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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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70 records · Page 4
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Lattice Symmetry-Guided Charge Transport in 2D Supramolecular Polymers Promotes Triplet Formation

Singlet-to-triplet intersystem crossing (ISC) in organic molecules is intimately connected with their geometries: by modifying the molecular shape, symmetry selection rules pertaining to spin-orbit coupling can be partially relieved, leading to extra matrix elements for increased ISC. As an analog to this molecular design concept, the study finds that the lattice symmetry of supramolecular polymers also defines their triplet formation efficiencies. A supramolecular polymer self-assembled from weakly interacting molecules is considered. Its 2D oblique unit cell effectively renders it as a coplanar array of 1D molecular columns weakly bound to each other. Using momentum-resolved photoluminescence imaging in combination with Monte Carlo simulations, the study found that photogenerated charge carriers in the supramolecular polymer predominantly recombine as spin-uncorrelated carrier pairs through inter-column charge transfer states. This lattice-defined recombination pathway leads to a substantial triplet formation efficiency (≈60%) in the supramolecular polymer. These findings suggest that lattice symmetry of micro-/macroscopic structures relying on intermolecular interactions can be strategized for controlled triplet formation.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Exploring the Coexistence of Spin States in [Fe(tpy-Ph) 2 ] 2+ Complexes on Au(111) Using DFT Calculations

In this work, we systematically study the electronic structure and stability of spin states of the [Fe-(tpy-ph) 2 ] 2+ molecule in both the gas phase and on a Au(111) substrate using density functional theory + U (DFT+ U ) calculations. We find that the stability of the Fe 2+ ion’s spin states predicted by the computations is significantly influenced by the Hubbard U parameter. In the gas phase, the low-spin (LS, S = 0) state is found to be energetically favorable for U (Fe) ≤ 3 eV, whereas the high-spin (HS, S = 2) state is stabilized for U (Fe) > 3 eV. Interaction with the Au(111) substrate is found to elevate the critical U for the spin-state transition to 3.5 eV. Additionally, we perform L-edge X-ray absorption spectroscopy (XAS) calculations for both HS and LS states. The calculated XAS suggests that the HS state more closely aligns with the experimental observations, indicating the potential coexistence of the HS state as the initial state during the X-ray excitation process. These findings enrich our understanding of spin-state dynamics in [Fe(tpy-Ph) 2 ] 2+ .

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

Gating Single Molecules with Counterions

We report atomic-scale gating and visualization of local charge distribution within individual rare-earth-based molecular complexes on a metallic surface. The complexes are formed by a positively charged lanthanum ion coordinated to a (pcam)3 molecule and a negatively charged counterion trapped underneath via electrostatic interactions on a Au(111) surface. Local gating is performed by adding an additional negatively charged counterion to one side of the complex, which results in the redistribution of charges within the complex and a positive shift of the frontier orbitals. This is caused by the internal Stark effect induced by the added counterion. This effect is directly captured using tunneling spectroscopy and spectroscopic mapping at 5 K substrate temperature. The polarizability of the complex is corroborated by density functional theory and analytical calculations based on experimental findings. Furthermore, the influence of charge polarization on nearby complexes is investigated in a cluster purposely assembled using three complexes, which reveals maintaining the charge states as in single complexes. These findings will enable the design of robust charged rare-earth complexes to be tailored for potential solid-state applications.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2026

Peptoid-Based Nanosheets Exhibiting Broad Antiviral Activity Against Enveloped RNA Viruses

