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At least 91 records · Page 5

All sources NASA NTRS DOE OSTI

DOE OSTI2023

Chemomechanical modification of quantum emission in monolayer WSe2

Abstract Two-dimensional (2D) materials have attracted attention for quantum information science due to their ability to host single-photon emitters (SPEs). Although the properties of atomically thin materials are highly sensitive to surface modification, chemical functionalization remains unexplored in the design and control of 2D material SPEs. Here, we report a chemomechanical approach to modify SPEs in monolayer WSe 2 through the synergistic combination of localized mechanical strain and noncovalent surface functionalization with aryl diazonium chemistry. Following the deposition of an aryl oligomer adlayer, the spectrally complex defect-related emission of strained monolayer WSe 2 is simplified into spectrally isolated SPEs with high single-photon purity. Density functional theory calculations reveal energetic alignment between WSe 2 defect states and adsorbed aryl oligomer energy levels, thus providing insight into the observed chemomechanically modified quantum emission. By revealing conditions under which chemical functionalization tunes SPEs, this work broadens the parameter space for controlling quantum emission in 2D materials.

77 NANOSCIENCE AND NANOTECHNOLOGY↗

NASA NTRS2004

Time-Extended Policies in Mult-Agent Reinforcement Learning

Reinforcement learning methods perform well in many domains where a single agent needs to take a sequence of actions to perform a task. These methods use sequences of single-time-step rewards to create a policy that tries to maximize a time-extended utility, which is a (possibly discounted) sum of these rewards. In this paper we build on our previous work showing how these methods can be extended to a multi-agent environment where each agent creates its own policy that works towards maximizing a time-extended global utility over all agents actions. We show improved methods for creating time-extended utilities for the agents that are both "aligned" with the global utility and "learnable." We then show how to crate single-time-step rewards while avoiding the pi fall of having rewards aligned with the global reward leading to utilities not aligned with the global utility. Finally, we apply these reward functions to the multi-agent Gridworld problem. We explicitly quantify a utility's learnability and alignment, and show that reinforcement learning agents using the prescribed reward functions successfully tradeoff learnability and alignment. As a result they outperform both global (e.g., team games ) and local (e.g., "perfectly learnable" ) reinforcement learning solutions by as much as an order of magnitude.

Tumer, Kagan↗

DOE OSTI2026

nf-core/proteinfamilies: a scalable pipeline for the generation of protein families

The growth of metagenomics-derived amino acid sequence data has transformed our understanding of protein function, microbial diversity, and evolutionary relationships. However, the vast majority of these proteins remain functionally uncharacterized. Grouping the millions of such uncharacterized sequences with the few experimentally characterized ones allows the transfer of annotations, while the inspection of conserved residues with multiple sequence alignments can provide clues to function, even in the absence of existing functional information. To address the challenges associated with this data surge and the need to group sequences, we present a scalable, open-source, parametrizable Nextflow pipeline (nf-core/proteinfamilies) that generates nascent protein families or assigns new proteins to existing families. The computational benchmarks demonstrated that resource usage scales approximately linearly with input size, and the biological benchmarks showed that the generated protein families closely resemble manually curated families in widely used databases.

Nextflow↗

NASA NTRS1973

Image data rate converter having a drum with a fixed head and a rotatable head

A data-rate converter is disclosed comprising a rotatable data-storing drum with at least one fixed read/record head and a rotatable read/record head. The latter is rotatable in a circular path about the drum axis of rotation. The drum is positionable in any one of a plurality of axial positions with respect to the heads, so that at least one drum track is aligned with the fixed head in one drum position and with the rotatable head in another drum position. When a track is aligned with the fixed head, data may be recorded therin or read out therefrom at a rate which is a function of drum rotation, while when aligned with the rotatable head, data may be recorded or read out at a rate which is a function of the rates and directions of rotation of both the drum and the head.

