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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 145 records · Page 8
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Molecular dynamics simulation of metallic Al–Ce liquids using a neural network machine learning interatomic potential

Al-rich Al-Ce alloys have the possibility of replacing heavier steel and cast-irons for use in high-temperature applications. Knowledge about the structures and properties of Al-Ce alloys at liquid state is vital for optimizing the manufacture process to produce desired allows. However, reliable molecular dynamics simulation of Al-Ce alloy systems remains a great challenge due to the lack of accurate Al-Ce interatomic potential. In this work, an artificial neural network (ANN) deep machine learning (ML) method is used to develop a reliable interatomic potential for Al-Ce alloy. Ab initio molecular dynamics (AIMD) simulation data on Al-Ce liquid with small unit cell (~200 atoms) and on the known Al-Ce crystalline compounds are collected to train the interatomic potential using ANN-ML. The obtained ANN-ML model reproduces well the energies, forces, and atomic structure of Al 90 Ce 10 liquid and crystalline phases of Al-Ce compounds in comparison with ab initio results. The developed ANN-ML potential is applied in molecular dynamics simulations to study the structures and properties of metallic Al 90 Ce 10 liquid, which would provide useful insight for guiding experimental process to produce desired Al-Ce allows.

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

Engineering 2‐Pyrone‐4,6‐Dicarboxylic Acid Production Reveals Metabolic Plasticity of Poplar

Woody biomass is a promising source of fermentable sugars for biofuels and bio-based chemicals, but its industrial use is limited by the costly biorefinery process. A viable strategy to reduce costs involves enhancing both biomass processability and the generation of high-value co-products. Here, we report the implementation of a synthetic metabolic pathway in Populus tremula × P. alba to produce 2-pyrone-4,6-dicarboxylic acid (PDC), a key building block for biodegradable plastics and high-performance materials. This artificial pathway—comprising microbial genes AroG, QsuB, PmdA, PmdB, and PmdC—enabled de novo PDC production in the stems of transgenic poplar. Pathway expression also induced substantial metabolic reprogramming and altered cell wall composition. These include the hyperaccumulation of simple phenolics like protocatechuic acid (PCA) and vanillic acid (VA), alongside reduced levels of p-hydroxybenzoic acid. A large portion of VA was ester-linked to cell wall lignin, while PCA was incorporated into the lignin backbone, forming novel benzodioxane units; concurrently, lignin in transgenic plants exhibited a drastic reduction in guaiacyl- and syringyl-units, with a notable increase in p-hydroxyphenyl-units. Hemicellulose content, particularly xylan, was also significantly increased. Moreover, expression of the PDC-pathway led to the formation of novel VA-derived suberin aromatics, enhancing suberization in bark and roots and improving salt stress tolerance. These changes led to improved saccharification efficiency, with up to 25% more glucose and 2.5 times xylose released from woody biomass. These results demonstrate the metabolic flexibility of poplar and highlight its potential for engineering cost-effective, stress-resilient bioenergy crops with enhanced biorefinery traits.

2-pyrone-4↗
DOE OSTI2023

Effects of macroparticle weighting in axisymmetric particle-in-cell Monte Carlo collision simulations

In this paper, the effects of macroparticle (MP) weighting on the plasma discharge, particularly near the centerline, are investigated using a two-dimensional axisymmetric particle-in-cell Monte Carlo collision (PIC/MCC) model. A variable MP weight according to the radial position of the MPs is employed to maintain sufficient number of MPs near the centerline of the plasma source. Finally, the plasma density obtained from the PIC/MCC simulations for low-pressure (25–100 mTorr) capacitively coupled plasmas is found to be artificially large when the MP weight near the centerline is not well resolved, demonstrating the need for particle convergence studies for axisymmetric PIC/MCC simulations.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2021

Hydrophobic Molecule Monolayer Brush-Tethered Zinc Anodes for Aqueous Zinc Batteries

Aqueous zinc batteries are of great interest as a rechargeable energy storage system, particularly owing to the low cost and high safety of aqueous electrolytes, as well as the high capacity of zinc anodes. Unfortunately, the wide commercialization of aqueous zinc batteries is impeded by the irreversible water reduction and irregular zinc evolution issues on the anode side. Hereby, a hydrophobic and ultrathin polystyrene molecule brush layer is tethered onto the surface of zinc metal anodes to tackle the above limitations. Here, experimental investigations reveal that the waterproof artificial layer can sustain fast interfacial ionic transportation, minimize hydrogen evolution, and smoothen Zn deposition, thus conferring enhanced electrochemical performance to the as-protected Zn anode in both symmetric Zn//Zn cells and Zn//LiV 3 O 8 full cells.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2023

Spatial Interactions in Hydrogenated Perovskite Nickelate Synaptic Networks

A key aspect of how the brain learns and enables decision-making processes is through synaptic interactions. Electrical transmission and communication in a network of synapses are modulated by extracellular fields generated by ionic chemical gradients. Emulating such spatial interactions in synthetic networks can be of potential use for neuromorphic learning and the hardware implementation of artificial intelligence. Here, in this work, we demonstrate that in a network of hydrogen-doped perovskite nickelate devices, electric bias across a single junction can tune the coupling strength between the neighboring cells. Electrical transport measurements and spatially resolved diffraction and nanoprobe X-ray and scanning microwave impedance spectroscopic studies suggest that graded proton distribution in the inhomogeneous medium of hydrogen-doped nickelate film enables this behavior. We further demonstrate signal integration through the coupling of various junctions.

