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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 91 records · Page 5
All sourcesNASA NTRSDOE OSTI
DOE OSTI2026

Quantitative SANS and multi-model analysis of spacer-dependent micellization of urea-based gemini surfactants

The micellization behavior of urea-based cationic gemini surfactants was investigated using small-angle neutron scattering (SANS) with multi-model form factor analysis. A homologous series of surfactants with urea group included in the hydrophobic tail and polymethylene spacers consisting of two to ten methylene units was analyzed using three form factor models: a core–shell ellipsoid and two variants of homogeneous ellipsoids. The results from all models show a consistent trend of the micelle structures, confirming that the spacer length critically influences micellar geometry, aggregation number, and hydration. The surfactant with four CH 2 groups in the spacer formed the largest micelles with the highest aggregation number, while longer spacers led to progressively smaller, more compact aggregates. The shell hydration—quantified as the volume fraction of heavy water within the hydrophilic region—decreased systematically with increasing spacer length due to enhanced hydrophobicity of the headgroup-spacer region. Intermicellar interactions, modeled as screened Coulomb interaction using the rescaled mean spherical approximation (RMSA), revealed the strongest electrostatic repulsion for the case of four methylene groups in the spacer, corresponding to the highest micellar charge and largest interparticle spacing. The observed spacer-dependent trends were robust across all modeling approaches, demonstrating that the spacer length serves as a key structural determinant of self-assembly in this type of urea-based gemini systems. These findings provide insight into the design of gemini surfactants with tailored aggregation behavior for applications in drug delivery, nanostructure templating, and solubilization technologies.

Core–shell ellipsoid model↗
DOE OSTI2024

A realistic TRACE PWR LOCA model with application to high-burnup analysis

This paper presents a TRACE model of a postulated large-break loss-of-coolant accident (LBLOCA) event in a four-loop pressurized water reactor (PWR). The input files have been made publicly available and serve as a starting point for researchers to improve upon or apply to their purposes. The model, based on a legacy PWR model, contains numerous improvements and modifications consistent with US Nuclear Regulatory Commission LBLOCA analysis guidelines. The model is applied to analyze high-burnup (>62 GWD/MTU) fuel behavior during LBLOCA, improving on previous work to provide realistic thermal hydraulic predictions for future fuel performance analyses and experiments related to fission fragment, relocation, and dispersal (FFRD). Sensitivity studies are presented to quantify the impact of the vessel-modeling approach, core radial discretization, and other phenomena. In conclusion, the model is intended for research purposes and contains sufficient plant geometric, operational, and safety system details to represent the main physical phenomena pertaining to LBLOCA.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2025

Phase change material integrated core–shell catalyst for in situ thermal control in methanol synthesis from syngas

A model-guided core–shell catalyst design is presented for methanol synthesis, featuring a phase change material (PCM) core encapsulated by a Cu–Zn–Al 2 O 3 (CZA) catalytic shell. The PCM enables in situ thermal management by absorbing reaction heat at its melting point, mitigates the kinetic decline at high temperatures and therefore avoids low conversion, prevents hot spots, and stabilizes the reaction temperature. A two-dimensional axisymmetric, non-isothermal packed-bed reactor model (COMSOL 6.3) was developed for a 10 g system. Simulations evaluate three PCM candidates, that is, LiNO 3 , 9 wt% LiCl + 91 wt% LiNO 3 , and commercial H250, with melting points near 244–250°C. Results indicate that CO conversion can increase from 34.4% to 52.4%, and methanol production can improve by 69% compared to a conventional packed-bed reactor. Beyond methanol synthesis, the PCM-integrated core–shell concept provides a scalable approach for thermal control in exothermic reactions, improving reactor efficiency and safety.

