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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 1,027 records · Page 57
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Parsimonious Potential Energy Surface Expansions Using Dictionary Learning with Multipass Greedy Selection

Potential energy surfaces fit with basis set expansions have been shown to provide accurate representations of electronic energies and have enabled a variety of high-accuracy dynamics, kinetics, and spectroscopy applications. The number of terms in these expansions scales poorly with system size, a drawback that challenges their use for systems with more than similar to 10 atoms. A solution is presented here using dictionary learning. Subsets of the full set of conventional basis functions are optimized using a newly developed multipass greedy regression method inspired by forward and backward selection methods from the statistics, signal processing, and machine learning literatures. Here, the optimized representations have accuracies comparable to the full set but are 1 or more orders of magnitude smaller, and notably, the number of terms in the optimized multipass greedy expansions scales approximately linearly with the number of atoms.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Transient Mesoscopic Immiscibility, Viscosity Anomaly, and High Internal Pressure at the Semiconductor–Metal Transition in Liquid Ga 2 Te 3

Gallium tellurides appear to be promising phase-change materials (PCMs) of the next generation for brain-inspired computing and reconfigurable optical metasurfaces. They are different from the benchmark PCMs because of sp 3 gallium hybridization in both cubic Ga 2 Te 3 and amorphous pulsed laser deposition (PLD) films. Liquid Ga 2 Te 3 also shows a viscosity η(T) anomaly just above melting when η(T) first increases and only then starts decreasing. We used high-energy X-ray diffraction to observe a transient mesoscopic immiscibility that suggested dense metallic liquid droplets in a semiconducting melt. The η(T) shape was consistent with this finding. A vanishing first sharp diffraction peak that also shifts to a higher Q indicates a high internal pressure in the metallic melt, which produces a remarkable asymmetry of the Ga–Te nearest neighbor distances and is reminiscent of high-pressure rhombohedral Ga 2 Te 3 . Finally, the observed phenomena provide a realistic scenario for a fast, multilevel SET–RESET response, which also unravels similar trends in the purported density-driven liquid polyamorphism of water, phosphorus, sulfur, and other materials.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Emulating Quantum Entangled Biphoton Spectroscopy Using Classical Light Pulses

We show that for a class of quantum light spectroscopy (QLS) experiments using n = 0, 1, 2, ··· classical light pulses and an entangled photon pair (a biphoton state) where one photon acts as a reference without interacting with the matter sample, identical signals can be obtained by replacing the biphotons with classical-like coherent states of light, where these are defined explicitly in terms of the parameters of the biphoton states. An input-output formulation of quantum nonlinear spectroscopy is used to prove this equivalence. We demonstrate the equivalence numerically by comparing a classical pump–quantum probe experiment with the corresponding classical pump–classical probe experiment. This analysis shows that understanding the equivalence between entangled biphoton probes and carefully designed classical-like coherent state probes leads to quantum-inspired classical experiments that yield equivalent signals and provides insights for the future design of QLS experiments that could provide a true quantum advantage.

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

Protein-Mimetic Self-Assembly with Synthetic Macromolecules

Protein-mimetic amphiphiles have significant promise as a platform to access the complex functions of natural biological materials and incorporate the tunability and environmental resilience of synthetic materials. The fields of polymer chemistry and chemical biology have concurrently approached the development of biomimetic amphiphiles with materials ranging from random amphiphilic copolymers to peptide–lipid conjugates. In this Perspective, we incorporate strategies from diverse chemical arenas for controlling assembled morphologies and dynamics of protein-mimetic synthetic macromolecules. An overview of significant advances in peptide amphiphiles and single-chain polymer nanoparticles provides the foundation for comparing recent advances in the implementation of multiple intermolecular interactions and computational strategies to fine-tune the assembled structures. We aim to bridge these fields, combining insights from multiple disciplines to inspire new approaches for the development of protein-mimetic materials, as these assemblies have far-reaching applications including in the development of new sensors, catalysts, and therapeutics.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Cation–Ligand Interactions Dictate Salt Partitioning and Diffusivity in Ligand-Functionalized Polymer Membranes

