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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 757 records · Page 42
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Bayesian experimental design and parameter estimation for ultrafast spin dynamics

Abstract Advanced experimental measurements are crucial for driving theoretical developments and unveiling novel phenomena in condensed matter and materials physics, which often suffer from the scarcity of large-scale facility resources, such as x-ray or neutron scattering centers. To address these limitations, we introduce a methodology that leverages the Bayesian optimal experimental design paradigm to efficiently uncover key quantum spin fluctuation parameters from x-ray photon fluctuation spectroscopy (XPFS) data. Our method is compatible with existing theoretical simulation pipelines and can also be used in combination with fast machine learning surrogate models in the event that real-time simulations are unfeasible. Our numerical benchmarks demonstrate the superior performance in predicting model parameters and in delivering more informative measurements within limited experimental time. Our method can be adapted to many different types of experiments beyond XPFS and spin fluctuation studies, facilitating more efficient data collection and accelerating scientific discoveries.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2026

The ballad of LLM agents: philosophical reasoning for chemistry

Large language models (LLMs) show remarkable potential for scientific reasoning but often produce unreliable or scientifically unactionable outputs when faced with multi-step logic, domain grounding, and interpretability challenges, especially in complex fields like chemistry and materials science. Here, we introduce a framework of philosophical reasoning agents, inspired by canonical thinkers such as Socrates, Descartes, Kant, and Hume, to guide LLM behavior via structured prompt engineering. These agents embody distinct reasoning paradigms (dialectical inquiry, deductive logic, rule-based judgment, and empirical validation) and are evaluated across multiple chemistry subdomains, physical, analytical, general, inorganic, and organic chemistry, using the ChemBench benchmark. Our agentic prompting approach yields substantial accuracy gains on open-ended numerical chemistry questions, with gains of +11.5 percentage points for GPT-4o with Hume, +4.5 percentage points for GPT-5 with Kant, and +21.8 percentage points for GPT-5.1 with Socrates at the strict 1% error threshold, relative to the corresponding base models. Beyond accuracy, we observe benchmark-level model–agent performance patterns, suggesting that different prompting styles interact differently with each base model. These findings demonstrate that embedding philosophy-of-science principles into multi-agent frameworks can improve and produce interpretable, adaptive, and domain-aligned scientific LLMs.

Harb, Hassan [Argonne National Laboratory (ANL), A↗
DOE OSTI2025

Desmearing small-angle scattering data by central moment expansions of instrument resolution

This study introduces an enhanced numerical technique tailored specifically for refining 1D small-angle scattering (SAS) intensity profiles affected by smearing. Our primary objective is to address the resolution blurring commonly encountered in SAS data, particularly in systems with clearly defined correlation peaks whose spread aligns with the width of the resolution function at corresponding Q positions. Unlike previous approaches that expanded the SAS intensity using central moment expansion, the new method focuses on expanding the resolution function itself, thus eliminating artificial oscillations observed in smeared spectra due to limitations inherent in our earlier algorithm. This method is straightforward to implement, computationally efficient and consistently performs well in numerical benchmarking. To illustrate its effectiveness, we present a case study of a lamellar phase characterized by distinct peaks in its small-angle neutron scattering intensities.

central moment expansions↗
DOE OSTI2020

A fixed-target platform for serial femtosecond crystallography in a hydrated environment

For serial femtosecond crystallography at X-ray free-electron lasers, which entails collection of single-pulse diffraction patterns from a constantly refreshed supply of microcrystalline sample, delivery of the sample into the X-ray beam path while maintaining low background remains a technical challenge for some experiments, especially where this methodology is applied to relatively low-ordered samples or those difficult to purify and crystallize in large quantities. This work demonstrates a scheme to encapsulate biological samples using polymer thin films and graphene to maintain sample hydration in vacuum conditions. The encapsulated sample is delivered into the X-ray beam on fixed targets for rapid scanning using the Roadrunner fixed-target system towards a long-term goal of low-background measurements on weakly diffracting samples. As a proof of principle, we used microcrystals of the 24 kDa rapid encystment protein (REP24) to provide a benchmark for polymer/graphene sandwich performance. The REP24 microcrystal unit cell obtained from our sandwiched in-vacuum sample was consistent with previously established unit-cell parameters and with those measured by us without encapsulation in humidified helium, indicating that the platform is robust against evaporative losses. While significant scattering from water was observed because of the sample-deposition method, the polymer/graphene sandwich itself was shown to contribute minimally to background scattering.

