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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 289 records · Page 16
All sourcesNASA NTRSDOE OSTI
DOE OSTI2026

Electrochemically recovered struvite matches conventional fertilizers in soil nutrient supply

Phosphorus (P) is an essential macronutrient for agriculture, yet global reliance on finite phosphorite reserves raises concerns about long-term food and nutrient security. Struvite (MgNH 4 PO 4 ·6H 2 O), a mineral recovered from municipal wastewater, represents a sustainable and circular source of P, but uncertainty remains regarding its nutrient availability relative to conventional fertilizers. This study evaluated the fertilizer value and environmental safety of electrochemically recovered struvite (RecoP) in comparison with diammonium phosphate (DAP), triple superphosphate (TSP), and rock phosphate (RockP). Nutrient availability, potential contaminant concentrations, and soil P and nitrogen (N) dynamics were assessed using standardized chemical analyses and an 8-week incubation experiment across three soils with contrasting soil types. RecoP contained 14.7% citrate-soluble P, significantly greater than RockP and comparable to DAP and TSP. Across all soils, RecoP increased both readily available and moderately labile P pools (p < 0.01), matching the performance of conventional fast-release fertilizers. Despite containing approximately half the total of DAP, RecoP stimulated nitrification rates that were 2.2 times greater than the control and exceeded those of TSP, suggesting that fertilizer-derived N bioavailability, rather than total N loading, governed microbial N transformation responses. Concentrations of potentially toxic elements in RecoP were consistently well below US Environmental Protection Agency regulatory limits thresholds. Collectively, these results indicate that RecoP functions as a readily available source of both P and N, comparable to widely used conventional fertilizers, while meeting environmental safety standards. RecoP therefore represents a viable component of sustainable nutrient management strategies that support P recycling and agricultural productivity.

Kharal, Sudarshan [Ohio Univ., Athens, OH (United ↗
DOE OSTI2022

Risk and incidence of head and neck cancers in veterans living with HIV and matched HIV‐negative veterans

Background Persons living with HIV/AIDS have a higher incidence of virus‐related and tobacco/alcohol‐related cancers. This study is the first to estimate the effect of HIV versus HIV‐negative veterans on the risk of head and neck squamous cell carcinoma incidence in a large retrospective cohort study. Methods The authors constructed a retrospective cohort study using patient data from 1999 to 2016 from the National Veterans Administration Corporate Data Warehouse and the VA Central Cancer Registry. This cohort study included 45,052 veterans living with HIV/AIDS and 162,486 HIV‐negative patients matched by age, sex, and index visit (i.e., HIV diagnosis date or clinic visit date). The age‐standardized incidence rates and estimated adjusted hazard ratios were calculated with a Cox proportional hazards regression for oropharyngeal and nonoropharyngeal head and neck cancer squamous cell carcinoma (HNSCC). The authors also abstracted human papillomavirus (HPV) status from oropharyngeal HNSCC diagnosed after 2010. Results Veterans living with HIV/AIDS (VLWH) have 1.71 (95% confidence interval [CI], 1.36, 2.14) times the risk of oropharyngeal cancer and 2.06 (95% CI, 1.76, 2.42) times the hazard of nonoropharyngeal cancer compared with HIV‐negative veterans. VLWH with oropharyngeal squamous cell carcinoma (OPSCC) were more likely to be HPV‐positive ( N = 30 [81.1%]) than the HIV‐negative veterans with OPSCC ( N = 50 [67.6%]), although this difference was not significant ( p = .135). For nonoropharyngeal cancer, the increased risk of oral cavity cancer among VLWH drove the increased risk. Conclusions The study results suggest that HIV may play a role in virally mediated and nonvirally mediated HNSCC. As the HIV prevalence rises in the United States due to better survival and the incidence of HPV‐positive oropharyngeal HNSCC increases, the interaction between HPV and HIV becomes increasingly relevant.

Mazul, Angela L.↗
DOE OSTI2022

Likelihood Maximization and Moment Matching in Low SNR Gaussian Mixture Models

We derive an asymptotic expansion for the log-likelihood of Gaussian mixture models (GMMs) with equal covariance matrices in the low signal-to-noise regime. The expansion reveals an intimate connection between two types of algorithms for parameter estimation: the method of moments and likelihood optimizing algorithms such as Expectation-Maximization (EM). We show that likelihood optimization in the low SNR regime reduces to a sequence of least squares optimization problems that match the moments of the estimate to the ground truth moments one by one. This connection is a stepping stone towards the analysis of EM and maximum likelihood estimation in a wide range of models. A motivating application for the study of low SNR mixture models is cryo-electron microscopy data, which can be modeled as a GMM with algebraic constraints imposed on the mixture centers. We discuss the application of our expansion to algebraically constrained GMMs, among other example models of interest. © 2022 The Authors. Communications on Pure and Applied Mathematics published by Wiley Periodicals LLC.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2026

