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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 307 records · Page 17
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Presentation: Evaluating scaling effects of steam condensation physics-based model for small modular reactors safety

This study focused on assessing condensation heat transfer (CHT) models for enhancing the passive safety of small modular reactors (SMRs). It also encompassed a review of the theoretical and semi-theoretical CHT models and correlations. Condensation models such as the degradation factor, heat and mass transfer analogy (HMTA), and boundary layer models are used to study advanced nuclear reactor PCCS. The previous CHT models were developed for small tube geometries, which differ from the containment of SMR. This study examined the scaled relations of a physics-based CHT model for analyzing laminar and turbulent film condensation downward flow conditions inside scaled tube geometries.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗
DOE OSTI2022

Measurement-driven, model-based estimation of residual stress and its effects on fatigue crack growth. Part 1: Validation of an eigenstrain model

The objective of this paper is to validate a measurement-driven, model-based approach to estimate residual stress (RS) in samples machined from quenched aluminum stock. Model input is derived from measurement of RS in the parent stock. Validation is performed for prismatic T-sections removed from bars at different locations. We find RS predicted agrees with RS measured, by contour and neutron diffraction methods, with root-mean-square model-measurement difference of 22 MPa. Follow-on work (in Part 2) applies the RS estimation to samples representative of aircraft structures and examines the effects of RS on fatigue crack growth in the RS-bearing samples.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Controlling magnetostructural transition and magnetocaloric effect in multi-component transition-metal-based materials

Proper coupling between structural and magnetic transitions is critical for the emergence and control of magnetocaloric effects in solids. We examine the influence of minor substitutional doping (replacing Mn by Cr and Al by Sn) and interstitial doping with B on the magnetic, structural, and magnetocaloric properties of recently discovered Mn 0.5 Fe 0.5 NiSi 0.94 Al 0.06 alloy exhibiting a giant magnetocaloric effect near room temperature. We demonstrate that magnetocaloric properties of the base compound can be controlled and, in some cases, improved by chemical substitutions. First-principles computations elucidate how small changes in the composition affect properties in this family of compounds and, thus, provide useful guidance for the selection of suitable doping elements for such materials. Here the magnetic-field-induced entropy change measured for Mn 0.5 Fe 0.5 NiSi 0.94 Al 0.06 B 0.005 is –22 J/kg K near room temperature for the applied magnetic field of 2 T, and it is among the highest known values for this class of materials.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Dramatic effect of electrode type on tunnel junction based molecular spintronic devices

A new class of molecular spintronic devices can be fabricated by chemically bonding magnetic molecular channels to the electrodes of a prefabricated tunnel junction with exposed side edges. Prior experimental studies showed that the cyanide-bridged octametallic molecular cluster, [(pzTp)FeIII(CN)3]4[NiII(L)]4¬[O3SCF3]4 [(pzTp) = tetra(pyrazol-1-yl)borate; L = 1-S(acetyl)tris(pyrazolyl)decane] molecule impact depended on the type of metallic electrodes used in the tunnel junction testbed. Experimental magnetization and transport studies showed a dramatic difference in molecule response on tunnel junctions with different combinations of metallic electrodes. Transport via paramagnetic molecular channels on a tunnel junction involving paramagnetic and ferromagnetic metal electrodes was dramatically different than the suppressed current state observed on tunnel junctions involving two ferromagnetic electrodes. We conducted theoretical studies to understand the experimental data and explore a wide range of electrode materials on tunnel junction-based molecular spintronics devices (TJMSD). Here, we report a Monte Carlo simulation study that focuses on understanding the effect of electrodes on the magnetic and physical properties of TJMSD. A 3D Heisenberg model of cross-junction-shaped TJMSD was used for the simulation study. We studied the effects of ferromagnetic, paramagnetic, and antiferromagnetic electrode materials. This study provides insights for designing and understanding futuristic molecular spintronics devices.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Adiabatic Evolution of Cloud Droplet Spectral Width: A New Look at an Old Problem