core–shell catalyst↗
DOE OSTI2026

Predicting core transport in ITER baseline discharges with neon injections

Achieving self-consistent performance predictions for ITER requires integrated modeling of core transport and divertor power exhaust under realistic impurity conditions. We present results from a systematic power-flow and impurity-content study for the ITER 15 MA baseline scenario constrained directly by existing SOLPS-ITER neon-seeded divertor solutions. Using the OMFIT STEP workflow, stationary temperature and density profiles are predicted with TGYRO for $1.5 \unicode{x2A7D} Z_\textrm{eff} \unicode{x2A7D} 2.5$, and the corresponding power crossing the separatrix $P_\textrm{sep}$ is evaluated. We find that $P_\textrm{sep}$ varies by more than a factor of 1.7 across this scan and matches the ${\sim}100$ MW SOLPS-ITER prediction when $Z_\textrm{eff} \simeq 1.6$ or when auxiliary heating is reduced to ${\sim}75\%$ of nominal. Rotation-sensitivity studies show that plausible variations in toroidal flow magnitude modify $P_\textrm{sep}$ by $\lesssim 20\%$, while AURORA modeling confirms that charge-exchange radiation inside the separatrix is dynamically negligible under predicted ITER neutral densities. These results identify a restricted compatibility window, $Z_\textrm{eff} \approx 1.6$ –1.75 and $0.75 \lesssim f_{P_\textrm{aux}} \unicode{x2A7D} 1.0$, in which core transport predictions remain aligned with neon-seeded divertor protection targets. This self-consistent, model-constrained framework provides actionable guidance for impurity control and auxiliary-heating scheduling in early ITER operation and supports future whole-device scenario optimization.

ITER↗
DOE OSTI2024

An interpretable model of pre-mRNA splicing for animal and plant genes

Pre-mRNA splicing is a fundamental step in gene expression, conserved across eukaryotes, in which the spliceosome recognizes motifs at the 3' and 5' splice sites (SSs), excises introns, and ligates exons. SS recognition and pairing is often influenced by protein splicing factors (SFs) that bind to splicing regulatory elements (SREs). Here, we describe SMsplice, a fully interpretable model of pre-mRNA splicing that combines models of core SS motifs, SREs, and exonic and intronic length preferences. We learn models that predict SS locations with 83 to 86% accuracy in fish, insects, and plants and about 70% in mammals. Learned SRE motifs include both known SF binding motifs and unfamiliar motifs, and both motif classes are supported by genetic analyses. Our comparisons across species highlight similarities between non-mammals, increased reliance on intronic SREs in plant splicing, and a greater reliance on SREs in mammalian splicing.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2025

Relaxing constraints on dark matter annihilation near the supermassive black hole in M87

The supermassive black hole at the center of M87 could redistribute dark matter particles within its sphere of influence, creating a high-density region known as a density spike. This spike can significantly enhance dark matter annihilation signals, making M87 a critical target for deriving stringent constraints on annihilation cross sections. In this work, we demonstrate that these constraints are highly sensitive to the choice of the halo density profile for M87. Motivated by recent kinematic studies of M87, we adopt a cored halo model and find that the constraints on dark matter annihilation are significantly relaxed. Specifically, in the cored halo scenario, the smooth part of the halo overwhelmingly dominates the annihilation signals, whereas the commonly assumed cuspy halo model attributes a major contribution to the spike. We demonstrate this effect using a dark matter model with a light mediator.

particle dark matter↗
DOE OSTI2026

Integration of the Biot–Gassmann Fluid Substitution Method and Machine Learning-Based Velocity–Stress Relationship for Estimating In Situ Stresses

Recent advancements have shown that in situ stresses can be reliably estimated through an integrated machine/deep learning (ML/DL)-based framework, which relies on models trained and validated using true triaxial ultrasonic velocity (TUV) experimental data that involve measurements of ultrasonic velocity in saturated rocks under varying stress configurations. However, when the goal is to interpret lower frequency measurements, it may be more appropriate to run experiments on dry rocks and then obtain Biot–Gassmann-derived equivalent saturated velocities (low-frequency approximation) and employ these quantities for training ML/DL models to predict in situ stress. Whether the dispersion effect of frequency on the velocity–stress relationship substantially impacts in situ stress prediction is an important and unresolved question. This work presents an enhancement of ML/DL-based workflow by training and implementing ML/DL models using equivalent saturated acoustic velocities (low-frequency) obtained by applying Biot–Gassmann fluid substitution on the ultrasonic velocities of dry cores. The models were trained on TUV data sets derived from three subsurface cores extracted from the geothermal well 16B(78)-32 at the Utah FORGE site. Each core was subjected to 75 unique stress configurations for velocity measurement in the dry state. The ML/DL trained on the TUV data set with equivalent saturated velocities demonstrated promising performance to predict in situ stress in subsurface geological rocks using velocity–stress relationships with R 2 of 0.86, 0.971, and 0.975 and root mean squared error (RMSE) of 2.59, 1.92, and 1.80 for validation/testing phases of vertical, minimum horizontal, and maximum horizontal stress models, respectively. Additionally, interpretation and explanation by Shapley additive explanations (SHAP) analysis further improved scientific validation and model reliability for estimating in situ stresses.