Recoil-safe subtraction, matching and merging in e$^{+}$e$^{−}$ → hadrons

We present the first next-to-leading order matched and multi-jet merged predictions based on the Alaric parton shower. The components needed for infrared subtraction in the S-Mc@Nlo algorithm are computed analytically for the case of color singlet decays to hadronic final states and validated against existing approaches for up to e$^{−}$e$^{+}$ → 5 jets. Phenomenological results for e$^{−}$e$^{+}$ → hadrons at the Z pole are obtained with up to five jets at next-to-leading order precision, for the first time using an evolution algorithm with NLL-preserving kinematics mapping.

Höche, Stefan [Fermilab] (ORCID:0000000213706059)↗
DOE OSTI2020

One-loop matching for spin-dependent quasi-TMDs

Transverse momentum dependent parton distribution functions (TMDPDFs) provide a unique probe of the three-dimensional spin structure of hadrons. We construct spin-dependent quasi-TMDPDFs that are amenable to lattice QCD calculations and that can be used to determine spin-dependent TMDPDFs. We calculate the short-distance coefficients connecting spin-dependent TMDPDFs and quasi-TMDPDFs at one-loop order. We find that the helicity and transversity distributions have the same coefficient as the unpolarized TMDPDF. We also argue that the same is true for pretzelosity and that this spin universality of the matching will hold to all orders in αs. Thus, it is possible to calculate ratios of these distributions as a function of longitudinal momentum and transverse position utilizing simpler Wilson line paths than have previously been considered.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2025

Symmetry transmutation and anomaly matching

We explore a situation where a global symmetry of the ultraviolet (UV) theory does not act faithfully on the local infrared (IR) degrees of freedom, but instead acts effectively as a higher-form symmetry. We refer to this phenomenon as symmetry transmutation, where the UV symmetry is “transmuted” into a higher-form symmetry in the IR. Notably, unlike emergent (accidental) symmetries, which are approximate, these symmetries are exact. We illustrate the ubiquity of this phenomenon in various continuum and lattice systems and provide examples where the ’t Hooft anomalies of the UV symmetry are matched by those of the new higher-form symmetry in the IR. We also show that in certain phases and for certain energies, the UV baryon-number symmetry of one-flavor QCD is transmuted into a discrete one-form global symmetry. Finally, we compare our symmetry transmutation to the well-known phenomenon of symmetry fractionalization.

Anomalies in Field and String Theories↗
DOE OSTI2020

Nonperturbative matching between equal-time and lightcone quantization

We investigate the nonperturbative relation between lightcone (LC) and standard equal-time (ET) quantization in the context of λΦ4 theory in d = 2. We discuss the perturbative matching between bare parameters and the failure of its naive nonperturbative extension. We argue that they are nevertheless the same theory nonperturbatively, and that furthermore the nonperturbative map between bare parameters can be extracted from ET perturbation theory via Borel resummation of the mass gap. We test this map by using it to compare physical quantities computed using numerical Hamiltonian truncation methods in ET and LC.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2025

Optimization of an Impedance-Matched Test Fixture with the Modal Projection Error

Across many industries and engineering disciplines, components and systems are designed and deployed into their operational environment of intended use. It is the desire of the design agency to be able to predict whether their component or system will function in its shock and vibration environments or if it will fail due to mechanical stresses. One method to determine if the component will survive the shock and vibration environments is to expose the component to the operational environment in a laboratory. One difficulty in executing a representative laboratory test is that the component may not have the same boundary condition in the laboratory as in the operational configuration. This paper examines the use of parameterized optimization to design the test fixture in order to better match the operational configuration. Several frequency and modal-based objective functions are examined for the optimization. The study shows that the Modal Projection Error objective function performs the best of the functions studied. The efficacy of the Modal Projection Error is demonstrated with respect to dynamic test fixture design on several analytical and experimental exemplars.

dynamic↗
DOE OSTI2022

Knowledge-matching based computational framework for genome-scale metabolic model refinement

Genome-scale metabolic models (GEMs) are mathematically structured knowledge base reconstructed from annotated genome of different organisms. With the advancement of next-generation sequencing technology, many organisms have had their genomes sequenced. However, obtaining a high-quality GEM is highly time-consuming, even with the introduction of several genome-scale reconstruction tools that offer automated draft network generation and gap filling. It has been recognized that the iterative process of manual curation and refinement is the limiting step of GEM development, and how to expedite the GEM refinement is still an open question. As cellular metabolism is a complex system with very high degree of freedom and redundancy, the principles and techniques developed in process systems engineering can be adapted to expedite GEM refinement. In this paper we present a knowledge-matching based computation framework for GEM refinement, and demonstrate the effectiveness of the proposed solution using the refinement of a GEM for Clostridium tyrobutyricum.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Testing the parametric model for self-interacting dark matter using matched halos in cosmological simulations