Abstract Spectral width of the cloud droplet spectrum is important for radiative properties and drizzle/rain development in warm ice‐free clouds. We use an adiabatic rising parcel model to study activation and diffusional growth of cloud droplets, focusing on the spectral width evolution, and contrasting clean and polluted environments. A comprehensive droplet growth equation is used that includes kinetic, solute, and surface tension effects. We show that those effects have an appreciable impact on the spectral width evolution above the cloud base. Without those effects, the droplet area standard deviation should not change once activation is completed. In contrast, simulation results show that the area standard deviation does increase with height, especially for weak updrafts and polluted environments. Implications of those results for cloud modeling, especially applying conventional bin microphysics, are discussed.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2020

Combining Three-Dimensional Modeling with Artificial Intelligence to Increase Specificity and Precision in Peptide–MHC Binding Predictions

The reliable prediction of the affinity of candidate peptides for the MHC is important for predicting their potential antigenicity and thus influences medical applications, such as decisions on their inclusion in T cell–based vaccines. In this study, we present a rapid, predictive computational approach that combines a popular, sequence-based artificial neural network method, NetMHCpan 4.0, with three-dimensional structural modeling. We find that the ensembles of bound peptide conformations generated by the programs MODELLER and Rosetta FlexPepDock are less variable in geometry for strong binders than for low-affinity peptides. In tests on 1271 peptide sequences for which the experimental dissociation constants of binding to the well-characterized murine MHC allele H-2D b are known, by applying thresholds for geometric fluctuations the structure-based approach in a standalone manner drastically improves the statistical specificity, reducing the number of false positives. Furthermore, filtering candidates generated with NetMHCpan 4.0 with the structure-based predictor led to an increase in the positive predictive value (PPV) of the peptides correctly predicted to bind very strongly (i.e., Kd < 100 nM) from 40 to 52% (p = 0.027). The combined method also significantly improved the PPV when tested on five human alleles, including some with limited data for training. Overall, an average increase of 10% in the PPV was found over the standalone sequence-based method. The combined method should be useful in the rapid design of effective T cell–based vaccines.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2023

Ectomycorrhizal effects on decomposition are highly dependent on fungal traits, climate, and litter properties: A model-based assessment. Dataset.

To simulate the effects of mycorrhizal fungi on soil organic matter cycling, we incorporated mycorrhizal processes into the Carbon, Organisms, Rhizosphere, and Protection in the Soil Environment (CORPSE) model to develop a new soil model Myco-CORPSE. The new model was calibrated and evaluated against soil measurements taken at temperate forests in New Hampshire (NH) and Georgia (GA). A series of scenario analysis were also conducted to explore the conditions under which ectomycorrhizal (ECM) N acquisition processes can induce different soil C accumulation in ECM systems compared to arbuscular (AM) systems.In this data package, we included:-The Python codes of the standard Myco-CORPSE model we developed: "Standard Myco_CORPSE python codes.zip". The main program is the "gradient_sim.py" which calculates the bulk soil microbes and CN content along a user defined gradient of clay, soil temperature, soil moisture and mycorrhizal dominance, and relies on two subprograms "CORPSE_deriv.py" and "CORPSE_integrate.py". "CORPSE_deriv.py" calculated the changes in all simulated soil stock within every time step and "CORPSE_integrate.py" integrate the changes in all simulated soil stock within simulated time period. The program "Plot.py" is used to plot the major outputs produced by the main program "gradient_sim.py".-The modified Python codes of Myco-CORPSE models with site-level environmental inputs (in NH and GA) used to conduct simulations in NH and GA sites: "NH_GA model simulations.zip". -The Python codes used to evaluate the Myco-CORPSE simulation outputs in NH and GA sites against site-level measurements: "Plot NH_GA simulation against measurements.zip". It includes both the evaluation Python code, the model outputs on NH and GA sites, and the measured soil properties in both sites.-The modified Python codes of Myco-CORPSE models "Scenario analysis_model simulations.zip" that is used to conduct scenario analysis of how different litter properties, mycorrhizal fungal traits, climate, and seasonal variation in temperature and vegetation phenology impact the mycorrhizal effects on soil CN properties. The sub file folder "Scenario analysis_litter traits" contains the codes for scenario analysis of different litter properties; The sub file folder "Scenario analysis_ECM types" contains the codes for scenario analysis of different ECM fungal traits; The sub file folder "Scenario analysis_climate&seasonality" contains the codes for scenario analysis of different climate and seasonalities;-"Scenario analysis_model results and plotting codes.zip" contains all the output files from the the scenario analysis of Myco-CORPSE model as described above and the plotting codes used to the generate the heatmaps and scatterplots shown in the manuscript "Ectomycorrhizal effects on decomposition are highly dependent on fungal traits, climate, and litter properties: A model-based assessment"The majority of the model outputs did not have specific geographic information or temporal coverage because the analysis we conducted are mainly hypothetical model simulations. We only provided geographic description, coordinates and temporal coverage for those soil measurements which we used for model evaluations (included in the "Plot NH_GA simulation against measurements.zip").

