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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 1,009 records · Page 56
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Salt-Induced Polymorphs Observed in Colloidal Single Crystals

Polymorphs are solid materials with the same chemical composition but different crystallographic structures. A unique aspect of polymorphs is that they exhibit different physical properties, such as solubility, melting point, density, color, hardness, and bioavailability. Here, we synthesized polymorphs of colloidal crystals engineered with DNA by slow-cooling gold nanoparticle-core programmable atom equivalents (PAEs, particles with DNA sequences that control their bonding characteristics) under salt concentrations ranging from 0.5 to 4 M NaCl. This approach yielded a diverse set of single-crystalline phases with cubic, tetragonal, and hexagonal lattice symmetries. The structural transitions observed here arise solely from the modulation of interparticle repulsion via ionic strength and thermal processing. Notably, in certain cases, we observed diffusionless phase transformations, wherein the superlattices evolve from cubic to lower-symmetry tetragonal lattices. By tuning the thermal stability and salt concentration, we captured intermediate, metastable body-centered tetragonal structures during the slow-cool process, indicating that subtle changes in free energy can direct crystallization to low-symmetry phases. In conclusion, this study demonstrates that thermal and ionic parameters can be tuned to access and stabilize colloidal crystal polymorphs with emergent structures and interesting functional properties.

Colloidal crystallization↗
DOE OSTI2025

Autonomous Synthesis and Inverse Design of Electrochromic Polymers with High Efficiency and Accuracy

Here, the design and synthesis of functional polymers, aimed at targeted properties through specific structures, have long been challenged by their complex and often nonlinear structure–property relationships. Key processes, including knowledge accumulation for predictive design and experimental refinement and validation, are traditionally labor-insensitive and time-consuming, making it difficult to balance accuracy and efficiency. Here, we introduce an accelerated, autonomous system for the on-demand synthesis of electronic polymers that achieves the desired electrochromic functionality with high accuracy and efficiency. Our approach leverages large language model-assisted data mining, a physics-informed copolymer machine learning model, and an AI-driven autonomous robotic workflow in the Polybot lab. Within 72 h, Polybot autonomously synthesized electrochromic polymers (ECPs) with targeted, previously-unreported color values, including green polymers with specific absorption profiles, precisely fine-tuning copolymer structures with a 5% step size in comonomer composition within a three-monomer system. A publicly accessible ECP informatics database has also been created to foster knowledge exchange.

AI-driven Robotic Lab↗
DOE OSTI2026

Surface-Functionalized, Two-Dimensional Polymer Electrochromic Layers as Ultrafast, Multi-State Infrared Optical Gates

Electrochromic devices have widespread application potential, but the currently available switching speeds limit broad real-world implementation of this technology. Here, we report surface-engineered two-dimensional polymers with ionophilic pores that offer unprecedented switching speeds in solid-state, two-terminal, electrochromic devices. In particular, we demonstrate that a crystalline donor–acceptor 2DP functionalized with ethylene glycol oligomers exhibits multistate infrared absorption that is 4× faster (t c = 320 ms) with 3× coloration efficiency (491 cm 2 C –1 ) compared to an alkyl functionalized 2DP constructed from the same chromophores. The functionalized nanoporous surfaces enable rapid switching in these materials under either oxidative or reductive conditions, allowing us to access a range of robust, stable optical responses in a single electrochromic layer. These attributes led us to leverage surface-functionalized 2DPs as multistate infrared logic gates. Collectively, this work demonstrates that surface engineering of nanoporous crystalline lattices is a promising approach to co-optimize the electronic and ionic conductivities required to achieve rapidly switchable electrochromic layers. Beyond speed and efficiency, the demonstration of multistate infrared characteristics shows that electrochromic frameworks are useful in integrated optoelectronic circuits. This positions surface-engineered 2DPs as improved electrochromic coatings and a new material platform for photonic information processing and adaptive devices.