colloids↗
DOE OSTI2025

Chain Flexibility and Structure of a Polyimide Copolymer: Revisiting the Freely Rotating Chain Model

Poly(4–4′-oxydiphenylene-pyromellitimide)-based polyimides─trade name Kapton─have wide-ranging engineering applications owing to their thermal and mechanical stability, but little is known about underlying chain-level characteristics. While theoretical models have conceptualized Kapton as inflexible polycyclic rods separated by freely rotating diphenyl ether hinge groups, the model’s core predictions remain untested and subtleties of the relaxation behavior are missed, which atomistic modeling can resolve. To these ends, we examine all-atom Kapton structures in crystalline and glassy amorphous configurations using a DFT-validated class II force field. Constructing amorphous configurations is challenging, as the fused-ring-containing backbone has slow relaxation dynamics and scaling suggestive of entanglements even in oligomers. In conclusion, we find larger backbone rearrangements of the linear polycyclic segments about ether groups that are consistent with the rod-hinge picture on the monomer scale, whereas a ring rotation analysis suggests partially flexible rod-like segments and involves multiple facile rotational relaxation modes.

Liesen, Nicholas T. [Lawrence Livermore National L↗
DOE OSTI2026

Partnership Center for High-fidelity Boundary Plasma Simulation

The University of Colorado Boulder contributed to the DOE Partnership Center for High‑fidelity Boundary Plasma Simulation (award DE‑SC0018271) by advancing gyrokinetic modeling of core–edge plasma interactions in tokamaks. Using the GEM and XGC codes, the project investigated turbulence spreading from the plasma edge to the core, finding that while edge‑driven trapped electron mode turbulence enhances core ion heat flux in DIII‑D L‑mode plasmas, it does not fully explain experimentally observed transport shortfalls, indicating a need for flux‑driven models. The team also demonstrated that edge micro‑instabilities are highly sensitive to small variations in magnetic equilibrium, particularly near the pedestal and edge, highlighting the importance of accurately characterizing equilibrium uncertainties. Significant progress was made in spatially coupling the core GEM and edge XGC simulations, with successful validation against standalone XGC results in realistic tokamak geometries, laying the groundwork for future extensions to kinetic electrons and electromagnetic effects.

42 ENGINEERING↗
DOE OSTI2026

Physics basis for the reference flat-top plasma scenario in the ST–E1 fusion power plant

As part of the U.S. Department of Energy’s Milestone-Based Fusion Energy Development Program, Tokamak Energy has completed the pre-concept design of the ST–E1 fusion power plant. ST–E1 is envisaged to operate in two phases: a pilot plant phase, targeting sustained net power production of 300 - 500 MWe for a duration >1 hr, followed by a commercial power plant phase targeting steady-state operations and a normalised overnight capital cost of ⩽12 000 $\$$/kWe. The design process adopted was highly iterative, integrating all major plant systems and progressing in a phased fidelity approach. At the pre-conceptual stage, the emphasis has been on exploring the design space, identifying the main system-level trade-offs, and making the key decisions that define the overall plant concept, rather than optimising a single operating point. This paper, part of a focused collection detailing the ST–E1 pre-concept design, addresses the development of a series of reference flat-top plasma operating points for the pilot plant phase. A modelling workflow was established to develop and assess candidate plasma design points and explore key dependencies. The workflow includes integrated core plasma modelling, magnetohydrodynamic (MHD) stability assessment, equilibrium generation, scrape-off-layer and exhaust modelling, heating & current drive design and optimisation, and turbulent transport modelling. Using this framework, the impact of several key parameters on the flat-top operating space was investigated, including the density limit, core radiation fraction and divertor power loading, level of external heating and curent drive power and assumed pedestal characteristics. The MHD stability, controllability and micro-stability characteristics of these plasmas were also analysed. These investigations informed the definition of a set of fully non-inductive, flat-top reference operating points that satisfy the high-level ST–E1 mission, including a low and high density case, a case that is stable to resistive wall modes and a case with reduced divertor power loading.