Billingsley, F. C.↗

DOE OSTI2024

Physics-based reward driven image analysis in microscopy

The rise of electron microscopy has expanded our ability to acquire nanometer and atomically resolved images of complex materials. The resulting vast datasets are typically analyzed by human operators, an intrinsically challenging process due to the multiple possible analysis steps and the corresponding need to build and optimize complex analysis workflows. We present a methodology based on the concept of a Reward Function coupled with Bayesian Optimization, to optimize image analysis workflows dynamically. The Reward Function is engineered to closely align with the experimental objectives and broader context and is quantifiable upon completion of the analysis. Here, cross-section, high-angle annular dark field (HAADF) images of ion-irradiated (Y, Dy)Ba 2 Cu 3 O 7–δ thin-films were used as a model system. The reward functions were formed based on the expected materials density and atomic spacings and used to drive multi-objective optimization of the classical Laplacian-of-Gaussian (LoG) method. These results can be benchmarked against the DCNN segmentation. This optimized LoG* compares favorably against DCNN in the presence of the additional noise. We further extend the reward function approach towards the identification of partially-disordered regions, creating a physics-driven reward function and action space of high-dimensional clustering. We pose that with correct definition, the reward function approach allows real-time optimization of complex analysis workflows at much higher speeds and lower computational costs than classical DCNN-based inference, ensuring the attainment of results that are both precise and aligned with the human-defined objectives.

47 OTHER INSTRUMENTATION↗

DOE OSTI2022

Charge-Transfer Luminescence in a Molecular Donor–Acceptor Complex: Computational Insights

Donor–acceptor molecular complexes are a popular class of materials utilizing charge-transfer states for practical applications. A recent class of donor–acceptor dyads based on the fluorescent BODIPY functionalized with triphenylamine (TPA) shows the peculiar property of dual fluorescence. It is hypothesized that instead of the sensitized charge-transfer state being optically dark, it provides an additional bright radiative pathway. In this study, we use time-dependent density functional theory to characterize the energetic alignment of excitonic and charge-transfer states in a BODIPY-TPA molecular complex. We observe that using a long-range exchange corrected functional in combination with state-specific solvation scheme gives a qualitatively correct alignment of the exciton and charge-transfer states and an enhancement in oscillator strength for the equilibrium solvated charge-transfer state, in agreement with experiment. Furthermore, this work provides rationalization of charge-transfer state emission and provides a foundation to explore charge-transfer using ab initio excited-state nonadiabatic dynamics.

36 MATERIALS SCIENCE↗

NASA NTRS1994

Electron distribution function behavior during localized transverse ion acceleration events in the topside auroral zone

The Topaz3 auroral sounding rocket made the following observations concerning the transfer of precipitating auroral electron energy to transverse ion acceleration in the topside auroral zone. During the course of the flight, the precipitating electron beam was modified to varying degrees by interaction with VLF hiss, at times changing the beam into a field-aligned plateau. The electron distribution functions throughout the flight are classified according to the extent of this modification, and correspondences with ion acceleration events are sought. The hiss power during most of this rocket flight apparently exceeded the threshold for collapse into solitary structures. At the times of plateaued electron distributions, the collapse of these structures was limited by Landau damping through the ambient ions, resulting in a velocity-dependent acceleration of both protons and oxygen. This initial acceleration is sufficient to supply the number flux of upflowing ions observed at satellite altitudes. The bursty ion acceleration was anticorrelated, on 1-s or smaller timescales, with dispersive bursts of precipitating field-aligned electrons, although on longer timescales the bursty ions and the bursty electrons are correlated.

Lynch, K. A.↗

NASA NTRSDate not supplied

Proof Mate: An Interactive Proof Helper for PVS (Tool Paper)

This paper presents Proof Mate, an interactive proof helper for the PVS verification system. The helper is integrated in VSCode-PVS, the Visual Studio Code extension for PVS. It extends the capabilities of VSCode-PVS by introducing new functionalities for suggesting proof commands, sketching proof attempts, and repairing broken proofs during interactive proof sessions. This work further aligns VSCode-PVS to the functionalities provided by modern development tools, with the ultimate aim to facilitate the adoption of formal methods in engineering practices and education.