Enveloped RNA viruses, such as Influenza A (H1N1) and Sindbis virus, pose persistent global health threats due to their high mutation rates, efficient transmission, and frequent drug resistance. By mimicking host cell membrane receptors, multivalent virus inhibitors can block viral attachment, making them promising broad-spectrum antiviral agents. However, most of existing antivirals are often limited by strain specificity, short-lived efficacy, and toxicity. Here, we introduce a broad-spectrum antiviral platform based on highly tunable and biocompatible two-dimensional nanomembranes (2DNMs) self-assembled from amphiphilic peptoids, operating via a non-genomic, mutation-insensitive mechanism. By varying peptoid sequence, we design and synthesize over twenty different 2DNMs with various surface charge and high density of viral-attachment ligands (VALs). The self-assembled architecture of these stable 2DNMs provides cooperative noncovalent multivalent binding to virus particles that result in effective inhibition of viral infection. Screening of variants identified three leads that potently suppressed Influenza A (H1N1) and Sindbis virus infection across median tissue culture infectious dose (TCID50), plaque, RT–qPCR, and immunofluorescence assays, while maintaining >90% cell viability. These nanosheets significantly reduced infectious titers, viral RNA replication, and intracellular viral protein expression, indicating inhibition at early stages of viral entry and propagation. The sequence programmability, chemical robustness, and mutation-insensitive antiviral activity distinguish 2DNMs from traditional antivirals and positions them as a versatile materials platform for antiviral coatings, protective barriers, and prophylactic biomedical applications.

Influenza A virus↗
DOE OSTI2026

Slow-Light Mid-IR Silicon Photonic Chips for NO 2 and CH 4 Gas Detection

A compact, chip-scale mid-infrared gas sensor is demonstrated, leveraging a two-dimensional photonic crystal waveguide (PCW) fabricated on a silicon-on-insulator (SOI) platform. The PCW comprises a hexagonal lattice with lattice constant a = 860 nm and hole radius r = 0.22a, incorporating a central line defect of reduced-radius holes (r s = 0.7r) to induce slow-light propagation near the photonic band edge with a group index of approximately 73, thereby enhancing light-matter interaction. The sensor operates at fundamental absorption wavelengths of 3.42 μm for nitrogen dioxide (NO 2 ) and 3.40 μm for methane (CH 4 ), utilizing the strongest molecular vibrational transitions for maximum sensitivity. Experimental validation was conducted using dynamically diluted gas mixtures generated by mass flow controllers, with signal acquisition performed by a liquid nitrogen-cooled InSb detector. For NO 2 , the sensor exhibited excellent linear response over 5–25 ppm (part per million) with coefficient of determination R 2 = 0.9934, achieving a detection limit of 210 ppb (part per billion)─representing the first reported silicon photonic-based NO 2 detection. For CH 4 , exposure to 25 ppm resulted in a 6.4% decrease in transmitted intensity, demonstrating multigas sensing capability. The CMOS-compatible fabrication process and compact 3 mm device footprint establish this SOI-PCW platform as a scalable, low-power solution for integrated mid-infrared gas sensing, with significant potential for environmental monitoring and industrial safety applications.

Crystals↗
DOE OSTI2024

Light-induced Kondo-like exciton-spin interaction in neodymium(II) doped hybrid perovskite

Abstract Tuning the properties of a pair of entangled electron and hole in a light-induced exciton is a fundamentally intriguing inquiry for quantum science. Here, using semiconducting hybrid perovskite as an exploratory platform, we discover that Nd 2+ -doped CH 3 NH 3 PbI 3 (MAPbI 3 ) perovskite exhibits a Kondo-like exciton-spin interaction under cryogenic and photoexcitation conditions. The feedback to such interaction between excitons in perovskite and the localized spins in Nd 2+ is observed as notably prolonged carrier lifetimes measured by time-resolved photoluminescence, ~10 times to that of pristine MAPbI 3 without Nd 2+ dopant. From a mechanistic standpoint, such extended charge separation states are the consequence of the trap state enabled by the antiferromagnetic exchange interaction between the light-induced exciton and the localized 4 f spins of the Nd 2+ in the proximity. Importantly, this Kondo-like exciton-spin interaction can be modulated by either increasing Nd 2+ doping concentration that enhances the coupling between the exciton and Nd 2+ 4 f spins as evidenced by elongated carrier lifetime, or by using an external magnetic field that can nullify the spin-dependent exchange interaction therein due to the unified orientations of Nd 2+ spin angular momentum, thereby leading to exciton recombination at the dynamics comparable to pristine MAPbI 3 .