Membranes are an attractive alternative to current thermal separations due to their scalability and energy efficiency in desalinating water. Unfortunately, many of the conventional membrane materials available today are unable to differentiate between ionic solutes, especially alkali cations, compromising their use in ion–ion separations. Inspired by the ion-specific interactions exhibited by biological ion channels, recent research efforts have focused on synthesizing and characterizing new polymeric materials that incorporate ligands into polymer networks to bias solubility and/or diffusivity of one cationic species over another. Despite these efforts, little is known about the influence of incorporating ligands into polymer membranes on solubility and diffusivity of the complexing species. In this study, we first build a qualitative model of salt partitioning, diffusivity, and permeability in generic cation-complexing ligand-functionalized polymer membranes. Next, to validate our model and hypotheses, we perform atomistic molecular dynamics simulations of a 12-crown-4-functionalized membrane in the presence of alkali halide salts at low concentration. Generally, cation complexation enhances cation solubility but decreases diffusivity. Interestingly, the reduction in diffusivity is predicted to be larger than the enhancement in solubility for materials which operate by the mechanisms proposed in our physical picture, ultimately resulting in a reduction in the permeability of the selectively complexing ion.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Precise Linker Length and Dynamic Bond Exchange Control Penetrant Diffusion in Dense Vitrimers

Polymer networks with dynamic covalent bonds have been investigated for their self-healing ability, recyclability, and potential as more sustainable materials. Recent results have indicated that in some cases, bond exchange can enhance the transport of penetrants in dense networks, pointing to their potential for separations of membranes. Here, imine dynamic bonds in ethylene oxide (EO) networks with precise linker lengths were synthesized to investigate the transport of N,N′-bis(2,5-di-tert-butylphenyl)-3,4,9,10-perylenedicarboximide (BTBP), a large, anisotropic dye molecule. Networks with mesh sizes smaller than, comparable to, and greater than the size of the penetrant axes were investigated to probe the effects of bond exchange and network confinement on transport. Mesh sizes, which ranged from 0.5 to 1.62 nm, were determined from shear rheology, glass transitions by calorimetry, and probe diffusion coefficients by fluorescence recovery after photobleaching. Permanent networks with identical EO chain lengths were prepared as control samples, and up to a 3 orders of magnitude increase in diffusion coefficient is observed in the dynamic systems for short linkers containing 13 backbone atoms. The longest linkers with 71 backbone atoms show no difference between the permanent and dynamic networks. Linkers shorter than 11 backbone atoms, corresponding to a mesh size smaller than the penetrant small axis, diffusion is no longer observable on the experimental time scale, indicating a sharp cutoff attributed to the precise linkers and narrow mesh size distribution. The dynamic imine exchange time scales were compared to the diffusive hopping times of penetrants and indicate that exchange can occur during a diffusive displacement. Furthermore, these findings provide insights into the factors affecting penetrant transport in dense polymers and inspire the development of next-generation selective polymer membranes.

Diffusion↗
DOE OSTI2025

Bottom-Up Simulation, Reconstruction, and Quantification of Macromolecule Sequences from Experimental Polymerizations

Motivated by the canonical sequence–structure–function paradigm, tools to characterize chemical patterning in natural biomacromolecules, from proteins to nucleic acids, have grown exponentially in recent years. However, analogous strategies for synthetic macromolecules remain in nascent stages, complicated by sequence polydispersity and analytical limitations. To address this, we have developed a comprehensive and open-source Python package, PRISM (polymer rate insights and sequence modeling), an end-to-end workflow that provides a path from experimental kinetics measurements to quantitative and qualitative metrics for describing chemical patterning in stochastic polymers. First, a numerical integration strategy was constructed to simulate and fit experimental data from reversible addition–fragmentation chain transfer (RAFT) polymerization kinetics, enabling the facile estimation of relevant reactivity ratios. These ratios were then used in a mechanism-specific stochastic kinetic simulation strategy to simulate sequence ensembles corresponding to model systems spanning experimental copolymers, classes of statistical polymers (e.g., alternating, block, and gradient), and multiblock copolymers. Lastly, inspired by sequence homology metrics from bioinformatics, we introduce visualization strategies and quantitative metrics to facilitate comparisons of different sequence ensembles. As the sequence–structure–function paradigm becomes increasingly central in de novo design of synthetic macromolecules, this toolkit provides a first step toward accurate and representative sequence description and featurization.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Toughening by Nanodroplets: Polymer–Droplet Biocomposite with Anomalous Toughness