ST–E1↗
DOE OSTI2026

The DECam MAGIC Survey: Uncovering the Tidal Tails of the Crater II Dwarf Galaxy

Crater II (CraII), a large and low-density dwarf spheroidal galaxy, has unusual observed properties that are difficult to reproduce in cold dark matter simulations. Ongoing tidal disruption may help explain the discrepancies, as evidenced by the recent discovery of tidal tails. Here we present metallicity-sensitive narrowband photometry of the Ca II H and K lines from the Dark Energy Camera, covering 128 deg$^{2}$ across the center and identified tidal tails of CraII as part of the Mapping the Ancient Galaxy in CaHK survey. Our combined photometric metallicity, color–magnitude, proper motion, and parallax selections identify 162 CraII candidates. Of these, 37 candidates are located in the tidal tails, which extend at least 7° (∼95 kpc) from the center of CraII, suggesting it has lost ≳25% of its initial stellar mass. We confirm low contamination rates with dedicated control fields and highlight the extremely low surface brightness stellar features that can be uncovered with CaHK data, as faint as ∼36 mag arcsec$^{−2}$. We also make the first detection of a metallicity gradient (−0.34 ± 0.17 dex deg$^{−1}$) in the center of the galaxy and infer a stream width of w ∼ 0.°8, roughly 50% larger than the CraII half-light radius. The detection of candidates in the most distant CraII pointings from its center implies that the tidal tails extend beyond our footprint. We compare the CraII stream to N-body models with “cored” and “cuspy” dark matter halo progenitors, determining that CraII’s density profile is still ambiguous and warrants further modeling.

Atzberger, Kaia R. [Virginia U., Astron. Dept.] (O↗
DOE OSTI2025

SICAS, a new integrated divertor-SOL-pedestal-core framework for self-consistent modeling of ion and impurity transport in fusion devices

We present a new framework for core-edge integration studies named SICAS (SOLPS-ITER coupled to ASTRA-STRAHL) which enables high fidelity simulations of the core, edge, and divertor regions encompassing the transport of ions as well as the impurities through the entire plasma domain. SICAS handles the exchanging of the particle and power fluxes as well as transport coefficients to ensure consistency through the codes. An overlapping region is defined from the inside of the separatrix of the plasma to the SOLPS-ITER core boundary allowing for matching profiles and fluxes between the two codes for a self-consistent approach. The results presented here demonstrated the flexibility of SICAS to simulate different configurations, scenarios, divertor geometries, and plasma species with good agreement with DIII-D experimental data. This tool opens new possibilities in integrated modeling of fusion devices integrating all relevant phenomena in the core and the divertor plasmas. These capabilities are required for the interpretation of current experiments as well as the design of new devices.

core-edge integration↗
DOE OSTI2024

Examining transport and integrated modeling predictive capabilities for negative-triangularity scenarios

This paper investigates the predictive capabilities of TGYRO and TGLF models in assessing the performance of negative triangularity (NT) plasmas compared to positive triangularity (PT) plasmas in fusion devices. TGYRO predicts kinetic profiles, while TGLF analyzes turbulent transport. The study reveals that TGYRO reasonably predicts NT profiles similar to PT, although it overpredicts the high-power scenarios where there is increased experimental MHD activity. TGLF analysis finds reduced linear growth rates in NT and altered flux spectra relative to PT. Additionally, the TGLF SAT0 saturation model is observed to predict high-k transport and a reduction of particle transport with the electron temperature gradient. These findings are further corroborated by core-pedestal modeling using the Stability Transport Equilibrium Pedestal workflow, showing stronger confinement improvements in NT, particularly at higher power densities for the SAT0 saturation model. Furthermore, the study underscores the importance of accurately capturing turbulence saturation mechanisms for NT in order to project its performance accurately in fusion reactors.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2024

