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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 901 records · Page 50
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Is Physics in Crisis? The Mystery of the W Boson

The standard model of particle physics is the most successful theory describing the behavior of matter and energy in the subatomic realm. However, success doesn’t mean it is perfect, and a recent measurement of the mass of a particle called the W boson is puzzling, as it disagrees with theoretical predictions and earlier precise measurements. If this measurement and prediction are both correct, the standard model will have to be modified or replaced, potentially overturning half a century of accepted physics.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2022

Constraining the baryonic feedback with cosmic shear using the DES Year-3 small-scale measurements

ABSTRACT We use the small scales of the Dark Energy Survey (DES) Year-3 cosmic shear measurements, which are excluded from the DES Year-3 cosmological analysis, to constrain the baryonic feedback. To model the baryonic feedback, we adopt a baryonic correction model and use the numerical package baccoemu to accelerate the evaluation of the baryonic non-linear matter power spectrum. We design our analysis pipeline to focus on the constraints of the baryonic suppression effects, utilizing the implication given by a principal component analysis on the Fisher forecasts. Our constraint on the baryonic effects can then be used to better model and ameliorate the effects of baryons in producing cosmological constraints from the next-generation large-scale structure surveys. We detect the baryonic suppression on the cosmic shear measurements with a ∼2σ significance. The characteristic halo mass for which half of the gas is ejected by baryonic feedback is constrained to be $M_c \gt 10^{13.2} \, h^{-1} \, \mathrm{M}_{\odot }$ (95 per cent C.L.). The best-fitting baryonic suppression is $\sim 5{{\ \rm per\ cent}}$ at $k=1.0 \, {\rm Mpc}\ h^{-1}$ and $\sim 15{{\ \rm per\ cent}}$ at $k=5.0 \, {\rm Mpc} \ h^{-1}$. Our findings are robust with respect to the assumptions about the cosmological parameters, specifics of the baryonic model, and intrinsic alignments.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2023

Release of a High Temperature Engineering Test Reactor (HTTR) Steady-State Multiphysics Model to the Virtual Test Bed

The National Reactor Innovation Center (NRIC) accelerates the demonstration and deployment of advanced nuclear energy through inspiring stakeholders and the public, empowering innovators, and delivering successful outcomes. The Virtual Test Bed (VTB) supports this mission by providing an open-source repository of advanced test reactor models for industry, academia, and the public to utilize. During my time at Idaho National Laboratory (INL), I: • Verified the input files of the High Temperature Engineering Test Reactor • Generated computational results • Created user documentation for the HTTR • Uploaded a steady-state HTTR model to the Virtual Test Bed • Authored a conference publication on the model

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2022

Results of the first implementation of RF phase signature matching at LANSCE

The LINAC at the Los Alamos Neutron Science Center (LANSCE) has been utilizing the Delta-t method to match the RF cavities to the design acceleration parameters since its commissioning in 1972. The differences in time-of-flight between two subsequent Beam Position and Phase Monitors (BPPMs) are measured with both accelerated and drifting beams, depending on the whether the module is set to on or off. The algorithm optimizes the module amplitude and phase via iterative measurements if the initial phase is in the vicinity of the design value. With an upgrade to a faster readout system, a scan over the whole RF cavity phase range requires relatively less time than the classical optimization procedure. The Phase Scan Signature Matching (PSSM) method provides a time-efficient method that ensures the phase selection lands on the bunching side and empowers future analyses to build module-specific models. The PSSM also utilizes a direct model to determine the correct amplitude to sub-percent level instead of using linearized matrices. Furthermore, lacking a reliable energy measurement method in the LINAC, we measure the beam phases at two downstream locations to increase the precision of energy measurements. In this letter, we also discuss the sensitivities of PSSM, error propagation, and the implementation results for the 2019 and 2020 beam cycles.

47 OTHER INSTRUMENTATION↗
DOE OSTI2025

Critical impact of experimentally-driven strut level anisotropic material models in advanced stress analysis of additively manufactured lattice structures

The rapid acceleration in materials discovery may overshadow the importance of thoroughly understanding the mechanical performance of newly developed materials in demanding environments. The recent interest in combining parametric studies with machine learning techniques to explore how changes in specific processing parameters or model inputs affect the overall behavior of a material system can only be truly beneficial if the governing constitutive relations describing material behavior are accurately established. In this study, we demonstrate the critical impact of accurately representing strut-level anisotropic material behavior in advanced stress analysis of additively manufactured lattice structures (AMLS). We introduce a systematic experimental and modeling approach for developing strut-level anisotropic elastoplastic material models that account for the influence of microstructural features such as porosity, texture, and surface roughness on the development of local anisotropic mechanical properties, which vary with strut orientation relative to the build direction (BD). As a result the presented material model captures and relates the statistics of spatially varying struts’ microstructural features to the local stress distribution. Our findings suggest that incorporating strut-level anisotropic material behavior into unit cell analysis significantly influences the load distribution and evolution of local stresses within the structure. Therefore, accounting for this anisotropy is critical for developing an understanding of unit cell behavior and performance, including subsequent topology/component design optimization based on this analysis.