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2022

Effective mass of α-cluster in 12C nucleus

Based on the effective-mass concept, we perform the Faddeev calculations for a low-lying spectrum of 3[Formula: see text] states in [Formula: see text]C nucleus. A three-body potential is used to describe the known breaking of the 3[Formula: see text]-cluster structure in the nucleus. We show that the contribution of the three-body potential to the Hamiltonian can be compensated by increasing/decreasing the [Formula: see text]-particle free mass. The effective-mass values are adjusted to reproduce the experimental data for the [Formula: see text]C nucleus. The energy dependence of the effective mass and the correlation to a three-body potential are discussed. We show that the coupling between the [Formula: see text] ([Formula: see text]) levels forms a specific picture of anti-crossing on the energy/effective-mass plane.

Physics↗
DOE OSTI2023

Understanding the Effect of Side Reactions on the Recyclability of Furan–Maleimide Resins Based on Thermoreversible Diels–Alder Network

We studied the effect of side reactions on the reversibility of epoxy with thermoreversible Diels–Alder (DA) cycloadducts based on furan and maleimide chemistry. The most common side reaction is the maleimide homopolymerization which introduces irreversible crosslinking in the network adversely affecting the recyclability. The main challenge is that the temperatures at which maleimide homopolymerization can occur are approximately the same as the temperatures at which retro-DA (rDA) reactions depolymerize the networks. Here we conducted detailed studies on three different strategies to minimize the effect of the side reaction. First, we controlled the ratio of maleimide to furan to reduce the concentration of maleimide groups which diminishes the effects of the side reaction. Second, we applied a radical-reaction inhibitor. Inclusion of hydroquinone, a known free radical scavenger, is found to retard the onset of the side reaction both in the temperature sweep and isothermal measurements. Finally, we employed a new trismaleimide precursor that has a lower maleimide concentration and reduces the rate of the side reaction. Our results provide insights into how to minimize formation of irreversible crosslinking by side reactions in reversible DA materials using maleimides, which is important for their application as novel self-healing, recyclable, and 3D-printable materials.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2021

Effect of Palladium‐Tetrakis(Triphenylphosphine) Catalyst Traces on Charge Recombination and Extraction in Non‐Fullerene‐based Organic Solar Cells

Abstract The effect of the cross‐coupling catalyst tetrakis(triphenylphosphine)palladium(0) (Pd(PPh 3 ) 4 ) on the performance of a model organic bulk‐heterojunction solar cell composed of a blend of poly([2,6′‐4,8‐di(5‐ethylhexylthienyl)benzo[1,2‐b;3,3‐b]dithiophene]{3‐fluoro‐2[(2‐ethylhexyl)carbonyl]thieno[3,4‐b]thiophenediyl}) (PTB7‐Th) donor and 3,9‐bis(2‐methylene‐((3‐(1,1‐dicyanomethylene)‐6,7‐difluoro)‐indanone))‐5,5,11,11‐tetrakis(4‐hexylphenyl)‐dithieno[2,3‐d:2′,3′‐d′]‐s‐indaceno[1,2‐b:5,6‐b′]dithiophene (IOTIC‐4F) non‐fullerene acceptor is investigated. The effect of intentional addition of different amounts of Pd(PPh 3 ) 4 on morphology, free charge carrier generation, non‐geminate bulk trap‐ and surface trap‐assisted recombination as well as bimolecular recombination and charge extraction is quantified. This work shows that free charge carrier generation is affected significantly, while the impact of Pd(PPh 3 ) 4 on non‐geminate recombination processes is limited because the catalyst does not facilitate efficient trap‐assisted recombination. The studied system shows substantial robustness towards the addition of Pd(PPh 3 ) 4 in small amounts.

