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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 379 records · Page 21
All sourcesNASA NTRSDOE OSTI
DOE OSTI2026

Prognostic simulations of mixed-phase clouds with model AC-1D v1.0: the impact of aerosol types and freezing parameterizations on ice crystal budgets

Mixed-phase clouds at high latitudes contribute to the uncertainty in predicting cloud feedbacks and climate sensitivity, mainly due to the complexity of microphysical processes that influence the partitioning between the supercooled liquid and ice phases, and hence, cloud radiative effects on regional scales. Particularly in Arctic mixed-phase clouds, the activation of ice-nucleating particles (INPs) from various aerosol populations remains a leading source of uncertainty. We developed an aerosol-cloud one-dimensional (AC-1D) model, which provides a novel framework to prognostically treat INP and ice crystal budgets while explicitly accounting for polydisperse and multicomponent aerosol that activate INPs following different freezing parameterizations. The AC-1D model is informed by large-eddy simulations to probe the impact of INP representation on predicted ice crystal number concentrations (N i ) and ice crystal budgets in mixed-phase Arctic stratus. We apply three immersion freezing (IMF) parameterizations, two time-independent (singular) and one time-dependent (classical nucleation theory), to predict the evolution of the INP reservoir and resulting ice crystal budget from polydisperse mineral dust, organic (humic-like substances), and sea spray aerosol particle size distributions. Our analysis focuses on how variations in aerosol number concentration and cloud system parameters such as cloud cooling rate, cloud-top entrainment rate, and ice crystal fall speed influence the INP reservoir and ice crystal budgets. Furthermore, this study investigates the competitive ice nucleation dynamics in mixed aerosol environments and provides a process-level quantification of the INP budget terms, which directly controls ice crystal budgets. For all studied case scenarios, the aerosol types and associated particle size distributions significantly impact INP and N i , and the choice between a time-dependent and a singular freezing description yields orders-of-magnitude differences in the predicted INP and N i over the 10 h simulation time, reflecting typical cloud lifetimes. Our results show that the influence of cloud cooling, INP entrainment, and sedimentation varies significantly depending on the chosen freezing parameterization. These findings underscore the critical need for robust IMF parameterizations and precise cloud system observations to enhance the accuracy of models in predicting mixed-phase cloud structure and evolution.

Arctic clouds↗
DOE OSTI2025

A Hands-On Curriculum for Training in HPC Cluster Deployment and Management

This paper presents the design, methodology, and outcomes of the High-Performance Computing Technologies (HPCT) course, a hands-on training program focused on the system-side of HPC cluster deployment and administration. Delivered as part of the Master in High Performance Computing (MHPC) program, the course introduces students to key concepts in cluster configuration, including networking, software stack provisioning, job scheduling, and monitoring. Initially taught in person, the course was transitioned to an online format during the COVID-19 pandemic. This shift led to the development of openly available instructional material and a flipped-classroom approach that continues to support both in-person and hybrid delivery. All course materials are publicly available at www.hpc.temple.edu/mhpc/hpc-technology/index.html. By documenting the structure, infrastructure, and evolution of HPCT, this paper offers a model for accessible HPC system training that supports workforce development in computational science.

Posada Correa, Fernando [ORNL] (ORCID:000000022565↗
DOE OSTI2024

The EIC accelerator: design highlights and project status

The design of the electron-ion collider (EIC) at Brookhaven National Laboratory is well underway, aiming at a peak electron-proton luminosity of 10e+34 cm^-1·sec^-1. This high luminosity, the wide center-of-mass energy range from 29 to 141 GeV (e-p) and the high level of polarization require innovative solutions to maximize the performance of the machine, which makes the EIC one of the most challenging accelerator projects to date. The complexity of the EIC will be discussed, and the project status and plans will be presented.

43 PARTICLE ACCELERATORS↗
DOE OSTI2025

Boosting the Oxygen Evolution Reaction by Tuning the Interfacial Iron Adsorption on Layered Double Hydroxide