36 MATERIALS SCIENCE↗
DOE OSTI2025

Incubating advances in integrated photonics with emerging sensing and computational capabilities

As photonic technologies grow in multidimensional aspects, integrated photonics holds a unique position and continuously presents enormous possibilities for research communities. Applications include data centers, environmental monitoring, medical diagnosis, and highly compact communication components, with further possibilities continuously growing. Herein, we review state-of-the-art integrated photonic on-chip sensors that operate in the visible to mid-infrared wavelength region on various material platforms. Among the different materials, architectures, and technologies leading the way for on-chip sensors, we discuss the optical sensing principles that are commonly applied to biochemical and gas sensing. Our focus is on passive optical waveguides, including dispersion-engineered metamaterial-based structures, which are essential for enhancing the interaction between light and analytes in chip-scale sensors. We harness a diverse array of cutting-edge sensing technologies, heralding a revolutionary on-chip sensing paradigm. Our arsenal includes refractive-index-based sensing, plasmonics, and spectroscopy, which forge an unparalleled foundation for innovation and precision. Furthermore, we include a brief discussion of recent trends and computational concepts, incorporating Artificial Intelligence & Machine Learning (AI/ML) and deep learning approaches over the past few years to improve the qualitative and quantitative analysis of sensor measurements.

Jain, Sourabh (ORCID:0000000279923275)↗
DOE OSTI2024

Mid-IR UAV-based sensing platform with deep learning to Identify and Quantify Gaseous Emission in Gas Flares

This report details the development and evaluation of a Mid-Infrared (Mid-IR) Unmanned Aerial Vehicle (UAV)-based sensing platform integrated with deep learning algorithms for the identification and quantification of gaseous emissions in gas flares. The project, spearheaded by Omega Optics, Inc., aimed to address environmental monitoring challenges by leveraging advanced photonic technologies and autonomous UAV operations. The research focused on designing, optimizing, and fabricating photonic crystal waveguides and grating couplers to enhance the sensitivity and accuracy of gas detection. A comprehensive drone-based system was developed, featuring a miniaturized sensor, GPS module, and microcontroller communication network for real-time gas concentration monitoring. The system's adaptive sampling algorithm, implemented using the Robot Operating System (ROS), enables autonomous detection and localization of gas emission sources. Preliminary results demonstrate the platform's capability to detect and monitor gas emissions with high precision, cost-effectiveness, and scalability. Future work will expand upon this foundation by introducing 3D wind model-based learning for dynamic environmental conditions and further enhancing the user interface and data processing algorithms to support broader environmental monitoring applications. Overall, this project represents a significant step forward in UAV-based environmental sensing technologies, offering robust solutions for detecting and mitigating the impacts of gaseous emissions on public health and safety.

47 OTHER INSTRUMENTATION↗
NASA NTRS2012

Assessment of a Bidirectional Reflectance Distribution Correction of Above-Water and Satellite Water-Leaving Radiance in Coastal Waters

Water-leaving radiances, retrieved from in situ or satellite measurements, need to be corrected for the bidirectional properties of the measured light in order to standardize the data and make them comparable with each other. The current operational algorithm for the correction of bidirectional effects from the satellite ocean color data is optimized for typical oceanic waters. However, versions of bidirectional reflectance correction algorithms specifically tuned for typical coastal waters and other case 2 conditions are particularly needed to improve the overall quality of those data. In order to analyze the bidirectional reflectance distribution function (BRDF) of case 2 waters, a dataset of typical remote sensing reflectances was generated through radiative transfer simulations for a large range of viewing and illumination geometries. Based on this simulated dataset, a case 2 water focused remote sensing reflectance model is proposed to correct above-water and satellite water-leaving radiance data for bidirectional effects. The proposed model is first validated with a one year time series of in situ above-water measurements acquired by collocated multispectral and hyperspectral radiometers, which have different viewing geometries installed at the Long Island Sound Coastal Observatory (LISCO). Match-ups and intercomparisons performed on these concurrent measurements show that the proposed algorithm outperforms the algorithm currently in use at all wavelengths, with average improvement of 2.4% over the spectral range. LISCO's time series data have also been used to evaluate improvements in match-up comparisons of Moderate Resolution Imaging Spectroradiometer satellite data when the proposed BRDF correction is used in lieu of the current algorithm. It is shown that the discrepancies between coincident in-situ sea-based and satellite data decreased by 3.15% with the use of the proposed algorithm.