Schopp, Nora↗
DOE OSTI2026

While legume-based rotation influences the chemical composition of mineral-associated organic matter, tillage has little effect on its persistence

Legume-based rotations are key to enhancing soil carbon (C) storage in stable forms such as mineral-associated organic matter (MAOM), improving soil health, and helping maintain long-term C stock. This study investigates how plant inputs and tillage practices influence the distribution, composition, and persistence of MAOM in wheat cropping systems when legumes are incorporated into the rotation. Soil samples were collected from Walla Walla silty loam of northeast Oregon, including conventional tillage (CT) and no-till (NT) treatments in a long-term dryland winter wheat (Triticum aestivum L.) and spring pea (Pisum sativum L.) rotation experiment, with an adjacent grass pasture (GP) plot serving as the baseline. Bulk soil, particulate organic matter (POM), and MAOM fractions were scanned using mid-infrared (Mid-IR) spectroscopy and analyzed for total C and nitrogen (N) as well as radiocarbon age, aggregate stability, and mineralizable C. In WP systems, NT promoted greater C accumulation and stabilization in MAOM than CT, reaching levels similar to those under native GP conditions. Furthermore, our findings indicate that decades of continuous legume-based rotation were insufficient to restore total bulk C content to levels observed in the undisturbed reference site (GP) in the 0–30 cm layer, with increases limited to the surface layer. The Mid-IR data provided insights into how cultivation may alter the chemical composition of MAOM. An increase in amide bands was observed in GP, while legume-based rotation systems favored an abundance of aliphatic (C-H) components in the MAOM fraction. In cultivated soils, C in MAOM exhibited longer residence times under arable conditions than in grassland, while POM remained an actively cycled pool across all treatments. Despite variations in the chemical composition of MAOM across treatments, mineralizable C emissions from MAOM fractions remained statistically unchanged during the 96-hour incubation period. Our findings suggest that soil physical protection, enhanced by reduced tillage, is the primary factor influencing MAOM cycling.

Carbon stabilization↗
DOE OSTI2021

High-temperature corrosion of a nickel-based alloy in a molten chloride environment – The effect of thermal and chemical purifications

There is currently an ever-increasing demand for higher process efficiencies in next generation (Gen3) concentrating solar power (CSP). Higher process efficiencies may be procured by increasing the operating temperature, and simultaneously, minimizing the degradation of materials used for construction of CSP plants (e.g., piping, thermal storage tanks, solar receivers and heat exchangers). Thus, understanding materials corrosion in the presence of molten salt mixtures used as thermal energy storage media and heat transfer fluids is indispensable for CSP development. The present paper provides insights into the effects of salt purification on the corrosion of a nickel-based alloy (Haynes 230) isothermally exposed to a stagnant chloride-based salt mixture at 800 °C. The MgCl 2 -based salt mixture was thermally dehydrated and chemically treated with (0.1 and 0.5 wt %) elemental magnesium. Results reveal the electrochemical nature of the corrosion process, and the formation of corrosion products such as oxides (MgO, MgCr 2 O 4 , and MgAl 2 O 4 ) and nitrides (CrN) on the alloy surface and in sub-surface regions. Magnesium additions enhanced the ability to resist corrosion by reducing the concentration of impurities (H 2 O, MgOH + , OH - species) and polarizing the alloy surface. The formation of nitrides in all cases studied indicates the impact of using nitrogen as a protective gas in the system. Results also reveal that a single step treatment of the salt using metallic Mg could be considered as a measure to control the salt's impurity level, e.g., if required for system control.