Understanding the interaction between ions in the electrolyte and electrode materials plays an important role in optimizing the water electrolysis performance for hydrogen production. Herein, the synergistic effect of iron (Fe) in the electrolyte and interlayer anions within the layered structure on the oxygen evolution reaction (OER) has been investigated by combining material synthesis with controlled structure, multiple characterization techniques, and first-principles calculations. Nickel aluminum layered double hydroxides (NiAl-LDHs) with different interlayer anions (CO 3 2– , Cl – , and Br – ) show similar oxygen evolution activity in the absence of Fe species in the electrolyte. The addition of Fe into the electrolyte results in improved performance for all of the NiAl-LDHs, following the rank LDH-Br > LDH-Cl > LDH-CO 3 , under all of the conditions with varied concentration of Fe. X-ray absorption spectroscopy and identical location electron microscopy analyses show that the LDH structure remains unchanged after the OER activity test, while in situ stationary probe rotating disk electrode inductively coupled plasma mass spectrometry (SPRDE-ICP-MS) measurements show partial dissolution of the intercalating halide ions during cycling, with less dissolution for Br-intercalated materials. Insights from theoretical calculations demonstrate the thermodynamic preference of Br – to remain intercalated in the presence of Fe, while the stronger adsorption of Fe(OH) 3 species on the LDH-Br sample promotes the OER activity. In conclusion, these results provide mechanistic insights into the rational design of active layered materials with an enhanced OER performance for efficient water electrolysis.

58 GEOSCIENCES↗
DOE OSTI2026

Time-resolved X-ray imaging of the current filamentation instability in solid-density plasmas

The streaming of energetic charged particles can magnetize astrophysical and laboratory plasmas via the current filamentation instability. Despite its importance, the experimental characterization of this instability has remained a challenge. Here, we report an experiment combining a high-intensity optical laser with a high-brightness X-ray free electron laser that successfully images the instability in solid-density plasmas with 200 nm spatial and 50 fs temporal resolution. We characterize the development of μm-scale filamentary structures and their evolution over tens of picoseconds through a non-linear merging process. The measured plasma density modulations and long merging time reveal the critical importance of space-charge effects and ion motion on this electron-driven instability. Supporting theoretical analysis and kinetic simulations help distinguish the relative role of space-charge and resistive effects. Our findings indicate that magnetic fields on the order of 10 megagauss are produced, with important implications for transport and radiation emission of energetic particles in plasmas.

Schoenwaelder, Christopher [SLAC National Accelera↗
DOE OSTI2026

Phase Transitions of Eutectic High Entropy Alloy AlCoCrFeNi 2.1 Under Shock Compression

High entropy alloys (HEAs) are a new class of metals that exhibit unique mechanical performance. Among HEAs, additively manufactured eutectic high entropy alloys (AM EHEAs) have recently emerged as candidate materials for use in extreme conditions due to their simultaneous high strength and ductility. However, the deformation and structural evolution of AM EHEAs under conditions of high pressure have not been well characterized, limiting their use in extreme applications. Dynamic compression experiments and molecular dynamics simulations are presented to study the structural evolution of AM EHEA AlCoCrFeNi 2.1 when compressed to pressures up to 400 GPa. In situ X-ray diffraction measurements capture the appearance of face-centered cubic and body-centered cubic phases at different pressure conditions, with pure- and mixed-phase regions. Furthermore, understanding the phase stability and structural evolution of the AM EHEA offers new insights to guide the development of high-performance complex materials for extreme conditions.

36 MATERIALS SCIENCE↗
DOE OSTI2026

In situ molecular imaging of ion clusters reveals the acid gas capture capacity and mechanism of water-lean ionic liquids

Water-lean solvents are a promising technology for capturing acid gases like carbon dioxide (CO 2 ). In situ liquid time-of-flight secondary ionization mass spectroscopy (ToF-SIMS) is used to study a representative solvent N-(2-ethoxyethyl)-3-morpholinopropan-1-amine (2-EEMPA) with different CO 2 loadings to reveal the complex solvent structure upon CO 2 capture. Characteristic peaks of 2-EEMPA, such as m/z – 215 C 11 H 23 N 2 O 2 – (deprotonated 2-EEMPA) and m/z + 217 C 11 H 25 N 2 O 2 + (protonated 2-EEMPA), are detected due to acid gas uptake. Also, solvent molecules and carboxylate ion pairs, such as m/z – 259 C 12 H 23 N 2 O 4 – [(deprotonated 2-EEMPA∙∙∙CO 2 )] and m/z + 261 C 12 H 25 N 2 O 4 + (protonated 2-EEMPA∙∙∙CO 2 ), are observed. Interestingly, more than one CO 2 molecule can be captured per each solvent molecule as evidenced in SIMS mass spectra, for example, m/z – 321 C 13 H 25 N 2 O 7 – [(deprotonated 2-EEMPA)∙∙∙2CO 2 ∙∙∙H 2 O], m/z + 305 C 13 H 25 N 2 O 4 + [(protonated 2-EEMPA)∙∙∙2CO 2 ], m/z – 389 C 17 H 29 N 2 O 8 – [(deprotonated 2-EEMPA)∙∙∙3CO 2 ∙∙∙3CH 2 ], and m/z + 373 C 16 H 25 N 2 O 8 + [(protonated 2-EEMPA)∙∙∙3CO 2 ∙∙∙2C]. However, the monomer of 2-EEMPA and CO 2 seems to be most prevalent. Furthermore, solvent clusters are detected in loaded solvents, for instance m/z + 433 C 22 H 49 N 4 O 4 + [(2-EEMPA)2∙∙∙H] and m/z + 646 [(2-EEMPA) 3 -2H], while capturing CO 2 at different amounts. Relative abundance of cluster ions provides a semi-qualitative venue to assess the free energies of gas capture energetics, indicating the relative stability trend within the same solvent system, previously impossible. These observed ion clusters are verified with molecular modeling, where dimer, trimer, and cluster ions are validated for their presence either due to weak molecular interactions or hydrogen bonds. In situ molecular imaging of ionic liquids and molecular modeling reveals that the acid gas capture mechanism by ionic liquids includes both physical adsorption and chemical bonding with multiple reaction pathways, engaging cluster formation and alteration of solvent structures.