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

Pressure-Induced Stabilization of Terbium(IV) in CsTb(CrO 4 ) 2 Characterized by X-ray Absorption Spectroscopy

Single crystals of CsTb(CrO 4 ) 2 and CsDy(CrO 4 ) 2 , where the lanthanide metals are in the trivalent state under ambient conditions, have been investigated under high-pressure conditions on the gigapascal scale utilizing a diamond anvil cell. These compounds were characterized by single-crystal X-ray diffraction in addition to high-pressure solid-state UV-vis-NIR spectroscopy, Raman spectroscopy, and Tb L 3 -edge highenergy- resolution fluorescence-detected X-ray absorption near-edge structure (HERFD-XANES). The high-pressure UV-vis-NIR spectra reveal strong broadening of the metal-to-ligand charge transfer band to lower energies, associated with a visible color change from yellow to dark red/black. Clear evidence for the stabilization of Tb 4+ under high pressure is provided by the appearance of a second edge feature characteristic of Tb 4+ , starting at 19.62 GPa in the high-pressure L 3 -edge HERFD-XANES at around 7528 eV. This represents the first example of Tb 4+ being stabilized by high pressure and expands upon the limited chemistry of terbium in the tetravalent state.

Anions↗
DOE OSTI2020

Chemical influence of ammonia on suppressing soot formation pathways

There is interest in mixing ammonia (NH3) with hydrocarbons, as this decreases overall CO2 emissions from the fuel mixture when burned. Co-firing NH3 with hydrocarbons like methane (CH4) also enables stable combustion over a larger set of operating conditions in engines and gas turbines than firing only NH3 permits. When NH3 is co-fired with hydrocarbons, the influence of NH3 on soot formation chemistry becomes relevant. In this work, soot concentrations in laminar nonpremixed co-flow flames of NH3/CH4 and N2/CH4 were analyzed using color-ratio pyrometry. The concentrations of combustion species (CH4, CO2, H2O, O2, C2H2, C6H6, HCN) across the different flames were also determined using on-line electron-impact mass spectrometry. The flames were also interrogated with 2D CFD simulations, which employ a detailed chemical mechanism tailored to capturing fuel-nitrogen chemistry. Addition of NH3 to CH4 flames was found to decrease soot concentrations more significantly than N2-addition (Fig. 1). The NH3/CH4 flames were found to have higher flame temperatures than the N2/CH4 flames, implying the suppression of soot afforded by NH3 is due to a chemical influence of NH3, as opposed to thermal or dilution effects. Based on experimental and simulated soot volume fractions and species concentrations, soot formation pathways affected by NH3 are postulated.

10 SYNTHETIC FUELS↗
DOE OSTI2019

Inertial Effects During the Process of Supercritical CO 2 Displacing Brine in a Sandstone: Lattice Boltzmann Simulations Based on the Continuum-Surface-Force and Geometrical Wetting Models

Inertial effects during the process of supercritical CO 2 displacing brine in porous media may not be negligible according to recent studies. Capturing the inertial effects of the physical CO 2 -brine system imposes a requirement on the grid resolution and viscosity to surface tension ratio for pore-scale simulations, which some commonly used simulators may not be able to meet. To fulfill the parameter requirement, we combine the continuum-surface-force based color-gradient lattice Boltzmann (LB) multiphase model and the geometrical wetting model and extend the model to 3D under the multiple-relaxation-time framework. We validate the model via simple benchmarks which show significant improvement over the traditional models. Furthermore, we perform 3D drainage simulations in a heterogeneous micromodel where the simulation result agrees well with experimental data, while our previous work fails to reproduce certain displacement patterns in the experiment due to the use of a traditional LB model that cannot fulfill the parameter requirement. Finally, we perform high-fidelity 3D drainage simulations to study the inertial effects in a Bentheimer sandstone sample. These findings show that stronger inertial effects generally help develop more CO 2 flow pathways for the same capillary number which results in higher CO 2 saturation, consistent with the micromodel results. The phenomena can be found in both low and high capillary number cases, indicating that the inertial effects are not dependent on the mean velocity. In addition, the change of the invasion patterns is not proportional to the change of inertial effects, thus exhibiting threshold behavior.