36 MATERIALS SCIENCE↗
DOE OSTI2014

Poster — Thur Eve — 36: Implementation of constant dose rate and gantry speed arc therapy(CDR-CAS-IMAT) for thoracic esophageal carcinoma on Varian 23EX

Objective: The purpose of this study is to propose an alternative planning approach for VMAT using constant dose rate and gantry speed arc therapy(CDR-CAS-IMAT) implementation on conventional Linac Varian 23EX and used IMRT as a benchmark to evaluate the performance. Methods and materials: Eighteen patients with thoracic esophageal carcinoma who were previously treated with IMRT on Varian 23EX were retrospectively planned for CDR-CAS-IMAT plans. Dose prescription was set to 60 Gy to PTVs in 30 fractions. The planning objectives for PTVs and OAR were corresponding with the IMRT plans. Dose to the PTVs and OAR were compared to IMRT with respect to plan quality, MU, treatment time and delivery accuracy. Results: CDR-CAS-IMAT plans led to equivalent or superior plan quality as compared to IMRT, PTV's CI relative increased 16.2%, while small deviations were observed on minimum dose for PTV. Volumes in the cord receiving 40Gy were increased from 3.6% with IMRT to 7.0%. Treatment times were reduced significantly with CDR-CAS-IMAT(mean 85.7s vs. 232.1s, p < .05), however, MU increased by a factor of 1.3 and lung V10/5/3.5/aver were relative increase 6.7%,12%,17.9%,4.2%, respectively. And increased the E-P low dose area volume decreased the hight dose area. There were no significant difference in Delta4 measurements results between both planning techniques. Conclusion: CDR-CAS-IMAT plans can be implemented smoothly and quickly into a busy cancer center, which improved PTV CI and reduces treatment time but increased the MU and low dose irradiated area. An evaluation of weight loss must be performed during treatment for CDR-CAS-IMAT patients.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2017

Application Crash Consistency and Performance with CCFS

Recent research has shown that applications often incorrectly implement crash consistency. In this paper, we present the Crash-Consistent File System (ccfs), a file system that improves the correctness of application-level crash consistency protocols while maintaining high performance. A key idea in ccfs is the abstraction of a stream. Within a stream, updates are committed in program order, improving correctness; across streams, there are no ordering restrictions, enabling scheduling flexibility and high performance. We empirically demonstrate that applications running atop ccfs achieve high levels of crash consistency. Further, we show that ccfs performance under standard file-system benchmarks is excellent, in the worst case on par with the highest performing modes of Linux ext4, and in some cases notably better. Finally, overall, we demonstrate that both application correctness and high performance can be realized in a modern file system.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2024

Coarse Mesh Finite Difference Acceleration for Pebble Tracking Transport in Griffin

We implemented a coarse mesh finite difference (CMFD) for accelerating transport calculations with PTT (pebble tracking transport) in the Griffin code. More specifically, extensions for transport update with the consideration of scattering operator and CMFD projection were implemented for PTT. The implementation was verified with a simplified PBR (pebble bed reactor) benchmark problem and significant performance improvements in CPU time was observed.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2015

HPC Analytics Support. Requirements for Uncertainty Quantification Benchmarks

This report outlines techniques for extending benchmark generation products so they support uncertainty quantification by benchmarked systems. We describe how uncertainty quantification requirements can be presented to candidate analytical tools supporting SPARQL. We describe benchmark data sets for evaluating uncertainty quantification, as well as an approach for using our benchmark generator to produce data sets for generating benchmark data sets.

benchmark↗
DOE OSTI2017

Large Pilot-Scale Carbon Dioxide (CO2) Capture Project Using Aminosilicone Solvent.Final Scientific/Technical Report

GE Global Research has developed, over the last 8 years, a platform of cost effective CO2 capture technologies based on a non-aqueous aminosilicone solvent (GAP-1m). As demonstrated in previous funded DOE projects (DE-FE0007502 and DEFE0013755), the GAP-1m solvent has increased CO2 working capacity, lower volatility and corrosivity than the benchmark aqueous amine technology. Performance of the GAP-1m solvent was recently demonstrated in a 0.5 MWe pilot at National Carbon Capture Center, AL with real flue gas for over 500 hours of operation using a Steam Stripper Column (SSC). The pilot-scale PSTU engineering data were used to (i) update the techno-economic analysis, and EH&S assessment, (ii) perform technology gap analysis, and (iii) conduct the solvent manufacturability and scale-up study.