Acid gas capture↗
DOE OSTI2026

Efficient Berry phase calculation via adaptive variational quantum computing approach

We present an adaptive variational quantum algorithm to estimate the Berry phase accumulated by a nondegenerate ground state under cyclic, adiabatic evolution of a time-dependent Hamiltonian. Our method leverages cyclic adiabatic evolution of the Hamiltonian and employs adaptive variational quantum algorithms for state preparation and evolution, optimizing circuit efficiency while maintaining high accuracy. We benchmark our approach on dimerized Fermi–Hubbard chains with four sites, demonstrating precise Berry phase simulations in both noninteracting and interacting regimes. Our results show that circuit depths reach up to 106 layers for noninteracting systems and increase to 279 layers for interacting systems due to added complexity. In addition, we demonstrate the robustness of our scheme across a wide range of parameters governing adiabatic evolution and variational algorithms. These findings highlight the potential of adaptive variational quantum algorithms for advancing quantum simulations of topological materials and computing geometric phases in strongly correlated systems.

Mootz, Martin [Ames Laboratory (AMES), Ames, IA (U↗
DOE OSTI2026

wavess 1.2: presenting an HLA-aware within-host virus sequence simulation framework

Motivation Understanding how virus sequences are shaped by selection can inform vaccine design and transmission inference. Modeling within-host evolution to interrogate these questions requires a detailed mechanistic framework that accurately captures sequence diversification. The CD8 + cytotoxic T-lymphocyte (CTL) response plays an important role in immune-mediated selection and can leave strong signatures in virus sequences; however, existing sequence-based within-host virus modeling frameworks do not explicitly include a human leukocyte antigen (HLA)-aware CTL response. Results We extended our previously published within-host sequence evolution simulator, wavess, to include an explicit CTL response, and share a method for identifying HLA-specific CTL epitopes given a founder virus sequence. We also updated the model to permit a variable recombination rate, which allows for modeling non-adjacent genes, segmented genomes, and recombination hotspots. These extensions to wavess allow for more accurate simulation of viruses and virus genes, particularly in regions of the genome where the immune response is dominated by CTLs (rather than antibodies). It also provides the foundation for investigations of how these newly-added biological mechanisms influence within-host evolution. Availability and implementation The core of wavess is written in Python 3, with helper functions written in R. It is available at https://github.com/MolEvolEpid/wavess.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2025

Influence of helium bubbles on the bulk equation of state of gold under static compression

Nuclear materials often evolve into two-phase systems comprising a bulk matrix with dispersed inert-gas bubbles. The presence of these bubbles can have consequences to the thermomechanical response of materials and is a key life-limiting factor in some nuclear fuel forms. Understanding the behavior of these two-phase, bubble-matrix systems is, thus, important to improved predictive models and frameworks for many nuclear materials applications. While temperature excursions of these two-phase systems have been characterized, fewer studies have focused on the evolution of inert-gas bubbles under pressure. Here, in this paper, we use x-ray tools to interrogate a He-implanted gold foil to determine the pressure-dependent evolution of the individual components (Au matrix + bubbles), and we compare that total pressure dependence to theoretical equation-of-state descriptions based on mixing rules.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2025

Characterisation and comparative analysis of mitochondrial genomes of false, yellow, black and blushing morels provide insights on their structure and evolution