14 SOLAR ENERGY↗
DOE OSTI2025

Examining Metal Identity and Proximity Effects on Acetylene Hydrogenation with Azolate-Based MOFs

Liquid organic hydrogen carriers (LOHCs) are an attractive fuel source due to their compatibility with existing transportation methods and ease of use. However, they suffer from sluggish (de)hydrogenation kinetics. One promising platform for developing next-generation catalysts is metal–organic frameworks (MOFs), which can enable systematic interrogation into the influence of metal identity and spatial arrangement. In this study, the effect of the coordination environment was investigated using Ni- and Co-based azolate MOFs: MFU-4l-OH (M x Zn 5–x (OH) 4 (BTDD) 3 ; x = 4 for M = Co and x = 3 for M = Ni, H 2 BTDD = bis(1H-1,2,3-triazolo[4,5-b][4′,5′-i])dibenzo[1,4]dioxin), composed of single-site nodes, and M(OH) 2 BBTA (M = Ni, Co; H 2 BBTA = 1H,5H-benzo(1,2-d:4,5-d’)bistriazole), composed of extended chain-type nodes. The catalysts were characterized by isotherms, powder X-ray diffraction (PXRD), scanning electron microscopy (SEM), inductively coupled plasma-optical emission spectroscopy (ICP-OES), and X-ray photoelectron spectroscopy (XPS) analysis. Acetylene hydrogenation activity under steady state conditions (150 °C, 1:1 C 2 H 2 :H 2 ) revealed higher turnover frequencies (TOFs) up 1.17 × 10 –2 mol C 2 H 2 mol −1 Ni min −1 and 1.98 × 10 –3 mol C 2 H 2 mol −1 Co min −1 for Ni-MFU-4l-OH and Co-MFU-4l-OH, respectively, compared to their BBTA analogues. However, the Co-based MOFs, particularly Co 2 (OH) 2 -BBTA, exhibited greater selectivity (up to 19%) for the fully hydrogenated ethane product. Isosteric heat of adsorption (Q st ) measurements for ethylene and ethane revealed that the BBTA framework had stronger binding to the products than MFU-4l. Furthermore, these findings demonstrate that metal identity and coordination environment may modulate acetylene hydrogenation performance, leading to design principles for tuning LOHC hydrogenation catalysts.

catalysts↗
DOE OSTI2024

Insights into Designing an Efficient and Reliable Microwave-Assisted Methane Dehydroaromatization Process: Effect of Microwave Absorber on Catalyst Performance

Microwave-assisted methane dehydroaromatization has the potential to address challenges of traditional dehydroaromatization reactions. However, catalysts for microwave-enhanced reaction systems require effective coupling of fields with the catalyst to produce heat and reach reaction temperatures. Here, this work presents an in-depth understanding of the effect of the addition of silicon carbide as a microwave absorber on catalyst performance among other variables, the viability of the microwave reactor configuration, and insights into designing an effective and reliable microwave-based methane dehydroaromatization process. The effect of other parameters including temperature, weight hourly space velocity, role of microwave absorber, and methane concentration during microwave-assisted methane dehydroaromatization reaction are studied. Mo/ZSM-5 was found to suffer from low permittivity and nonuniform heating under microwave conditions. Mixing silicon carbide powder as a microwave absorber with the catalyst was found to provide more uniform heating. When assessing the catalytic performance of the mixture, it was found that higher methane partial pressures at 2000 cc/g cat .h and a temperature range of 500-600°C produced the highest amount of benzene. The formation of graphitic carbon on the spent catalyst increased with temperature, gas-solid contact period, and methane concentration, which resulted in higher methane conversion and benzene selectivity. The study indicates that under microwave heating the presence of localized carbon enhanced catalyst life by coupling with microwave energy, leading to localized heating, and improving benzene selectivity.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2023