58 GEOSCIENCES↗
DOE OSTI2021

Spontaneous imbibition in a square tube with corner films: theoretical model and numerical simulation

Spontaneous imbibition in an angular tube with corner films is a fundamental problem in many scientific and engineering processes. In this paper, a modified interacting capillary bundle model is developed to describe the liquid imbibition dynamics in a square tube with corner films. The square tube is decomposed into several interacting sub-capillaries and the local capillary pressure in each sub-capillary is derived based on the specific shape of its meniscus. The conductance of each sub-capillary is calculated using single-phase lattice Boltzmann simulation. The modified interacting capillary bundle model and color-gradient lattice Boltzmann method are used to simulate the liquid imbibition dynamics in the square tube with different fluid properties. The predictions by the modified interacting capillary bundle model match well with the lattice Boltzmann simulation results for different conditions, demonstrating the accuracy and robustness of the interacting capillary bundle model to describe the imbibition dynamics with corner films. In addition, the interacting capillary bundle model is helpful to investigate the mechanisms during spontaneous imbibition and the influences of fluid viscosity, surface tension, wetting phase contact angle and gravity on imbibition dynamics. Finally, a universal scaling law of imbibition dynamics for the main meniscus is developed and the scaling law for arc meniscus is also analyzed.

42 ENGINEERING↗
DOE OSTI2022

Sediment Records Shed Light on Drivers of Decadal Iron Concentration Increase in a Boreal Lake

Increasing iron (Fe) concentrations are found in lakes on a wide geographical scale but exact causes are still debated. The observed trends might result from increased Fe loading from the terrestrial catchment, but also from changes in how Fe distributes between the water column and the sediments. To get a better understanding of the causes we investigated whether there has been any change in the sediment formation of Fe sulfides (FeS) as an Fe sink in response to declining atmospheric sulfur (S) deposition during recent decades. For our study, we chose Lake Bolmen in southern Sweden, a lake for which we confirmed that Fe concentrations in the water column have strongly increased along with water color during 1966–2018. Our investigations showed that Fe accumulation and speciation varied independently of S accumulation patterns in the Lake Bolmen sediment record. Thus, we were not able to relate the positive trend in Fe concentrations to reduced FeS binding in the sediments. Furthermore, we found that Fe accumulation rates increased along with lake water Fe concentrations, indicating that increased catchment loading rather than a change in the distribution between the sediments and the water column has driven the increase in Fe concentrations. The increased loading may be due to land-use change in the form of an extensive expansion of coniferous forest during the past century. Altered forest management practices and increased precipitation may have led to enhanced weathering and erosion of organic soil layers under aging coniferous forest.

58 GEOSCIENCES↗
DOE OSTI2023

Blowing Snow at McMurdo Station, Antarctica During the AWARE Field Campaign: Multi-Instrument Observations of Blowing Snow

In polar regions, blowing snow (BLSN) can play a substantial role in regional thermodynamics and radiation properties. The extent of the impact depends upon the depth of the BLSN layer, a property that is difficult to measure and not well understood. The West Antarctic Radiation Experiment (AWARE) Field Campaign saw the deployment of a large suite of observational instruments to McMurdo Station, Antarctica, allowing for in-depth investigation of BLSN. During the year of the campaign, BLSN occurred ~7.4% of the time. In this study, additional remote sensing observations are used to supplement an existing ceilometer-based BLSN characterization algorithm creating a multi-instrument (MI) depth estimation algorithm to yield layer depths with more certainty. Backscatter coefficient and linear depolarization ratios from the micropulse and high spectral resolution lidar (HSRL) are incorporated along with color ratio derived from HSRL backscatter and Ka-band radar reflectivity observations. This provided estimates of BLSN depth that were less impacted by noise/artifacts in any one set of observations. When applied to the data from AWARE, the MI algorithm yielded an average depth of 168.2 m with ~60% of plumes less than 200 m in depth. Events occurring with precipitation saw the most value in the additional instruments, with the suite of observations allowing for more separation of BLSN particles from fallstreaks.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2023

Chip-integrated metasurface full-Stokes polarimetric imaging sensor

Abstract Polarimetric imaging has a wide range of applications for uncovering features invisible to human eyes and conventional imaging sensors. Chip-integrated, fast, cost-effective, and accurate full-Stokes polarimetric imaging sensors are highly desirable in many applications, which, however, remain elusive due to fundamental material limitations. Here we present a chip-integrated Meta surface-based Full-Stokes Polar imetric Im aging sensor (MetaPolarIm) realized by integrating an ultrathin (~600 nm) metasurface polarization filter array (MPFA) onto a visible imaging sensor with CMOS compatible fabrication processes. The MPFA is featured with broadband dielectric-metal hybrid chiral metasurfaces and double-layer nanograting polarizers. This chip-integrated polarimetric imaging sensor enables single-shot full-Stokes imaging (speed limited by the CMOS imager) with the most compact form factor, records high measurement accuracy, dual-color operation (green and red) and a field of view up to 40 degrees. MetaPolarIm holds great promise to enable transformative applications in autonomous vision, industry inspection, space exploration, medical imaging and diagnosis.