Interactive Theorem Proving↗

NASA NTRSDate not supplied

Proof Mate: An Interactive Proof Helper for PVS

Formal Methods↗

NASA NTRS2011

Backup Alignment Devices on Shuttle: Heads-Up Display or Crew Optical Alignment Sight

NASA s Space Shuttle was built to withstand multiple failures while still keeping the crew and vehicle safe. Although the design of the Space Shuttle had a great deal of redundancy built into each system, there were often additional ways to keep systems in the best configuration if a failure were to occur. One such method was to use select pieces of hardware in a way for which they were not primarily intended. The primary function of the Heads-Up Display (HUD) was to provide the crew with a display of flight critical information during the entry phase. The primary function of the Crew Optical Alignment Sight (COAS) was to provide the crew an optical alignment capability for rendezvous and docking phases. An alignment device was required to keep the Inertial Measurement Units (IMUs) well aligned for a safe Entry; nominally this alignment device would be the two on-board Star Trackers. However, in the event of a Star Tracker failure, the HUD or COAS could also be used as a backup alignment device, but only if the device had been calibrated beforehand. Once the HUD or COAS was calibrated and verified then it was considered an adequate backup to the Star Trackers for entry IMU alignment. There were procedures in place and the astronauts were trained on how to accurately calibrate the HUD or COAS and how to use them as an alignment device. The calibration procedure for the HUD and COAS had been performed on many Shuttle missions. Many of the first calibrations performed were for data gathering purposes to determine which device was more accurate as a backup alignment device, HUD or COAS. Once this was determined, the following missions would frequently calibrate the HUD in order to be one step closer to having the device ready in case it was needed as a backup alignment device.

Chavez, Melissa A.↗

DOE OSTI2023

Use of Sobol’ Variance-Based Global Sensitivity Analysis and Multidimensional Legendre Polynomial Fitting for Reduced Order Modeling

Sandia National Laboratories (SNL) has developed a novel reduced order modeling approach. Prioritization of inputs is accomplished using Sobo' indices obtained through a more efficient variance-based global sensitivity analysis. To determine the Sobo' functions, simulated input values are aligned to collocation points to permit the use of Gauss-Lobatto integration, thereby reducing the number of simulation trials needed by more than an order of magnitude compared to standard Monte Carlo approaches. Furthermore, by leveraging the orthogonality of Legendre polynomials in conjunction with those same simulations at the collocation nodes, an efficient fitting method is developed to represent the Sobo' functions from which a reduced order model (ROM) is constructed. The developed method is both more efficient computationally, and the resulting ROM is more accurate. The efficacy of this technique is demonstrated on a nonlinear polynomial test function as well as the nonlinear Ishigami and Sobo' g functions.

97 MATHEMATICS AND COMPUTING↗

NASA NTRS2010

Multiscale Modeling of Thermal Conductivity of Polymer/Carbon Nanocomposites

Molecular dynamics simulation was used to estimate the interfacial thermal (Kapitza) resistance between nanoparticles and amorphous and crystalline polymer matrices. Bulk thermal conductivities of the nanocomposites were then estimated using an established effective medium approach. To study functionalization, oligomeric ethylene-vinyl alcohol copolymers were chemically bonded to a single wall carbon nanotube. The results, in a poly(ethylene-vinyl acetate) matrix, are similar to those obtained previously for grafted linear hydrocarbon chains. To study the effect of noncovalent functionalization, two types of polyethylene matrices. -- aligned (extended-chain crystalline) vs. amorphous (random coils) were modeled. Both matrices produced the same interfacial thermal resistance values. Finally, functionalization of edges and faces of plate-like graphite nanoparticles was found to be only modestly effective in reducing the interfacial thermal resistance and improving the composite thermal conductivity

Clancy, Thomas C.↗

DOE OSTI2025

Changes in leaf economic trait relationships across a precipitation gradient are related to differential gene expression in a C 4 perennial grass