Final Report on Predictive Analyses of PRD as Function of Anomalies

This report summarizes the work completed in FY-2024 to analyze the power reactivity decrement (PRD) concepts of the ARC-100 core. The PRD has been traditionally defined by the reactivity change from a hot zero power (HZP) to a particular power. Consequently, the PRD accounts for the core reactivity changes due to increase coolant temperature gradient axially and radially across the core, and increased fuel temperature. The coolant temperature gradient leads to sodium and structure density changes, to radial core expansion from assembly flowering and bowing (due to axial and radial temperature gradients within the assemblies), and to control rod driveline thermal expansion. The fuel temperature increase associated with coolant temperature and power increases leads to Doppler effect and axial thermal expansion. In this work, the normal operating Hot Full Power (HFP) state is the only power level of interest, so analyses focus on the PRD calculated from HZP to HFP. The PRD has been used to assess the reactor safety features asymptotically in unprotected accident scenarios, including the loss of heat sink (LOHS), loss of flow (LOF), and transient overpower (TOP) without scram. The PRD concept relies on the “global” reactivity coefficients A, B, and C that are estimated based on “individual” reactivity effects (Doppler, sodium density, etc.). The objectives of this work are: 1) to improve and verify the methodology used to calculate the ABC coefficients used in the PRD, 2) to assess if the PRD can be used to reliably identify abnormal events. This report fulfills the FY-2024 scope of WBS#1.15.8.3 activity, “ANL0120 – Predictive Analyses of PRD as function of deformation”. The PRD concept is described in Sections 2. Additional effort in refining the methodology for core bowing modeling is performed in Sections 3. Then, two verification exercises are proposed in Section 4 to benchmark these coefficients based on direct neutronic-only calculations and on dynamic core transient simulations. Finally, the PRD approach is assessed for the detection of several unexpected events, such as primary flow perturbation or improper fuel loading, in Section 5.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗
DOE OSTI2026

Power and particle exhaust for the ARC fusion power plant

To successfully show that fusion is an attractive energy source, the ARCTM fusion power plant will need to operate with a robust, integrated power and particle exhaust solution. To maximise ARC’s fusion power output while avoiding excessive erosion of the plasma-facing components, we will need to radiatively dissipate most of the power crossing the last-closed flux surface, injecting radiating impurities such as argon or neon to access divertor detachment. Divertor detachment will need to be integrated with a high-performance core plasma, and with efficient impurity pumping to prevent the accumulation of helium ash in the core. To access and control detachment in high-performance plasmas, we have designed ARC with up–down-symmetric divertors, with secondary X-points in long, tightly baffled outer legs. Using a core-edge modelling workflow, we predict that with this divertor design, ARC will access detachment with modest argon seeding in the divertor (c Ar,div ∼0.9%), which should have minimal impact on the core ( Z eff,core <0.5) for reasonable argon enrichment (c Ar,div /c Ar,core =6). Due to the high predicted divertor neutral pressure (p div ∼20 Pa), we predict that ARC will sufficiently pump helium to limit ash accumulation in the core (c He,core <2%) for a helium enrichment of c He,div /c He,core =0.4. ARC’s divertor design is expected to increase the stability of a detachment front in the outer divertor leg, helping to prevent divertor reattachment during smaller heat-flux transients such as scrape-off-layer filaments associated with the quasi-continuous exhaust regime. However, this buffering will not be sufficient to prevent divertor reattachment during large type-I edge-localised modes (ELMs), and as such these will need to be avoided on ARC. Experiments on SPARC will be used to select an integrated scenario which avoids or mitigates type-I-ELMs while maintaining access to detachment, good core fusion performance and sufficient impurity exhaust. SPARC experiments will also be used to finalise ARC’s divertor design, by studying the impact of magnetic and first-wall geometry on detachment stability, impurity enrichment and neutral baffling under conditions similar to those expected for ARC. In conclusion, our analysis finds that ARC will have a viable power and particle exhaust solution which is compatible with high-power operations, and this solution will be validated in experiments on SPARC.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2025

GIScience in the era of Artificial Intelligence: a research agenda towards Autonomous GIS