47 OTHER INSTRUMENTATION↗
DOE OSTI2024

Tantalum pentoxide: a new material platform for high-performance dielectric metasurface optics in the ultraviolet and visible region

Dielectric metasurfaces, composed of planar arrays of subwavelength dielectric structures that collectively mimic the operation of conventional bulk optical elements, have revolutionized the field of optics by their potential in constructing high-efficiency and multi-functional optoelectronic systems on chip. The performance of a dielectric metasurface is largely determined by its constituent material, which is highly desired to have a high refractive index, low optical loss and wide bandgap, and at the same time, be fabrication friendly. Here, we present a new material platform based on tantalum pentoxide (Ta 2 O 5 ) for implementing high-performance dielectric metasurface optics over the ultraviolet and visible spectral region. This wide-bandgap dielectric, exhibiting a high refractive index exceeding 2.1 and negligible extinction coefficient across a broad spectrum, can be easily deposited over large areas with good quality using straightforward physical vapor deposition, and patterned into high-aspect-ratio subwavelength nanostructures through commonly-available fluorine-gas-based reactive ion etching. We implement a series of high-efficiency ultraviolet and visible metasurfaces with representative light-field modulation functionalities including polarization-independent high-numerical-aperture lensing, spin-selective hologram projection, and vivid structural color generation, and the devices exhibit operational efficiencies up to 80%. Our work overcomes limitations faced by scalability of commonly-employed metasurface dielectrics and their operation into the visible and ultraviolet spectral range, and provides a novel route towards realization of high-performance, robust and foundry-manufacturable metasurface optics.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Self-aligned heterogeneous quantum photonic integration

Integrated quantum photonics holds significant promise for scalable photonic quantum information processing, quantum repeaters, and quantum networks, but its development is hindered by the mismatch between materials hosting high-quality quantum emitters and those compatible with mature photonic technologies. Heterogeneous integration offers a potential solution to this challenge, yet practical implementations have been limited by inevitable insertion losses at material interfaces. Here, we present a self-aligned heterogeneous quantum photonic integration approach that enables near-unity coupling efficiency at the interface. To showcase our approach, we demonstrate Purcell enhancement of a silicon vacancy (SiV) center in diamond induced by a heterogeneous photonic crystal cavity defined by titanium dioxide (TiO 2 ), as well as optical spin control and readout via a TiO 2 photonic circuit. We further show that, when combined with inverse photonic design, our approach enables efficient and broadband collection of single photons from a color center into a heterogeneous waveguide. Our approach is not restricted to SiV centers or TiO 2 ; it has the potential to be broadly applied to integrate diverse solid-state quantum emitters with thin-film photonic devices where conformal deposition is possible. Together, these results establish a practical route to scalable quantum photonic integrated circuits that combine high-quality quantum emitters with technologically mature photonic platforms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Non-equilibrium signal integration in hydrogels

Abstract Materials that perform complex chemical signal processing are ubiquitous in living systems. Their synthetic analogs would transform developments in biomedicine, catalysis, and many other areas. By drawing inspiration from biological signaling dynamics, we show how simple hydrogels have a previously untapped capacity for non-equilibrium chemical signal processing and integration. Using a common polyacrylic acid hydrogel, with divalent cations and acid as representative stimuli, we demonstrate the emergence of non-monotonic osmosis-driven spikes and waves of expansion/contraction, as well as traveling color waves. These distinct responses emerge from different combinations of rates and sequences of arriving stimuli. A non-equilibrium continuum theory we developed quantitatively captures the non-monotonic osmosis-driven deformation waves and determines the onset of their emergence in terms of the input parameters. These results suggest that simple hydrogels, already built into numerous systems, have a much larger sensing space than currently employed.