Sahoo, Subhadip [University of Arizona]↗
DOE OSTI2023

Cutting force estimation from machine learning and physics-inspired data-driven models utilizing accelerometer measurements

Monitoring cutting forces for process control may be challenging because force measurements typically require invasive instrumentation. To remedy this situation, two new methods were recently developed to estimate cutting forces in real time based on the use of on-machine accelerometer measurements. One method uses machine learning, while another uses a physics-inspired data-driven approach, to generate a model that estimates cutting forces from on-machine accelerations. The estimated forces from both approaches were compared against cutting force data collected during various milling operations on several machine tools. The results reveal the advantages and disadvantages of each model to estimate real-time cutting forces.

Vogl, Greg↗
DOE OSTI2023

Highly transferable atomistic machine-learning potentials from curated and compact datasets across the periodic table

Machine learning atomistic potentials trained using density functional theory (DFT) datasets allow for the modeling of complex material properties with near-DFT accuracy while imposing a fraction of its computational cost. The curation of the DFT datasets can be extensive in size and time-consuming to train and refine. In this study, we focus on addressing these barriers by developing minimalistic and flexible datasets for many elements in the periodic table regardless of their mass, electronic configuration, and ground state lattice. These DFT datasets have on average, ~4000 different structures and 27 atoms per structure, which we found sufficient to maintain the predictive accuracy of DFT properties and notably with high transferability. We envision these highly curated training sets as starting points for the community to expand, modify, or use with other machine learning atomistic potential models, whatever may suit individual needs, further accelerating the utilization of machine learning as a tool for material design and discovery.

42 ENGINEERING↗
DOE OSTI2025

Design of lightweight BCC multi-principal element alloys with enhanced hydrogen storage using a machine learning-driven genetic algorithm

Body-centered cubic (BCC) based multi-principal element alloy (MPEA) hydrides have demonstrated significant potential for compact and efficient hydrogen storage. In this work, we first leverage machine learning (ML) models to predict the hydrogen affinity, storage capacity and phase stability of BCC MPEAs, creating a unique hydrogen-to-metal (H/M) predictor for materials with unprecedented performance. We developed a metaheuristic optimizer high-throughput framework by interfacing ML models with a genetic algorithm for the accelerated search of {Mg, Al, Ti, V, Cr, Mn, Fe, Co, Ni, Cu, Nb, Mo} based lightweight BCC MPEAs with improved hydrogen storage characteristics. We report five new MPEAs with a predicted gravimetric hydrogen storage capacity of around 3.5 wt% or more, including Cr 0.09 Mg 0.73 Ti 0.18 (4.25 wt% H) and Cr 0.21 Nb 0.11 Ti 0.35 V 0.33 (3.5 wt% H). The electronic structure of the top-performing composition, Cr 0.09 Mg 0.73 Ti 0.18 , was analyzed using density functional theory (DFT) to understand the reasons for its improved hydrogen storage properties compared to TiFe (1.90 wt% H), LaNi 5 (1.37 wt% H) or BCC MPEAs like TiVNbCr (3.70 wt% H). Temperature-dependent molecular dynamics (MD) studies were further performed on optimized BCC MPEAs to qualitatively study hydrogen mobility and analyze the effect of different elemental composition on bulk hydrogen diffusion. Our findings demonstrate how a ML assisted genetic algorithm framework can be used for efficient search of stable, lightweight and cost-effective MPEAs while minimizing the need for expensive ab initio calculations.

DFT↗
DOE OSTI2025

Understanding and Estimating Error Propagation in Neural Networks for Scientific Data Analysis

Neural networks are increasingly integrated into scientific discovery, where input data reduction and model quantization play a key role in accelerating inference. However, understanding and mitigating the impact of these techniques on output error is critical for ensuring reliable results, particularly in tasks demanding high numerical precision. This paper introduces a comprehensive framework for optimizing neural network inference in scientific computing by combining data reduction and weight quantization while maintaining error-controlled outcomes. We develop theoretical analyses to bound error propagation under these reductions and propose a framework that balances computational performance with error constraints. Evaluation on real-world learning-based combustion simulations and satellite image classification demonstrates that our derived error bounds accurately predict observed errors while enabling significant computational speedup under our framework. This work highlights the potential for further leveraging advancements in modern lossy compression algorithms and hardware accelerators that support lower-precision formats.

