-resolved concentrations of carbon dioxide (CO 2 ), nitric oxide (NO), nitrogen oxides (NO x ), nitrogen dioxide (NO 2 ), particles with diameters of 6 nm or larger (PN), carbon monoxide (CO), and fine particulate matter (PM 2.5 ) were measured in the kitchen and bedroom area of each home. Four of the nine homes had kitchen 1 h NO 2 exceed the national ambient air quality standard (100 ppb). In all homes, the highest 1 h integrated PN exceeded 2 × 10 5 cm -3 -h, and the highest 4 h PN exceeded 3 × 10 5 cm -3 -hr in the kitchen. Range hood performance varied widely, but one with a large capture volume and a measured flow of 108 L/s reduced concentrations 80–95%. Increased awareness of the need to ventilate when cooking, along with building standards for minimum range hood flow rates and volume, could substantially reduce exposures to NO 2 and ultrafine particles in homes.

03 NATURAL GAS↗