Here, we systemically evaluate the performance of the self-interacting dark matter (SIDM) halo model proposed in Ref.Yang et al. (2023) with matched halos from high-resolution cosmological CDM and SIDM simulations. The model incorporates SIDM effects along mass evolution histories of CDM halos and it is applicable to both isolated halos and subhalos. We focus on the accuracy of the model in predicting halo density profiles at z = 0 and the evolution of maximum circular velocity. We find the model predictions agree with the simulations within 10%–50% for most of the simulated (sub)halos, 50%–100% for extreme cases. This indicates that the model effectively captures the gravothermal evolution of the halos with very strong, velocity-dependent self-interactions. For an example application, we apply the model to study the impact of various SIDM scenarios on strong lensing perturber systems, demonstrating its utility in predicting SIDM effects for small-scale structure analyses. Our findings confirm that the model is an effective tool for mapping CDM halos into their SIDM counterparts.

Yang, Daneng [Chinese Academy of Sciences, Nanjing↗
DOE OSTI2025

Phase-stabilized 2D/3D hetero-bilayers via lattice matching for efficient and stable inverted solar cells

2D-on-3D (2D/3D) perovskite heterostructures with engineered energy landscapes offer the potential to realize efficient and stable inverted solar cells. However, managing the energy landscape using 2D perovskites with thicker inorganic layers n > 1 necessitates the usage of the chemically unstable methylammonium MA + . Here, we synthesized formamidinium (FA)-rich and pure-FA n = 3 Ruddlesden-Popper (RPP) and Dion-Jacobson perovskite (DJP) single crystals by identifying ligands with suitably lattice-matched organic and inorganic components of the 2D lattice. These crystals were translated onto 3D perovskites as capping layers, forming 2D/3D hetero-bilayers (HBs). Degradation studies revealed that HBs with butylammonium-based RPPs as capping layers rapidly phase segregate into non-perovskites under combined extrinsic stressors, compromising the underlying 3D layer, whereas FA-rich DJPs based on 3-aminomethylpiperidine retain their phase stability. The DJP HBs also possess a favorable energy landscape and electron transport at the 2D/3D interface, enabling inverted solar cells with a champion PCE of 25.33% and remarkable stability.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2025

Pressure-driven density match nucleates metastable r8 phases from amorphous Si and Ge

The pressure–temperature phase behavior of covalent disordered solids such as amorphous silicon and germanium is complex. Questions remain on possible glass transitions, on polyamorphism via amorphous–amorphous transitions, on connections with liquid–liquid transitions, on structure-behavior relationships, and on their potential as precursor for novel methods for material discovery. Here we demonstrate experimentally the nucleation of a metastable, four-fold coordinated rhombohedral r8 phase from pure amorphous silicon and germanium upon room temperature compression at pressures below 10 GPa. Accompanying theory reveals a strong pressure-driven distortion of the bond angle transforming the starting tetrahedral low-density amorphous network to a distorted four-fold coordinated medium-density state. This state is of lower density than metallic high-density networks, resembles the crystalline r8 phase and initiates its nucleation. Our finding shows that polyamorphism is not the only possible transformation mode for these amorphous solids and that instead nucleation of interesting functional phases at potentially useful pressures is possible. Such novel access modes to metastable structures are critical for future exploitability and could be useful for other tetrahedral materials including carbon, where the related (bc8) post-diamond phase remains elusive. Our observed density match between an amorphous and a metastable crystalline phase clearly allows for a new phase transition pathway, while corresponding theory demonstrates how carefully validated atomistic simulations can guide prediction, discovery and synthesis of novel material structures.