The advent of generative AI exemplified by large language models (LLMs) opens new ways to represent and compute geographic information and transcends the process of geographic knowledge production, driving geographic information systems (GIS) towards autonomous GIS. Leveraging LLMs as the decision core, autonomous GIS can independently generate and execute geoprocessing workflows to perform spatial analysis. In this vision paper, we further elaborate on the concept of autonomous GIS and present a conceptual framework that defines its five autonomous goals, five levels of autonomy, five core functions, and three operational scales. We demonstrate how autonomous GIS could perform geospatial data retrieval, spatial analysis, and map making with four proof-of-concept GIS agents. We conclude by identifying critical challenges and future research directions, including fine-tuning and self-growing decision-cores, autonomous modelling, and examining the societal and practical implications of autonomous GIS. By establishing the groundwork for a paradigm shift in GIScience, this paper envisions a future where GIS moves beyond traditional workflows to autonomously reason, derive, innovate, and advance geospatial solutions to pressing global challenges. Meanwhile, we emphasize that as we design and deploy increasingly intelligent geospatial systems, we carry a responsibility to ensure they are developed in socially responsible ways, serve the public good, and support the continued value of human geographic insight in an AI-augmented future.

Autonomous GI↗
DOE OSTI2025

A High-Fidelity Model of the Peach Bottom 2 Turbine-Trip Benchmark Using VERA

This work presents a high-fidelity simulation of the Peach Bottom turbine trip (PBTT) benchmark using the Virtual Environment for Reactor Applications (VERA), a multiphysics reactor modeling tool developed by the U.S. Department of Energy’s Consortium for Advanced Simulation of Light Water Reactors energy innovation hub. The PBTT benchmark, based on a 1977 transient event at the end of cycle 2 in a General Electric Type-4 boiling water reactor (BWR), is a critical test case for validating core physics models with thermal feedback during rapid reactivity events. VERA was employed to perform end-to-end, pin-resolved simulations from conditions at the beginning of cycle 1 through the turbine-trip transient, incorporating detailed neutron transport, fuel depletion, and subchannel thermal hydraulics. The simulation reproduced key benchmark observables with high accuracy: the peak power excursion occurred at 0.75 s, matching the scram time and closely aligning with the benchmark average of 0.742 s; the simulated maximum power spike was approximately 7600 MW, which is within 3% of the benchmark average of 7400 MW; and void-collapse dynamics were consistent with benchmark expectations. Reactivity predictions during cycles 1 and 2 remained within 1500 pcm and 400 pcm of criticality, respectively. These results confirm VERA’s ability to model complex coupled neutronic and thermal hydraulic behavior in a BWR turbine-trip transient, which will support its use in future studies of modeling dryout, fuel performance, and uncertainty quantification for transients of this type.

BWR↗
DOE OSTI2025

Techno-economic comparison of sCO 2 cycles for particle-based CSP at design-point conditions

In this work, we compare the techno-economic performance of supercritical carbon dioxide power cycles integrated in a particle CSP system. We model four core cycle configurations: simple (with optional bypass), recompression (with optional bypass), partial cooling, and turbine split flow, which each demonstrate different benefits in a CSP system, such as high efficiency, low cost, or large HTF temperature differences. We parametrically sweep cycle design variables for each configuration. The set of power cycle performance results are then combined with a design point particle CSP system model which calculates the system specific cost. The simple cycle and turbine split flow cycles have the best performance in the baseline results, with system specific costs of 5,912 and 5,899 $\$$/kWe respectively. In addition to the baseline set of results, we also vary key parameters and costs in a sensitivity study. The cycle designs with the best system performance limit their efficiency to ~45 %, despite demonstrating higher maximum efficiencies, due to the rapid increase in cost of recuperation as efficiencies rise. The simple cycle has strong performance in the analysis and is on average only 1.4 % worse than the optimal configuration. Lowered turbine inlet temperatures from the sensitivity study improve performance by reducing the PHX and turbine cost. Decreasing the inlet temperature from 700 to 625°C results in an >8 % decrease in system specific cost. Future work should expand sensitivity analyses to colder turbine inlet temperatures and calculate system performance by simulating annual performance with off-design solar and cycle component models.

14 SOLAR ENERGY↗