Induced phase transformation in ionizable colloidal nanoparticles

Abstract Acid–base equilibria directly influence the functionality and behavior of particles in a system. Due to the ionizing effects of acid–base functional groups, particles will undergo charge exchange. The degree of ionization and their intermolecular and electrostatic interactions are controlled by varying the pH and salt concentration of the solution in a system. Although the pH can be tuned in experiments, it is hard to model this effect using simulations or theoretical approaches. This is due to the difficulty in treating charge regulation and capturing the cooperative effects in a colloidal suspension with Coulombic interaction. In this work, we analyze a suspension of ionizable colloidal particles via molecular dynamics (MD) simulations, along with Monte Carlo simulations for charge regulation (MC-CR) and derive a phase diagram of the system as a function of pH. It is observed that as pH increases, particles functionalized with acid groups change their arrangement from face-centered cubic (FCC) packing to a disordered state. We attribute these transitions to an increase in the degree of charge polydispersity arising from an increase in pH. Our work shows that charge regulation leads to amorphous solids in colloids when the mean nanoparticle charge is sufficiently high. Graphical abstract

36 MATERIALS SCIENCE↗
DOE OSTI2026

GPU-Accelerated Analytic Simulation of Sparse Ionization Signal Formation in Pixelated Projection Detector

This paper presents a GPU-accelerated simulation package, TRED, for next-generation neutrino detectors with pixelated charge readout, leveraging community-driven software ecosystems to ensure adaptability and extensibility. We introduce two generic contributions: (i) an effective-charge representation based on Gaussian quadrature rules, in which the linear- interpolation factors for the field response inside each voxel are absorbed into the effective charge, and (ii) a sparse, block- binned tensor representation that enables efficient FFT-based computation of induced signals on readout electrodes for sparsely activated detector volumes. The former captures structure inside a voxel without dense sampling, while the latter achieves low memory usage and scalable runtime, as demonstrated in bench- mark studies. The underlying data representation is applicable to large-scale detectors and to other computational problems involving sparse activity.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2025

Bayesian analysis of nucleon-nucleon scattering data in pionless effective field theory

We perform Bayesian model calibration of two-nucleon (NN) low-energy constants (LECs) appearing in an NN interaction based on pionless effective field theory (πEFT). The calibration is carried out for potentials constructed using naive dimensional analysis in NN relative momenta (p) up to next-to-leading order [NLO, O(p 2 )] and next-to-next-to-next-to-leading order [N3LO, O(p 4 )]. We consider two classes of pionless πEFT potential: one that acts in all partial waves and another that is dominated by s-wave physics. The two classes produce broadly similar results for calibrations to NN data up to E lab = 5 MeV. Our analysis accounts for the correlated uncertainties that arise from the truncation of the pionless πEFT. We simultaneously estimate both the πEFT LECs and the parameters that quantify the truncation error. This permits the first quantitative estimates of the pionless πEFT breakdown scale, Λ b : the 95% intervals are Λ b ∈[50.11,63.03] MeV at NLO and Λ b ∈[72.27,88.54] MeV at N3LO. Furthermore, invoking naive dimensional analysis for the NN potential, therefore, does not lead to consistent results across orders in pionless πEFT. This exemplifies the possible use of Bayesian tools to identify inconsistencies in a proposed EFT power counting.

Bayesian methods↗
DOE OSTI2020

Effective theory of superconductivity in strongly coupled amorphous materials

A theory of phonon-mediated superconductivity in strong-coupling amorphous materials is developed based on an effective description of structural disorder and its effect on the vibrational spectrum. The theory accounts for the diffusivelike transport of vibrational excitations due to disorder-induced scattering within the Eliashberg theory of strong-coupling superconductivity. The theory provides a good analytical description of the Eliashberg function $α^2F(ω)$ in comparison with experiments and allows one to disentangle the effects of transverse and longitudinal excitations on the Eliashberg function. In particular, it shows that the transverse excitations play a crucial role in driving an increase or excess in the Eliashberg function at low energy, which is related to the boson peak phenomenon in vibrational spectra of glasses. This low-energy excess, on the one hand, drives an enhancement of the electron-phonon coupling but at the same time reduces the characteristic energy scale $ω_{\text{log}}$ in the Allen-Dynes formula. As a consequence, the nonmonotonicity of $T_c$ as a function of alloying (disorder) in Pb-based systems can be rationalized. Further, the case of Al-based systems, where disorder increases $T_c$ from the start, is also analyzed. General material-design principles for enhancing $T_c$ in amorphous superconductors are presented.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