The development of new polymer composites is highly dependent on the design of novel fillers that can bring more benefits in the design and control of structure–property–function than conventional solid particles. Here, inspired by the unique coupling structures of tough mussel byssus, we employ nanodroplets of high-boiling-point oligomers as the liquid filler to fabricate a new class of polymer–droplet composites (PDCs). The combination of nanodroplets and chain end/tail modifier in PDCs finally generates soft-coupling structures with chain ends coupled by the nanodroplets. With this strategy, brittle poly(lactic acid) is successfully transformed into a tough bioplastic with toughness improved by over 2000% via a minimal amount of the modifiers (1.5 wt %). Moreover, the composites show unexpected speed-enhanced energy absorption capability. A soft-coupling toughening mechanism is further proposed for the first time to understand the PDCs’ mechanical properties. This work also indicates the potential of nanodroplets as a new tool for tuning the mechanical properties and even functions of polymer composites.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Precise Colloidal Plasmonic Photocatalysts Constructed by Multistep Photodepositions

Natural photosynthesis relies on a sophisticated charge transfer pathway among multiple components with precise spatial, energetic, and temporal organizations in the aqueous environment. It continues to inspire and challenge the design and fabrication of artificial multicomponent colloidal nanostructures for solar-to-fuel conversion. Herein, we introduce a plasmonic photocatalyst synthesized with colloidal methods with five integrated components including cocatalysts installed in orthogonal locations. The precise deposition of individual inorganic components on an Au/TiO 2 nanodumbell nanostructure is enabled by photoreduction and photo-oxidation, which selectively occurs at the TiO 2 tip sites and Au lateral sites, respectively. Under visible-light irradiation, the photocatalyst exhibited activity of oxygen evolution from water without scavengers. Here, we demonstrate that each component is essential for improving the photocatalytic performance. In addition, mechanistic studies suggest that the photocatalytic reaction requires combining the hot charge carriers derived from exciting both the d-sp interband transition and the localized surface plasmon resonance of Au.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2023

Design of Atomic Ordering in Mo 2 Nb 2 C 3 T x MXenes for Hydrogen Evolution Electrocatalysis

The need for novel materials for energy storage and generation calls for chemical control at the atomic scale in nanomaterials. Ordered double-transition-metal MXenes expanded the chemical diversity of the family of atomically layered 2D materials since their discovery in 2015. However, atomistic tunability of ordered MXenes to achieve ideal composition-property relationships has not been yet possible. In this study, we demonstrate the synthesis of Mo 2+α Nb 2-α AlC 3 MAX phases (0 ≤ α ≤ 0.3) and confirm the preferential ordering behavior of Mo and Nb in the outer and inner M layers, respectively, using density functional theory, Rietveld refinement, and electron microscopy methods. We also synthesize their 2D derivative Mo 2+α Nb 2-α C 3 T x MXenes and exemplify the effect of preferential ordering on their hydrogen evolution reaction electrocatalytic behavior. In conclusion, this study seeks to inspire further exploration of the ordered double-transition-metal MXene family and contribute composition-behavior tools toward application-driven design of 2D materials.

2D materials↗
DOE OSTI2024

Localized Plasmonic Heating for Single-Molecule DNA Rupture Measurements in Optical Tweezers

To date, studies on the thermodynamic and kinetic processes that underlie biological function and nanomachine actuation in biological- and biology-inspired molecular constructs have primarily focused on photothermal heating of ensemble systems, highlighting the need for probes that are localized within the molecular construct and capable of resolving single-molecule response. Here we present an experimental demonstration of wavelength-selective, localized heating at the single-molecule level using the surface plasmon resonance of a 15 nm gold nanoparticle (AuNP). Our approach is compatible with force-spectroscopy measurements and can be applied to studies of the single-molecule thermodynamic properties of DNA origami nanomachines as well as biomolecular complexes. We further demonstrate wavelength selectivity and establish the temperature dependence of the reaction coordinate for base-pair disruption in the shear-rupture geometry, demonstrating the utility and flexibility of this approach for both fundamental studies of local (nanometer-scale) temperature gradients and rapid and multiplexed nanomachine actuation.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2025

Boosting Tin Perovskite Solar Cell Performance via Light-Induced Interface Doping