He, Weiming [New Jersey Institute of Technology]↗
DOE OSTI2026

Reliability Assessment of Cooling Fans for PV Inverters: Testing, Modeling, and Case Studies

The reliability of photovoltaic (PV) inverters is critical for long-term solar system performance, with cooling fan failures frequently leading to costly downtime. While much research exists on general cooling fan reliability, little attention has been given to fans operating within PV inverters and their unique environmental challenges. Here, this article proposes a comprehensive methodology to address this gap. First, a failure mode and effects analysis is performed on fans to identify the key failure mechanisms in PV applications, their corresponding stressors, and the models necessary for lifetime prediction. Second, an accelerated life test is designed and conducted to collect valuable experimental data for PV inverter fans in a reasonable amount of time. Third, a mathematical conversion of dynamic mission profiles into effective constant stress levels is derived. Fourth, case studies are given, showcasing lifetime estimates that account for geographic variations in mission profile data. The results demonstrate that this integrated approach leads to an accurate reliability assessment for PV inverter cooling fans.

accelerated life testing (ALT)↗
DOE OSTI2020

Dark matter, dark energy and fundamental acceleration

We discuss the existence of an acceleration scale in galaxies and galaxy clusters and its relevance for the nature of dark matter. The presence of the same acceleration scale found at very different length scales, and in very different astrophysical objects, strongly supports the existence of a fundamental acceleration scale governing the observed gravitational physics. We comment on the implications of such a fundamental acceleration scale for constraining cold dark matter models as well as its relevance for structure formation to be explored in future numerical simulations.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2023

Scalable Reduced Order Model with Discontinuous Galerkin Domain Decomposition

scaleupROM is a scalable, physics-constrained reduced order model (ROM). It aims to provide robust, accelerated physics predictions at extrapolated scales, based on the small, component-level data. This is implemented by combining projection-based ROM with discontinuous Galerkin domain decomposition, in the framework of MFEM and libROM. It currently supports the Poisson equation and Stokes flow equation, and more work is in progress toward general, nonlinear physics systems.

Chung, Seung Whan↗
DOE OSTI2024

Digital Twin for Chemical Science (DTCS) v0.01

Directly visualizing the trajectories of chemistry can unravel novel insights into the behavior of catalysts, gas phase reactions, photo-induced dynamics, and building blocks for quantum information processing. The ability of explicitly identifying, tracking, and tagging the exchange of matter, hence the annihilation and creation of new chemical species, can be best realized through a close coupling of theory and experiment. While the synchrotron-based characterization facilities propelled rapidly in its hardware, providing higher brightness, better resolution, and more precision, the software infrastructure is lagging. We developed DTCS (Digital Twin for Chemical Science) v.01, a central platform that faithfully mimics advanced instrumentations in Scientific User Facilities, by solving a variety of technical challenges in data acquisition, analysis, and model-driven interpretation. Rooted in physics and accelerated by AI, we validated this concept by direct comparison with precise experimental X-ray Photoelectron Spectroscopy (XPS) observations using a ubiquitous metal-water interfacial scenario, i.e., Ag/H2O as our main narrative. The DTCS v.01 input mirrors how the bench chemists work, with the output directly linked to the end station computer, thereby providing a user-friendly, knowledge-driven, and accessible user experience with mechanistic insights standardized in a way that are ready to be published, versioned, and transferred flexibly.

Qian, Jin↗
DOE OSTI2024

The TLK-ASF1 histone chaperone pathway plays a critical role in IL-1β–mediated AML progression

Identifying and targeting microenvironment-driven pathways that are active across acute myeloid leukemia (AML) genetic subtypes should allow the development of more broadly effective therapies. The proinflammatory cytokine interleukin-1β (IL-1β) is abundant in the AML microenvironment and promotes leukemic growth. Through RNA-sequencing analysis, we identify that IL-1β–upregulated ASF1B (antisilencing function-1B), a histone chaperone, in AML progenitors compared with healthy progenitors. ASF1B, along with its paralogous protein ASF1A, recruits H3-H4 histones onto the replication fork during S-phase, a process regulated by Tousled-like kinase 1 and 2 (TLKs). Although ASF1s and TLKs are known to be overexpressed in multiple solid tumors and associated with poor prognosis, their functional roles in hematopoiesis and inflammation-driven leukemia remain unexplored. In this study, we identify that ASF1s and TLKs are overexpressed in multiple genetic subtypes of AML. We demonstrate that depletion of ASF1s significantly reduces leukemic cell growth in both in vitro and in vivo models using human cells. Using a murine model, we show that overexpression of ASF1B accelerates leukemia progression. Moreover, Asf1b or Tlk2 deletion delayed leukemia progression, whereas these proteins are dispensable for normal hematopoiesis. Through proteomics and phosphoproteomics analyses, we uncover that the TLK-ASF1 pathway promotes leukemogenesis by affecting the cell cycle and DNA damage pathways. Collectively, our findings identify the TLK1-ASF1 pathway as a novel mediator of inflammatory signaling and a promising therapeutic target for AML treatment across diverse genetic subtypes. Finally, selective inhibition of this pathway offers potential opportunities to intervene effectively, address intratumoral heterogeneity, and ultimately improve clinical outcomes in AML.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2020