Summary The leaf economics spectrum (LES) describes a suite of functional traits that consistently covary at large spatial and taxonomic scales. Despite its importance at these larger scales, few studies have examined the major drivers of intraspecific variation in the LES – phenotypic plasticity and standing genetic variation. Using experimental precipitation manipulations, we examined whether covariation among leaf economics traits and selection on leaf economics traits and trait combinations change as diverse genotypes of the widespread perennial grass Panicum virgatum are exposed to differences in precipitation. We also used RNA‐Seq to examine whether groups of co‐expressed genes that align with leaf economics traits function in processes hypothesized to underlie the LES. Water availability impacted leaf economics trait covariation in important ways – covariation between leaf economics traits and selection on covariation between traits (i.e. correlational selection) tended to be strongest when water availability was high. Additionally, many genes associated with leaf economics traits functioned in processes that may explain how the LES originates, such as chloroplasts, cell walls, and nitrogen metabolism. Water availability is likely an important modulator of selection and evolution of the LES in P. virgatum that can be better understood by examining gene expression.

Heckman, Robert W. [Department of Integrative Biol↗

DOE OSTI2020

Atomistic modeling of energy band alignment in CdTe(1 0 0) and CdTe(1 1 1) surfaces

An atomic-scale perspective of energy band alignment in CdTe surfaces has not been spatially studied despite the major role surfaces play in forming interfaces within CdTe-based thin film photovoltaic devices. Atomistic modeling based on density functional theory coupled with surface Green’s function is used for calculating energy band alignment of CdTe surfaces. The CdTe(1 0 0) ((1×1) and c(2×2) reconstruction) and CdTe(1 1 1) ((1×1) and (2×2) reconstruction) facets without and with surface relaxation provide insightful band bending characteristics that influence charge carrier transport. Results show that unrelaxed (1×1) CdTe(1 0 0) and CdTe(1 1 1) surfaces bend the valence band downward with surface polarity dictating the surface potential magnitude. The reconstructed CdTe(1 0 0) c(2×2) and CdTe(1 1 1) (2×2) surfaces result in favorable surface electronic features in relation to their unreconstructed variants. In addition, the structurally relaxed CdTe(1 1 1) surfaces develop an internal energy cusp potential that may enhance hole charge transport toward the back of CdTe solar cell devices. In conclusion, energy band alignments calculated within the study lead to a detailed understanding of how CdTe surfaces may affect CdTe-based thin film photovoltaic applications.

36 MATERIALS SCIENCE↗

DOE OSTI2026

Divergent trait controls on soluble sugars and starch underlie global strategies of tree carbohydrate storage

Nonstructural carbohydrate (NSC) stores buffer tree metabolism, osmotic regulation, and defense, thereby mediating tolerance and survival under climate extremes. Yet, the functional and evolutionary determinants of interspecific variation in NSC remain elusive, limiting understanding and prediction of forest carbon allocation and mortality under global change. Here, we present a cross-species synthesis of NSC concentrations across multiple organs for 281 woody species from 102 mixed forest communities worldwide, where we quantified species-specific deviations from community means to disentangle intrinsic trait effects from environmental and methodological variation. We found phylogenetic signals in NSC deviations, with coniferous gymnosperms and evergreen species consistently maintaining lower stem soluble sugars and starch concentrations than co-occurring angiosperms and deciduous species, respectively. A global pattern emerged where greater stomatal sensitivity to leaf water potential was associated with declines in the relative concentrations of both sugars and starch. In contrast, xylem hydraulic safety traits showed weak and organ-dependent relationships with NSC concentrations. Sugars increased with photosynthetic capacity and declined with wood density, whereas starch showed the reverse pattern, which aligned with the distinct functional-metabolic roles of sugars and starch. By integrating trait-based ecology with a community-centered framework, our study provides global evidence that stomatal regulation, photosynthetic capacity, specific leaf area, and wood density jointly govern interspecific NSC variation, through contrasting effects on sugars and starch. These are among the most broadly measured traits globally, thus the emergent carbohydrate–trait relationships can have broad applications toward understanding and predicting forest growth and survival under climate change.