36 MATERIALS SCIENCE↗
DOE OSTI2021

The diversity of three-dimensional photonic crystals

Many butterflies, birds, beetles, and chameleons owe their spectacular colors to the microscopic patterns within their wings, feathers, or skin. When these patterns, or photonic crystals, result in the omnidirectional reflection of commensurate wavelengths of light, it is due to a complete photonic band gap (PBG). The number of natural crystal structures known to have a PBG is relatively small, and those within the even smaller subset of notoriety, including diamond and inverse opal, have proven difficult to synthesize. Here, we report more than 150,000 photonic band calculations for thousands of natural crystal templates from which we predict 351 photonic crystal templates – including nearly 300 previously-unreported structures – that can potentially be realized for a multitude of applications and length scales, including several in the visible range via colloidal self-assembly. With this large variety of 3D photonic crystals, we also revisit and discuss oft-used primary design heuristics for PBG materials.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2022

Orbital stability analysis and photometric characterization of the second Earth Trojan asteroid 2020 XL5

Trojan asteroids are small bodies orbiting around the L 4 or L 5 Lagrangian points of a Sun-planet system. Due to their peculiar orbits, they provide key constraints to the Solar System evolution models. Despite numerous dedicated observational efforts in the last decade, asteroid 2010 TK 7 has been the only known Earth Trojan thus far. Here we confirm that the recently discovered 2020 XL 5 is the second transient Earth Trojan known. To study its orbit, we used archival data from 2012 to 2019 and observed the object in 2021 from three ground-based observatories. Our study of its orbital stability shows that 2020 XL 5 will remain in L 4 for at least 4 000 years. With a photometric analysis we estimate its absolute magnitude to be ${H}_{r}=18.5{8}_{-0.15}^{+0.16}$, and color indices suggestive of a C-complex taxonomy. Assuming an albedo of 0.06 ± 0.03, we obtain a diameter of 1.18 ± 0.08 km, larger than the first known Earth Trojan asteroid.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2022

Filming movies of attosecond charge migration in single molecules with high harmonic spectroscopy

Electron migration in molecules is the progenitor of chemical reactions and biological functions after light-matter interaction. Following this ultrafast dynamics, however, has been an enduring endeavor. Here we demonstrate that, by using machine learning algorithm to analyze high-order harmonics generated by two-color laser pulses, we are able to retrieve the complex amplitudes and phases of harmonics of single fixed-in-space molecules. These complex dipoles enable us to construct movies of laser-driven electron migration after tunnel ionization of N 2 and CO 2 molecules at time steps of 50 attoseconds. Moreover, the angular dependence of the migration dynamics is fully resolved. By examining the movies, we observe that electron holes do not just migrate along the laser polarization direction, but may swirl around the atom centers. Our result establishes a general scheme for studying ultrafast electron dynamics in molecules, paving a way for further advance in tracing and controlling photochemical reactions by femtosecond lasers.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2022

Double-crowned 2D semiconductor nanoplatelets with bicolor power-tunable emission

Nanocrystals (NCs) are now established building blocks for optoelectronics and their use as down converters for large gamut displays has been their first mass market. NC integration relies on a combination of green and red NCs into a blend, which rises post-growth formulation issues. A careful engineering of the NCs may enable dual emissions from a single NC population which violates Kasha’s rule, which stipulates that emission should occur at the band edge. Thus, in addition to an attentive control of band alignment to obtain green and red signals, non-radiative decay paths also have to be carefully slowed down to enable emission away from the ground state. Here, we demonstrate that core/crown/crown 2D nanoplatelets (NPLs), made of CdSe/CdTe/CdSe, can combine a large volume and a type-II band alignment enabling simultaneously red and narrow green emissions. Moreover, we demonstrate that the ratio of the two emissions can be tuned by the incident power, which results in a saturation of the red emission due to non-radiative Auger recombination that affects this emission much stronger than the green one. Finally, we also show that dual-color, power tunable, emission can be obtained through an electrical excitation.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2022

Slow light in a 2D semiconductor plasmonic structure

Spectrally narrow optical resonances can be used to generate slow light, i.e., a large reduction in the group velocity. In a previous work, we developed hybrid 2D semiconductor plasmonic structures, which consist of propagating optical frequency surface-plasmon polaritons interacting with excitons in a semiconductor monolayer. Here, we use coupled exciton-surface plasmon polaritons (E-SPPs) in monolayer WSe 2 to demonstrate slow light with a 1300 fold decrease of the SPP group velocity. Specifically, we use a high resolution two-color laser technique where the nonlinear E-SPP response gives rise to ultra-narrow coherent population oscillation (CPO) resonances, resulting in a group velocity on order of 105 m/s. Our work paves the way toward on-chip actively switched delay lines and optical buffers that utilize 2D semiconductors as active elements.

42 ENGINEERING↗