Communication-Constrained Expansion Planning for Resilient Distribution Systems

Distributed generation and remotely controlled switches have emerged as important technologies to improve the resiliency of distribution grids against extreme weather-related disturbances. Therefore it becomes important to study how best to place them on the grid in order to meet a resiliency criteria, while minimizing costs and capturing their dependencies on the associated communication systems that sustain their distributed operations. This paper introduces the Optimal Resilient Design Problem for Distribution and Communication Systems (ORDPDC) to address this need. The ORDPDC is formulated as a two-stage stochastic mixed-integer program that captures the physical laws of distribution systems, the communication connectivity of the smart grid components, and a set of scenarios that specifies which components are affected by potential disasters. The paper proposes an exact branch-and-price algorithm for the ORDPDC that features a strong lower bound and a variety of acceleration schemes to address degeneracy. The ORDPDC model and branch-and-price algorithm were evaluated on a variety of test cases with varying disaster intensities and network topologies. The results demonstrate the significant impact of the network topologies on the expansion plans and costs, as well as the computational benefits of the proposed approach.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2023

Evolution of artificial intelligence for application in contemporary materials science

Abstract Contemporary materials science has seen an increasing application of various artificial intelligence techniques in an attempt to accelerate the materials discovery process using forward modeling for predictive analysis and inverse modeling for optimization and design. Over the last decade or so, the increasing availability of computational power and large materials datasets has led to a continuous evolution in the complexity of the techniques used to advance the frontier. In this Review, we provide a high-level overview of the evolution of artificial intelligence in contemporary materials science for the task of materials property prediction in forward modeling. Each stage of evolution is accompanied by an outline of some of the commonly used methodologies and applications. We conclude the work by providing potential future ideas for further development of artificial intelligence in materials science to facilitate the discovery, design, and deployment workflow. Graphical abstract

Materials Science↗
DOE OSTI2020

Dendrite Growth Morphology Modeling in Liquid and Solid Electrolytes

The main goal of this project is to develop a multi-scale modeling approach that connects micron-scale phase-field models and atomic-scale density functional theory (DFT)-based simulations via parameter- and relationship-passing in order to predict Li-metal dendrite morphology evolution, in both liquid and solid electrolytes. The key hypothesis of the DFT-informed phase-field multiscale modeling approach is that it can capture the electrochemical-mechanical driving forces and incorporate the roles of nano-meter-thin solid electrolyte interphase (SEI) in liquid electrolytes as well as of the microstructures of micro-meter-thick solid electrolytes (SEs) for all-solid-state batteries. In this project, we have formulated and implemented phase-field models to incorporate the electrochemical driving forces in liquid electrolytes and then incorporate mechanical driving forces to simulate dendrite growth in solid electrolytes with resolved microstructures. We have implemented two treatments for the SEI: an explicit model to include the microstructure of the SE or SEI in the phase field model and an implicit model to simulate the impact of nano-meter thick SEI in liquid electrolytes by varying the electrode/electrolyte interfacial properties. The key interfacial properties, including the electronic and ionic transport properties, the charge transfer reaction kinetics, and mechanical properties, were computed by DFT-based calculations. At the DFT-based model, one key advancement is to directly predict the charge transfer reaction kinetics at a complex Li/SEI/electrolyte interface by linking DFT with density functional tight binding (DFTB) calculations. As the main accomplishments, we have demonstrated two successful predictions in both solid electrolyte and liquid electrolyte based on this multiscale approach. The predicted intergranular Li dendrite growth in LLZO revealed the importance of trapped electrons at internal interfaces in the microstructure of LLZO. The predicted electroplating morphology of mossy Li and faceted Mg agreed well with experiments. The insights provided by the multiscale model and the model enabled electrolyte and SEI design will accelerate the development of Li-metal electrode for high energy density batteries, that meet DOE’s target on cell density (>350 Wh/kg) and cost below $100/kWhuse for EV applications.

25 ENERGY STORAGE↗