Materials discovery↗
DOE OSTI2022

Optimizing spectral and morphological match of nonfullerene acceptors toward efficient indoor organic photovoltaics with enhanced light source adaptability

High-performance indoor organic photovoltaics (IOPV) require large-bandgap material systems to absorb visible light efficiently and reduce energy loss. However, state-of-the-art non-fullerene acceptors (NFAs) have absorptions in the near-infrared region and are thus not suitable for IOPV applications. Herein, we report a series of large-bandgap (>1.70 eV) NFAs named FCC-Cl-C8, FCC-Cl-4Ph and FCC-Cl-6Ph by modifying the alkyl side chains with alkylphenyl chains partially or completely. Results show that the bulky alkylphenyl side chains can finely tune the absorption properties of the NFAs and also affect their morphological properties. Interestingly, the best-performing NFA is the one (named FCC-Cl-4Ph) with partial alkyl and alkylphenyl substitutions, which blue-shift the absorption of the NFAs while minimizing the negative morphological effect of the bulky alkylphenyl chains. As a result, FCC-Cl-4Ph can achieve excellent indoor efficiencies over 29% under a 3000 K LED lamp at 1000 lux and show better solution processability over FCC-Cl-C8. More importantly, FCC-Cl-4Ph can maintain high indoor performance (29.7–26.8% at 1000 lux) under a wide range of indoor lighting spectra (2600, 3000, 4000, and 6500 K LED lamps), which should be due to the blue-shifted spectra of FCC-Cl-4Ph and better matching with various indoor conditions. Finally, this work reveals an interesting structure-property relationship and offers useful strategies for the further design of NFAs toward efficient IOPV devices.

14 SOLAR ENERGY↗
DOE OSTI2020

Domain-Matching Epitaxy of Ferroelectric Hf 0.5 Zr 0.5 O 2 (111) on La 2/3 Sr 1/3 MnO 3 (001)

Epitaxial ferroelectric HfO2 films are the most suitable to investigate intrinsic properties of the material and for prototyping emerging devices. Ferroelectric Hf 0.5 Zr 0.5 O 2 (111) films were epitaxially stabilized on La 2/3 Sr 1/3 MnO 3 (001) electrodes. This epitaxy, considering the symmetry dissimilarity and the huge lattice mismatch, is not compatible with conventional mechanisms of epitaxy. In this work, to gain insight into the epitaxy mechanism, scanning transmission electron microscopy characterization of the interface was performed, revealing arrays of dislocations with short periodicities. Additionally, these observed periodicities agree with those expected for domain matching epitaxy, indicating that this unconventional mechanism could be the prevailing factor in the stabilization of ferroelectric Hf0.5Zr0.5O2 with (111) orientation in the epitaxial Hf 0.5 Zr 0.5 O 2 (111)/La 2/3 Sr 1/3 MnO 3 (001)heterostructure.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Predictive Model of Charge Mobilities in Organic Semiconductor Small Molecules with Force-Matched Potentials

Charge mobility of crystalline organic semiconductors (OSC) is limited by local dynamic disorder. Recently, the charge mobility for several high mobility OSCs, including TIPS-pentacene, were accurately predicted from a density functional theory (DFT) simulation constrained by the crystal structure and the inelastic neutron scattering spectrum, which provide direct measures of the structure and the dynamic disorder in the length scale and energy range of interest. However, the computational expense required for calculating all of the atomic and molecular forces is prohibitive. In this work, we demonstrate the use of density functional tight binding (DFTB), a semiempirical quantum mechanical method that is 2 to 3 orders of magnitude more efficient than DFT. We show that force matching a many-body interaction potential to DFT derived forces yields highly accurate DFTB models capable of reproducing the low-frequency intricacies of experimental inelastic neutron scattering (INS) spectra and accurately predicting charge mobility. We subsequently predicted charge mobilities from our DFTB model of a number of previously unstudied structural analogues to TIPS-pentacene using dynamic disorder from DFTB and transient localization theory. The approach we establish here could provide a truly rapid simulation pathway for accurate materials properties prediction, in our vision applied to new OSCs with tailored properties.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Electrolyte/Dye/TiO 2 Interfacial Structures of Dye-Sensitized Solar Cells Revealed by In Situ Neutron Reflectometry with Contrast Matching

The nature of an interfacial structure buried within a device assembly is often critical to its function. For example, the dye/TiO 2 interfacial structure that comprises the working electrode of a dye-sensitized solar cell (DSC) governs its photovoltaic output. These structures have been determined outside of the DSC device, using ex situ characterization methods; yet, they really should be probed while held within a DSC since they are modulated by the device environment. Dye/TiO 2 structures will be particularly influenced by a layer of electrolyte ions that lies above the dye self-assembly. We show that electrolyte/dye/TiO 2 interfacial structures can be resolved using in situ neutron reflectometry with contrast matching. Here, we find that electrolyte constituents ingress into the self-assembled monolayer of dye molecules that anchor onto TiO 2 . Some dye/TiO 2 anchoring configurations are modulated by the formation of electrolyte/dye intermolecular interactions. These electrolyte-influencing structural changes will affect dye-regeneration and electron-injection DSC operational processes. This underpins the importance of this in situ structural determination of electrolyte/dye/TiO 2 interfaces within representative DSC device environments.

14 SOLAR ENERGY↗