LISCO(LONG ISLAND SOUND COASTAL OBSERVATORY)↗
NASA NTRS2018

Simulation Exploration Experience 2018 Overview

The Simulation Exploration Experience (SEE) joins students, industry, professional associations, and faculty together for an annual modeling and simulation (M&S) challenge. SEE champions collaborative collegiate-level modeling and simulation by providing a venue for students to work in highly dispersed inter-university teams to design, develop, test, and execute simulated missions associated with space exploration. Participating teams gain valuable knowledge, skills, and increased employability by working closely with industry professionals, NASA, and faculty advisors. This presentation gives and overview of the SEE and the upcoming 2018 SEE event.

SISO↗
NASA NTRS2025

Evolving the SpaceFOM: Lessons Learned and Future Development

For over fifty years, simulation has been a cornerstone technology for space missions. In many cases, one single simulator, developed by one team, is not enough to meet the simulation objectives. Astronaut crew training, docking, vehicle testing and complex mission planning all require several simulations to be connected and to interoperate, in order to achieve the goal of the simulation. To facilitate the development of interoperable simulations, an open standard, the SISO SpaceFOM was developed in collaboration between government, industry and academia. The standard was released in 2020. The initial release of SpaceFOM focuses on the core interoperability topics for space simulation: (i) specifying spatial data using several, well defined reference frames, (ii) managing time (including real-time, hard real-time, and as-fast-as-possible execution), (iii) composition of systems with subsystems such as space vehicles, and (iv) execution control, such as initializing, running, pausing, and terminating simulations. The initial release of SpaceFOM focuses on the core interoperability topics for space simulation: (i) specifying spatial data using several, well defined reference frames, (ii) managing time (including real-time, hard real-time, and as-fast-as-possible execution), (iii) composition of systems with subsystems such as space vehicles, and (iv) execution control, such as initializing, running, pausing, and terminating simulations. A number of requirements for the next version of SpaceFOM have been identified and proposed solutions are already under development. One key area is the object classes used for data exchange, where a richer set of classes have been proposed, based on practical use cases. For time management, the use of variable time resolutions and variable time steps is also proposed. For execution control, save and restore of simulations is considered as well as improved robustness, to handle failing components. A number of clarifications are also under consideration. This paper provides both a forward-looking view of the technical developments underway and a retrospective on the standard's evolution. The authors emphasize that prioritizing core challenges and delivering a practical first version were crucial steps. While not every idea was implemented in the initial release, the timely delivery of a functional standard enabled real-world applications, the growth of a user community, and the collection of valuable insights to shape future versions. The authors look forward to working with the next version of SpaceFOM together with the growing user community.

Simulation Interoperability↗
NASA NTRSDate not supplied

Evolving the SpaceFOM: Lessons Learned and Future Development

For over fifty years, simulation has been a cornerstone technology for space missions. In many cases, one single simulator, developed by one team, is not enough to meet the simulation objectives. Astronaut crew training, docking, vehicle testing and complex mission planning all require several simulations to be connected and to interoperate, in order to achieve the goal of the simulation. To facilitate the development of interoperable simulations, an open standard, the SISO SpaceFOM was developed in collaboration between government, industry and academia. The standard was released in 2020. The initial release of SpaceFOM focuses on the core interoperability topics for space simulation: (i) specifying spatial data using several, well defined reference frames, (ii) managing time (including real-time, hard real-time, and as-fast-as-possible execution), (iii) composition of systems with subsystems such as space vehicles, and (iv) execution control, such as initializing, running, pausing, and terminating simulations. A number of requirements for the next version of SpaceFOM have been identified and proposed solutions are already under development. One key area is the object classes used for data exchange, where a richer set of classes have been proposed, based on practical use cases. For time management, the use of variable time resolutions and variable time steps is also proposed. For execution control, save and restore of simulations is considered as well as improved robustness, to handle failing components. A number of clarifications are also under consideration. This paper provides both a forward-looking view of the technical developments underway and a retrospective on the standard's evolution. The authors emphasize that prioritizing core challenges and delivering a practical first version were crucial steps. While not every idea was implemented in the initial release, the timely delivery of a functional standard enabled real-world applications, the growth of a user community, and the collection of valuable insights to shape future versions. The authors look forward to working with the next version of SpaceFOM together with the growing user community.

FOMs↗