Continuous breakthroughs have been achieved in the photoelectric conversion efficiency (PCE) of tin-based perovskite solar cells (TPSCs) in recent years. Inspired by performance improvements observed during device storage, we identified beneficial light-induced interface doping (LIID) in the TPSCs. In situ analyses using X-ray photoelectron spectroscopy and ultraviolet photoelectron spectroscopy reveal that ion migration and oxidation at the interface induce beneficial doping effects, enhancing carrier transport and significantly boosting device performance. By implementing specific illumination techniques or maximum power point tracking (MPPT) methods to achieve LIID, we increased the open-circuit voltage while maintaining a high short-circuit current, reaching a PCE of up to 14.91%. Furthermore, this efficiency was sustained at 70% of its maximum value after nearly 900 h of continuous operation. Our study introduces a novel approach to addressing energy band mismatch, paving the way for improved efficiency in tin-based perovskite solar cells.

Sun, Mulin↗
DOE OSTI2025

Nanoscale Tracking of the High-Temperature Spin-State Transition in LaCoO 3

The high-temperature spin and electronic transitions in LaCoO 3 have recently been leveraged to create neuromorphic (brain-inspired) devices. While these devices have shown the potential for impactful functionality in next-generation computing systems, the nanoscale dynamics of the spin and electronic transitions that underlie their operation are not well understood. Inhomogeneities related to interfaces, electrode contacts, strain, and crystal defects can all affect device performance, making nanoscale characterization of the transitions essential for producing consistent and reliable devices. Here, we demonstrate the first nanoscale in situ measurement of the spin transition in LaCoO 3 at device-relevant temperatures (25–325 °C) over length scales of tens of nanometers using STEM-EELS. This measurement is enabled by an Al 2 O 3 coating, which prevents unwanted reduction of the LaCoO 3 specimen at high temperature and vacuum. The detailed understanding of LaCoO 3 transition dynamics enabled by such measurements will be crucial for optimizing LaCoO 3 -based neuromorphic devices and increasing reliability for real-world application.

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

Gate-All-Around Nanowire Field-Effect Transistors: A Historical Perspective

The development of transistor architectures, evolving from 2D planar metal-oxide-semiconductor field-effect transistors (MOSFETs) to FinFETs and then to gate-all-around nanowire (GAANW) FETs, plays a crucial role in downscaling technology nodes in the semiconductor industry. This perspective reviews the concept of MOSFETs and summarizes this historical development with particular emphasis on GAANW transistors due to their importance in next-generation technology for nodes below 3 nm. Specifically, the concept of GAANW transistors and their advantages over planar and FinFET devices for further scaling are presented, along with a discussion of their transition from early conceptual ideas to laboratory demonstrations and, ultimately, industrial adoption. Furthermore, potential solutions, such as complementary FETs (CFETs) and 2D semiconductor-based FETs, and their associated challenges for the future generation, known as the Angstrom Era, are discussed in a technological roadmap. In conclusion, this perspective may inspire both industry and academia in future research directions for realizing the Angstrom Era.

gate-all-around transistors↗
DOE OSTI2022

Penta-SiCN: A Highly Auxetic Monolayer

We report the negative Poisson’s (NPR) ratio in a two-dimensional (2D) material is a counterintuitive mechanical property that facilitates the development of nanoscale devices with sophisticated functionality. Inspired by the peculiar buckled lower-symmetric, trilayered geometry of pentagonal monolayers, we theoretically predict penta-SiCN, a ternary auxetic metallic monolayer with highly tunable NPR. The penta-SiCN is structurally, thermally, dynamically, and mechanically stable, and sustainable at and beyond room temperature with experimental feasibility. It possesses nontrivial geometrical and mechanical isotropy and relatively moderate thickness. Remarkably, the shorter and quasi sp3-hybridized C–N bond and the rigidity against the strain allow the monolayer to possess a high value of NPR (-0.136), even higher than that of black phosphorene, extendable up to -0.639 by 4% of biaxial stretching. On the other hand, the 2D Young’s modulus of 129.88 N/m decreases to 41.34 N/m at equivalent stretching, indicating relative softening and flexibility. Interestingly, a buckled-to-planar phase transition is identified at 10% biaxial strain before it suffers the fracture at 16%. Additionally, the strong optical anisotropy, absorbance (up to 6.51 x 105 cm -1 ), and presence of plasmon frequency demonstrate its potential application in optomechanical and plasmonics.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Harnessing the Second-Order Metal−Insulator Transition for Neuromorphic Computing