01 COAL, LIGNITE, AND PEAT↗
DOE OSTI2018

Video Compression Routines Final Report CRADA No. TSB-1183-95

The purpose of this CRADA was to establish a framework for LLNL and NOVA Management, Inc. to Cooperatively develop video compression routines to be used to condense maintenance documentation provided on computers issued to Army mechanics to help them diagnose and repair equipment faults. In the past, paper technical manuals were the only means of communicating fault isolation, diagnostics and repair action information to maintenance personnel. The need for this information was at the weapon system itself as well as at the maintenance depot. This project addressed the need for means of efficient storage and retrieval of video (bandwidth issue) by maintenance personnel as they moved through the diagnostic procedures. Several research and development projects have employed interactive stored video as a means of providing maintenance information to the soldier. The problem with this approach was the massive data storage requirement. The overall objective of the project was to develop fast decompression and playback routines for full motion, coIor video. A survey was done of existing standards and potential new routines and techniques for video compression and playback to determine which were suitable for use on the CTS. Playback speeds were preferred to beat 30 frames per second on the target architecture. Compression ratios were expected to store several minutes of synchronized video in 1 MB. Playback routines were Windows 3.1 compatible. Identification of any hardware upgrades associated with playback were made when necessary. A demonstration of existing LLNL algorithms for still frame decompression which represented a current benchmark of data compression performance was completed. NOVA Management and LLNL used some of the compression technologies developed or currently being developed at LLNL to address the requirements of this SBIR. LLNL started by evaluating current compression technologies or combinations thereof to estimate the best compression ratio LLNL could achieve at this stage. LLNL ported some of our software from the SUN workstation environment to the PC or equivalent environment (e.g., MAC) so as to closely match the computer environment suggested by the Army. Finally, LLNL designed and outlined new algorithms to meet the desired video compression of CTS.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2018

2017 Algae Harmonization Study: Evaluating the Potential for Future Algal Biofuel Costs, Sustainability, and Resource Assessment from Harmonized Modeling

To present a more unified picture of the long-term future potential for algal biofuels and the goals that must be met to reach that potential, four algae modeling groups collaborated to harmonize respective models for resource assessment (Pacific Northwest National Laboratory), techno-economic analysis (National Renewable Energy Laboratory and Pacific Northwest National Laboratory), and life-cycle analysis (Argonne National Laboratory) of algal biomass production and conversion processes. In contrast to prior harmonization studies that this group has previously conducted, which focused on establishing benchmarks attributed to current performance at the time, the primary intent of the present harmonization study was to project these models to forward-looking targets that must be achieved to reduce fuel costs and greenhouse gas emission profiles to Bioenergy Technologies Office target levels, subject to specific location constraints imposed by resource assessment modeling and thus national-scale fuel output potential (i.e., billion gallons gasoline equivalent per year, or BGGE/yr). In all, while based on a number of aspirational goals not yet demonstrated but plausible to achieve over coming years, the harmonized outputs indicate promising potential for algal biofuels to make a significant contribution to the U.S. fuels market, based on substantial quantities of biomass (104-235 MM tons/yr) projected to be available at costs below 700/ton (generally below 500/ton for freshwater cultivation). While these costs are still significantly higher than terrestrial biomass cost targets, the propensity for capturing high fuel yields and/or high-value tailored coproducts from algal biomass is shown here to provide plausible paths to achieve future targets for cost and sustainability metrics at meaningful volumes.