Morchella species have considerable significance in terrestrial ecosystems, exhibiting a range of ecological lifestyles along the saprotrophism-to-symbiosis continuum. However, the mitochondrial genomes of these ascomycetous fungi have not been thoroughly studied, thereby impeding a comprehensive understanding of their genetic makeup and ecological role. In this study, we analysed the mitogenomes of 30 Morchellaceae species, including yellow, black, blushing and false morels. These mitogenomes are either circular or linear DNA molecules with lengths ranging from 217 to 565 kbp and GC content ranging from 38% to 48%. Fifteen core protein-coding genes, 28–37 tRNA genes and 3–8 rRNA genes were identified in these Morchellaceae mitogenomes. The gene order demonstrated a high level of conservation, with the cox1 gene consistently positioned adjacent to the rnS gene and cob gene flanked by apt genes. Some exceptions were observed, such as the rearrangement of atp6 and rps3 in Morchella importuna and the reversed order of atp6 and atp8 in certain morel mitogenomes. However, the arrangement of the tRNA genes remains conserved. We additionally investigated the distribution and phylogeny of homing endonuclease genes (HEGs) of the LAGLIDADG (LAGs) and GIY-YIG (GIYs) families. A total of 925 LAG and GIY sequences were detected, with individual species containing 19–48HEGs. These HEGs were primarily located in the cox1, cob, cox2 and nad5 introns and their presence and distribution displayed significant diversity amongst morel species. These elements significantly contribute to shaping their mitogenome diversity. Overall, this study provides novel insights into the phylogeny and evolution of the Morchellaceae.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2026

Compositional Phase Control in High-Entropy Alloy Electrocatalysts

High-entropy alloys (HEAs) provide uniquely tunable structural and electronic properties that enable robust electrocatalysis. While compositional manipulation of HEAs is well-known, systematically controlling the crystalline phase and morphology remains a challenge that could provide new avenues for controlling reactive sites and physical properties. Here, we show the preferential stabilization of mixed fcc/bcc to fcc phases by controlling the Au content in quinary AuPdFeCoNi HEA nanoparticles. This systematic structural and compositional control, when investigated with an ensemble of electronic, X-ray synchrotron, and surface techniques, allows us to identify the critical short- (few-Å) and medium- (6–10 Å) range structural motifs that deliver exceptional hydrogen evolution reaction (HER) catalysis. Specifically, these HEAs exhibit both outstanding durability (240 h) and high mass activity (50 A/mg PGM ) normalized to noble metal content, outperforming commercial Pt/C (3.18 A/mg PGM ). This structural control over HEA morphology, and its direct association with changes in specific metallic oxidation states and pair–pair atomic structural features, provides new means and strategies for finely designing robust and sustainable electrocatalysts with a majority nonprecious metal composition.

36 MATERIALS SCIENCE↗
DOE OSTI2025

A Review of Medium-Mn, Low-Density Steels for Transportation Applications

Low-density steels constitute a broad and complex alloy space (Fe–Mn–Al–C) suitable for a variety of applications. In particular, there has been growing interest in duplex (ferrite + austenite) or multiphase (+ martensite, carbides) low-density steels as a lightweight, advanced high-strength steel (AHSS) for vehicle applications, spurred by extensive decarbonization efforts. Medium-Mn (med-Mn) (3 to 12 wt pct) steels with 3.5 to 10 wt pct Al additions have decreased densities, presenting an interesting opportunity for high-specific strength, intrusion-resistant, and energy-absorbing sheet components with reduced alloying contents compared to high-Mn grades like austenitic Fe–Mn–Al–C or twinning-induced plasticity steels. Compared to leaner med-Mn steels, the physical metallurgy of med-Mn, low-density steels (MMLS) is complex and distinguished by increased δ-ferrite fractions and austenite stacking fault energies, decreased martensite start temperatures, and modified phase transformation windows. Mechanical properties of MMLS are comparable to 3rd generation AHSS, attributable to the unique, multiphase microstructures, and the array of strengthening mechanisms that can be accessed. Despite this, challenges and unknowns remain with respect to their industrial implementation, and new processing routes may need to be developed. Here, this review aims to highlight the composition effects, processing methods, microstructural evolution, deformation behavior, and application properties geared toward manufacturing and performance, altogether assessing the potential of MMLS for transportation applications.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Scale Invariance of Hot Spot Formation in TATB High Explosives

Shock-induced detonation of insensitive high explosives based on 1,3,5-triamino-2,4,6-trinitrobenzene starts with formation of hot spots at microstructural defects but has eluded atomistic modeling treatment at micron length scales. To this end, we performed multimicron scale all-atom molecular dynamics (MD) simulations of hot spots that form during the collapse of cylindrical pores with diameters between 10 and 300 nm. Our MD simulations show that hot spots formed at pores larger than 20 nm exhibit temperature fields with scale-invariant features for sizes up to at least 300 nm. Through a continuum-based grain-scale modeling framework, we span and extend beyond the size scales currently accessible to MD and find that hot spot scale invariance is a general feature that arises when the mechanical strength is insensitive to strain rate. Finally, our results demonstrate the applicability of all-atom MD to simulate the complicated dynamical evolution of micron-sized systems and bolster confidence in insights from MD simulations of materials that exhibit strength with negligible rate dependence over the relevant intervals.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Simple analytic fusion hot spot models for fusion reaction history