tropic system↗

NASA NTRS2005

Aligned Single Wall Carbon Nanotube Polymer Composites Using an Electric Field

While high shear alignment has been shown to improve the mechanical properties of single wall carbon nanotubes (SWNT)-polymer composites, it is difficult to control and often results in degradation of the electrical and dielectric properties of the composite. Here, we report a novel method to actively align SWNTs in a polymer matrix, which allows for control over the degree of alignment of SWNTs without the side effects of shear alignment. In this process, SWNTs are aligned via field-induced dipolar interactions among the nanotubes under an AC electric field in a liquid matrix followed by immobilization by photopolymerization while maintaining the electric field. Alignment of SWNTs was controlled as a function of magnitude, frequency, and application time of the applied electric field. The degree of SWNT alignment was assessed using optical microscopy and polarized Raman spectroscopy and the morphology of the aligned nanocomposites was investigated by high resolution scanning electron microscopy. The structure of the field induced aligned SWNTs is intrinsically different from that of shear aligned SWNTs. In the present work, SWNTs are not only aligned along the field, but also migrate laterally to form thick, aligned SWNT percolative columns between the electrodes. The actively aligned SWNTs amplify the electrical and dielectric properties in addition to improving the mechanical properties of the composite. All of these properties of the aligned nanocomposites exhibited anisotropic characteristics, which were controllable by tuning the applied field conditions.

Park, Cheol↗

DOE OSTI2026

Observing neutron alignment at high angular momenta in heavy deformed actinides

An outstanding puzzle in the structure of very heavy nuclei lies in the rotation response of deformed transuranic isotopes. While the rotation alignment of pairs of 𝑖 13/2 protons is ubiquitous and well understood, observing the analogous alignment of the 𝑗 15/2 neutrons has been elusive. In this work we present a new quantitative analysis approach: from their moments of inertia as a function of frequency, we compare the alignments of rotational bands with both “low” and high-𝑗 intrinsic structures in the 𝑁 = 151 isotones of Pu, Cm, Cf, and No, thereby distinguishing between the alignments of neutron versus proton pairs through “blocking” effects. In this way, the alignment of 𝑗 15/2 neutrons can be clearly identified for the first time. The protons and neutrons begin aligning at a very similar frequency. The contribution of 𝑗 15/2 neutrons to the total alignment is found to grow with increasing 𝑍 compared to 𝑖 13/2 protons. To explain these observations, it is necessary to adopt a self-consistent set of single-particle energies corresponding to the nuclear shape that minimizes the mass. The shape description needs to include high-order deformations up to at least 𝛽 6 .

A ≥ 220↗

DOE OSTI2025

An update to the Sandia method for creating Typical Meteorological Years from a limited pool of calendar years

Typical Meteorological Years (TMYs) are essential for the efficient evaluation of energy system performance. Ideally, 30 years of weather data are required to generate TMYs, but significantly fewer years are typically available due to practical limitations. To address this issue, an update to the Sandia method was developed, referred to as the Argonne method, to create TMYs from a limited number of years. Furthermore, this method enhances candidate diversity by systematically shifting original candidate months forward or backward by specific days, creating an expanded pool of candidates. The effectiveness of the Argonne method was validated through statistical testing, comparison of monthly average weather parameters, and numerical simulations. The results demonstrate a high probability of identifying at least one shifted month whose cumulative distribution functions of weather parameters closely align with long-term distributions. In 67 % of all comparisons, the monthly average weather parameters in TMYs generated using the Argonne method exhibit better agreement with long-term averages than TMY3. Moreover, in 74 % of the 318 building simulation cases, the Argonne method outperforms TMY3 in estimating long-term average building heating and cooling demands. Therefore, the Argonne method effectively diversifies the candidate pool and produces typical years that provide more accurate estimations of long-term averages compared to TMY3 when only a limited pool of calendar years (10 years or fewer) is available.

Building energy modeling↗