09 BIOMASS FUELS↗
DOE OSTI2019

LANL ARM Benchmarking Efforts

Overview of LANL ARM benchmarking efforts; ASC application performance on current ARM systems; ARM future technologies investigations; and external collaborations.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2020

ECP Report: Update on Proxy Applications and Vendor Interactions

The ExaLearn miniGAN team (Ellis and Rajamanickam) have released miniGAN, a generative adversarial network(GAN) proxy application, through the ECP proxy application suite. miniGAN is the first machine learning proxy application in the suite (note: the ECP CANDLE project did previously release some benchmarks) and models the performance for training generator and discriminator networks. The GAN's generator and discriminator generate plausible 2D/3D maps and identify fake maps, respectively. miniGAN aims to be a proxy application for related applications in cosmology (CosmoFlow, ExaGAN) and wind energy (ExaWind). miniGAN has been developed so that optimized mathematical kernels (e.g., kernels provided by Kokkos Kernels) can be plugged into to the proxy application to explore potential performance improvements. miniGAN has been released as open source software and is available through the ECP proxy application website (https://proxyapps.exascaleproject.ordecp-proxy-appssuite/) and on GitHub (https://github.com/SandiaMLMiniApps/miniGAN). As part of this release, a generator is provided to generate a data set (series of images) that are inputs to the proxy application.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2021

Nuclear Data Assessment for Advanced Reactors

Advanced reactor concepts being developed throughout the industry are significantly different from light-water reactor (LWR) designs with respect to geometry, materials, and operating conditions, and consequently, with respect to their reactor physics behavior. Given the limited operating experience with non-LWRs, the accurate simulation of reactor physics and the quantification of associated uncertainties are important for ensuring that the nuclear design for advanced reactor concepts include appropriate margins. Nuclear data are a major source of input uncertainties in reactor physics analysis. As part of a project sponsored by the US Nuclear Regulatory Commission at Oak Ridge National Laboratory (ORNL), key nuclear data relevant to reactor safety analysis in selected advanced reactor technologies were identified, and their impacts on important key figures of merit were assessed based on (1) a review of available advanced reactor specifications, (2) analysis of previous studies performed at ORNL and other research institutions, and (3) sensitivity and uncertainty analyses performed for six selected benchmarks—three experimental and three computational—to quantify the impacts of the identified key nuclear data on several key metrics. This report summarizes the key nuclear data—nominal data and nuclear data uncertainties— considering the most important nuclear reactions in the fuel and in various materials for the moderator, coolant, and structure of the considered advanced reactors.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗
DOE OSTI2024

Validation of ENDF/B-VIII.1 Nuclear Data Files [Slides]

ENDF-6 formatted files were processed into A Compact ENDF (ACE) files using NJOY2016. Several validation tests were performed: (1) LANL Legacy Benchmark Suite (2) “Modern” Benchmark Suite (3) HEU Benchmark Suite (4) LEU Benchmark Suite (5) Mixed (U+Pu) Benchmark Suite (6) Pu Benchmark Suite (7) 233 U Benchmark Suite.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2024

Machine Learning meets Algebraic Combinatorics: A Suite of Benchmark Datasets to Accelerate AI for Mathematics Research

The use of benchmark datasets has become an important engine of progress in machine learning (ML) over the past 15 years. Recently there has been growing interest in utilizing machine learning to drive advances in research-level mathematics. However, off-the-shelf solutions often fail to deliver the types of insights required by mathematicians. This suggests the need for new ML methods specifically designed with mathematics in mind. The question then is: what benchmarks should the community use to evaluate these? On the one hand, toy problems such as learning the multiplicative structure of small finite groups have become popular in the mechanistic interpretability community whose perspective on explainability aligns well with the needs of mathematicians. While toy datasets are a useful benchmark for initial work, they lack the scale, complexity, and sophistication of many of the principal objects of study in modern mathematics. To address this, we introduce a new collection of benchmark datasets, Algebraic Combinatorics Benchmarks (ACBench), representing either classic or open problems in algebraic combinatorics, a subfield of mathematics that studies discrete structures arising from abstract algebra. After describing the datasets, we discuss the challenges involved in constructing “good” mathematics benchmarks, describe baseline model performance, and discuss some of the insights these datasets can provide that may be of interest even to those who are not interested in mathematics research itself.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2024