The measured fusion reaction history is a combination of the temporal evolution of the fusion hot spot temperature, mass, and volume. Depending on the mechanism of evolution in inertial confinement fusion implosions—shocks, compression, convergence, mass ablation, ignition—the evolution of the reaction history varies. Here, we derive and catalog a set of simplified inertial confinement fusion hot spot models with analytic solutions to infer the evolution of the fusion reaction history for each mechanism. The models give valuable insight into the meaning and cause of fusion reaction history and nuclear burnwidth measurements.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2026

Cis-regulatory evolution shapes facial diversity in birds and mammals

Birds and mammals exhibit extraordinary facial diversity, reflecting adaptations to distinct ecological niches and feeding strategies. While core face-building developmental programs are conserved and orchestrated by interactions between ectodermal organizers and the underlying mesenchyme, mechanisms driving facial shape variation remain poorly understood. Here, we integrate single-cell transcriptomic and chromatin accessibility profiling of mouse and chicken developing face to construct a comparative regulatory map. Although both ectodermal and mesenchymal populations display distinct regulatory features in each species, the mesenchyme exhibits markedly greater divergence, pointing to its central role in shaping facial morphology. We further reveal unexpected molecular complexity in the main face-shaping organizer, including a mouse-specific Shh/Wnt5a expression domain. At key morphogen loci (Bmp4, Fgf8, and Wnt5a), conserved and lineage-specific enhancers exhibit spatially restricted activity patterns that mirror divergent signaling domains. These findings demonstrate how cis-regulatory evolution modulates conserved developmental programs to generate morphological novelty, providing a valuable resource for studying vertebrate facial evolution.

Kyomen, Stella [Max Planck Institute for Evolution↗
DOE OSTI2025

Characterization of Build Parameters and Microstructure in Low Heat Input WAAM of Ni-Based Superalloy Haynes 282

Ni-based superalloy Haynes® 282® is being targeted for various applications in advanced power generation systems for its superior fabricability, weldability, and excellent high temperature creep and corrosion performance. This process optimization study aims to use a low heat-input, high deposition rate, controlled Gas Metal Arc Welding (GMAW) process, Cold Metal Transfer (CMT) by Fronius, attempting to achieve fully dense fabrication and possibly avoid the need for HIP. Twenty-one multilayer blocks (~25x100x40 mm3) were deposited to explore a large set of build parameters variations that focused on varying the travel speed from 14 to 42 inches per minute (ipm) and wire feed speed from 150 to 450 ipm. A strong correlation has been observed between arc energy – controlled primarily by travel and wire feed speed. Initial visual inspection, internal microstructural examination, and computed tomography (CT) have been used to determine the effects of built parameters on evolution of internal porosity and defects. Scanning electron microscopy techniques enabled structural and compositional imaging of heterogeneity and changes in microstructural properties.

additive manufacturing↗
DOE OSTI2026

Final Technical Report - Center for Simulation of Fusion Relevant RF Actuators

We have developed a suite of 3D electromagnetic field solvers, both FEM and FDTD based, that account for the RF antenna and vacuum vessel geometries with unprecedented accuracy. Workflows were developed that make it possible to translate CAD models for the antenna and vacuum vessel to physics meshes for RF wave simulation. Nonlinear RF sheath formation has been incorporated self-consistently as a boundary condition in these solvers. We have also carried out extensive studies of the impact of RF sheaths on the ion energy angle distribution at plasma-material interfaces, using high fidelity particle-in-cell codes. Comprehensive simulation models were developed to assess the impact of blob-like edge turbulence on RF wave propagation and the impact of the RF ponderomotive force on the plasma scrape-off layer (SOL). A fluid transport solver for the far-SOL was also developed which accounts for the high parallel to perpendicular heat anisotropy on an unstructured mesh, thus making it possible to precisely represent an antenna structure in the presence of edge transport. Finally we have developed a hierarchy of core wave propagation and absorption models that self-consistently combine continuum Fokker Planck and Monte Carlo treatments of fast ion evolution with ICRF full-wave field solvers and continuum Fokker Planck treatments of fast electron evolution with both full-wave and ray tracing models.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