Vanadium oxides are widely studied phase change materials for brain-inspired computing architectures. Systems like VO 2 and V 2 O 3 exhibit first-order metal−insulator transitions (MITs) with hysteresis and percolative switching, increasing stochasticity and device variability. Here, we focus on the less explored Magnéli phase V 4 O 7 , which undergoes a continuous, non-hysteretic, second-order MIT. This surprisingly enables highly reproducible volatile resistive switching in spiking-neuron-type devices. We synthesize V 4 O 7 films, characterize their structural and transport properties, and demonstrate voltage and current-driven threshold switching with electrothermal feedback. In a Pearson–Anson oscillator, V 4 O 7 devices produce stable, tunable spiking across 20–200 kHz, with consistent operation among multiple devices. We introduce a numerical analog leaky-integrate-and-fire (aLIF) model that captures waveform shapes and their dependence on load resistance, temperature, and voltage. Furthermore, these findings suggest that second-order MIT materials like V 4 O 7 are promising for deterministic, scalable spiking neuron arrays for neuromorphic computing.

V4O7↗
DOE OSTI2020

Sputtered p-Type Cu x Zn 1– x S Back Contact to CdTe Solar Cells

As thin-film cadmium telluride (CdTe) solar cells gain prominence, one particular challenge is optimizing contacts and their interfaces to transfer charge without losses in efficiency. Back contact recombination is still significant and will prevent CdTe solar technology from reaching its full potential in device efficiency, and transparent back contacts have not been developed for bifacial solar technology or multijunction solar cells. To address these challenges, here we investigate sputtered Cu x Zn 1– x S as a p-type semi-transparent back contact material to thin-film polycrystalline CdTe solar cells at Cu concentrations x = 0.30, 0.45, and 0.60. This material is selected for its high hole conductivity (160–2120 S cm –1 ), wide optical band gap (2.25–2.75 eV), and variable ionization potential (approximately 6–7 eV) that can be aligned to that of CdTe. We report that without device optimization, CdTe solar cells with these Cu x Zn 1– x S back contacts perform as well as control cells with standard ZnTe:Cu back contacts. We observe no reduction in external quantum efficiency, low contact barrier heights of approximately 0.3 eV, and carrier lifetimes on par with those of baseline CdTe. These cells are relatively stable over one year in air, with V OC and efficiency of the x = 0.30 cell decreasing by only 1 and 3%, respectively. Using scanning electron microscopy and scanning transmission electron microscopy to investigate the Cu x Zn 1– x S/CdTe interface, we demonstrate that the Cu x Zn 1– x S layer segregates into a bilayer of Cu-Te-S and Zn-Cd-S, and thermodynamic reaction calculations support these findings. Despite its bilayer formation, the back contact still functions well. This investigation explains some of the physical mechanisms governing the device stack, inspires future work to understand interfacial chemistry and charge transfer, and elicits optimization to achieve higher-efficiency CdTe cells.

14 SOLAR ENERGY↗
DOE OSTI2021

Disordered TiO x –SiO x Nanocatalysts Using Bioinspired Synthetic Routes

Metal oxide nanomaterials have increasing significance and broad applications in catalysis, ranging from support materials to active catalysts. Here, we have demonstrated a facile synthetic strategy to create disordered, high-surface-area metal oxide nanomaterials using biomineralization-inspired methods. Using protamine as a protein template, a range of TiO x –SiO x nanomaterials were synthesized and implemented for catalytic CO 2 thermal reduction reactions. The modularity of synthetic options afforded via biomineralization enables increases in surface area, which are ideally suited for subsequent modification to regulate catalytic performance. All materials were thoroughly characterized using a suite of synchrotron scattering and spectroscopic methods. Through these techniques, we have demonstrated that protamine-induced biomineralization results in largely disordered materials with changes in the local atomic structure dependent on the applied synthetic conditions. Protamine removal with treatment under acidic conditions greatly increased material surface area while causing measurable changes in the structure as revealed by X-ray absorption spectroscopy. Upon subsequent hydrogenation, Ti- and Si-based defects were induced in the materials while the disordered nature of the material was still largely retained. Furthermore, we found that the incorporation of Si into TiO x was able to mitigate the known anatase to rutile phase change during the reaction while stabilizing the defect sites. The synthetic strategies described in this work are expected to be translatable to other metal oxide nanomaterial chemical structures, providing a means to control catalytic properties using benign synthetic strategies.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