MOSCATO Development and Integration in Fiscal Year 2024

MOSCATO (Molten Salt Chemistry and Transport) is a multiphysics code that provides high-fidelity, coupled simulations of fluid flow, heat transfer, mass transfer, chemistry, electrochemical phenomena, and alloy evolution for molten salt equipment. In FY24, significant developments were made to the code package, enhancing its capabilities in many aspects. The improvements and advancements can be summarized as follows: 1. Implementation of tritium transport capabilities and validation with experimental data: To enable modeling of tritium and other fission gases within MSRs, we implemented gas transport within MOSCATO via inclusion of couple mass transport equations within the salt and structural alloys. Comparisons to experimental data from literature showed good agreement with respect to tritium release rates. 2. Preliminary implementation of two-phase flow models in MOSCATO: To model tritium and other gases above their solubility limits, we implemented preliminary two-phase flow models within MOSCATO to account for bubble transport. The first model adopted was the Level-Set approach, which can handle the high void fraction regime, but with a requirement for high mesh resolution thus high computational expense. In this report, we present a verification of the Level-Set method using a simple benchmark case. We also performed a demonstration of the code as applied to an experimental case involving cover gas flow through salt in an experimental vessel. The second model adopted was the Eulerian-Eulerian dispersed flow model, which is computationally cheaper but limited to low void fraction regimes, such as bubbly flow. Validation and verification have not yet been performed for the Eulerian-Eulerian approach, but a preliminary implementation was completed. 3. Validation with static corrosion experiments: Static corrosion experimental data for stainless steel coupons within molten salts was used to further validate the corrosion model in MOSCATO. To do so, we leveraged the existing models in MOSCATO and simulated the sample mass loss and mass gain phenomena. Several ion species, including Cr 2+ , Fe 2+ and H + , were simulated in salt using the PNP solver, while Cr 0 and Fe 0 were simulated with a diffusion solver in stainless steel. The mass loss of the samples was compared with experimental data, and good agreement was achieved. These combined activities served to further expand the capabilities of MOSCATO and make it more generally applicable to the full range of phenomena that can control chemistry and corrosion in molten salt reactors.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2021

Cross Section Generation Capability in Griffin

The Griffin code is a Multiphysics Object-Oriented Simulation Environment (MOOSE) based reactor multiphysics analysis application jointly developed by Idaho National Laboratory and Argonne National Laboratory. The code includes a variety of steady-state solvers for fixed-source, k-eigenvalue, adjoint, and subcritical multiplication, as well as transient solvers for point-kinetics, improved quasi-static, and spatial dynamics. The code reads multigroup cross sections in the ISOXML format generated from external deterministic or Monte Carlo cross section generation codes. The implementation of the cross section generation capability in Griffin was initiated last year by plugging in the cross section application programming interface (CSAPI) and reviewing the methodologies for treating particulate fuels. The focus this year was on improving the CSAPI integration and implementing advanced self-shielding methods for applications to advanced reactor problems with TRISO fuels. First, the process for cross section library generation was updated to accurately and rigorously produce isotopic cross section data. Second, the on-the-fly slowing down method for the resonance treatment was implemented in CSAPI to improve the accuracy of effective multigroup cross sections in the resonance energy range. Among various on-the-fly slowing down methods, the equivalent Dancoff factor cell method was employed. Third, the iterative local spatial self-shielding method was implemented under the calculation framework of the equivalent Dancoff factor cell method to accurately deal with the double heterogeneity effect of particulate fuel. The updated CSAPI with the advanced self-shielding methods, together with the cross section libraries generated based on the improved process, were tested for the very high temperature reactor (VHTR), high temperature test reactor (HTTR), and Empire benchmark problems with various resonance self-shielding conditions, indicating that the updated CSAPI in Griffin is able to produce multigroup cross sections accurately and efficiently. We also show that the methodology works well for pebble bed fuel from HTR-10, but the capability still needs to be fully integrated into CSAPI. In the future, further benchmark tests will be performed for various thermal reactor core problems, including particulate fuel-based pebble bed reactors.

22 - GENERAL STUDIES OF NUCLEAR REACTORS↗