36 MATERIALS SCIENCE↗
DOE OSTI2020

A far‐red‐emitting (Gd,Y) 3 (Ga,Al) 5 O 12 :Mn 2+ ceramic phosphor with enhanced thermal stability for plant cultivation

Abstract As for plants, far‐red (FR) light with wavelength from 700 nm to 740 nm is critical for processes of photosynthesis and photomorphogenesis. Light‐controlled development depends on light to control cell differentiation, structural and functional changes, and finally converge into the formation of tissues and organs. Phosphor converted FR emission under LED excitation is a cost‐effective and high‐efficient way to provide artificial FR light source. With the aim to develop an efficient FR phosphor that can promote the plant growth, a series of gadolinium yttrium gallium garnet (GYGAG) transparent ceramic phosphors co‐doped with Mn 2+ and Si 4+ have been fabricated via chemical co‐precipitation method, followed sintered in O 2 and hot isostatic pressing in this work. Under UV excitation, the phosphor exhibited two bright and broadband red emission spectra due to Mn 2+ : 4 T 1 → 6 A 1 spin‐forbidden transition, and one of which located in the right FR region. And then, Ce 3+ ions were co‐doped as the activator to enhance the absorption at blue light region and the emission of Mn 2+ . It turns out that the emission band of GYGAG transparent ceramic phosphors matches well with the absorption band of phytochrome P FR , which means they are promising to be applied in plant cultivation light‐emitting diodes (LEDs) for modulating plant growth. Besides, the thermal stability of this material was investigated systematically, and an energy transferring model involves defects was also proposed to explain the phenomenon of abnormal temperature quenching.

Qiu, Xuting↗
DOE OSTI2025

Two-dimensional burn velocity and analysis of burn products of nitromethane at high pressure

We have studied the laser-initiated deflagration of nitromethane (CH 3 NO 2 ) under high static pressure in the diamond anvil cell. Time-resolved images of the deflagrations have been obtained using intensified CCDs (ICCD). In contrast with previous work, we rely on spontaneous emission from the reaction, rather than changes in the speckle pattern produced by artificial illumination of the sample. Furthermore, as opposed to the 1D records obtained previously with streak cameras, ICCDs permit imaging of the burn in two dimensions providing the ability to directly observe anisotropic deflagration behavior. Here, we report several examples of this behavior and discuss its possible origins. We have also investigated the products of the reaction using Raman spectroscopy. At pressures below 25 GPa, the burn product is observed to be opaque and has a Raman spectrum consistent with a carbonaceous soot. At pressures above 25 GPa, the burn product is observed to be transparent (consistent with earlier reports) and its Raman spectrum reveals the presence of molecular N 2 and a nitrogen-carbonate species. The latter species can be recovered to ambient pressure and has a Raman spectrum consistent with ammonium carbonate or ammonium bicarbonate. To aid interpretation of the Raman spectra, measurements have also been made on the isotopologues CH 3 15 NO 2 and 13 CH 3 NO 2 . This work establishes the importance of advanced time-resolved imaging to reveal the details of deflagration under high pressure and further advances our understanding of the corresponding chemistry.

Deflagration↗
DOE OSTI2025

Machine learning-enabled discovery of ionic liquid–solvent electrolytes exhibiting high ionic conductivity

Ionic liquids (ILs), which are a class of materials with versatile nature and growing popularity, are facing impediments toward widespread usage as electrolytes due to various factors such as low ionic conductivity, high viscosity, high market price etc. One of the ways these limitations can be addressed is by mixing ILs with a molecular solvent. In a combinatorial sense, there exists an immense number of specific IL–solvent combinations. An exhaustive experimental or even simulation-based investigation of the chemical space spanned by such combinations can be extremely time-consuming, expensive, and nearly impossible. An alternative approach is to employ machine learning-based models developed from available databases. Although there exists prior literature that integrates machine learning to investigate mixtures of specific solvents with ILs, these models lack generalization necessitating development of a large number of ML models to handle various solvents. To remedy this shortcoming, as a part of designing green electrolytes with high ionic conductivity that can have potential applications in next-generation batteries and solar cells, this work aims to develop a unified machine learning model to predict ionic conductivity of any IL–solvent mixture system. In this regard, three models, namely, Random Forest, extreme gradient boosting (XGBoost), and artificial neural network (ANN) were formulated using the NIST ILThermo database. The dataset contained 549 unique ionic liquids from 16 cation families and 81 unique solvents, representing a total of 23 712 datapoints. SHAPLEY additive explanation (SHAP) method was used to assess the impact of various features on model prediction and their significance was compared with literature to gain physical insight about the model behavior. Finally, using the developed models, approximately 2.5 million IL–solvent mixtures at five different compositions were screened at room temperature. The high-throughput screening yielded nearly 19 000 IL–solvent mixtures for which ionic conductivity was found to exceed the ionic conductivity of conventional Li-ion battery electrolyte.

25 ENERGY STORAGE↗
DOE OSTI2020

Photoinduced electron transfer from zinc meso -tetraphenylporphyrin to a one-dimensional perylenediimide aggregate: Probing anion delocalization effects

Organic photovoltaics incorporating non-fullerene acceptors based on perylenediimide (PDI) now rival fullerene acceptor-based devices in performance, although the mechanisms of charge generation in PDI-based devices are not yet fully understood. Fullerene-based systems are proposed to undergo electron transfer directly from the photoexcited donor into a band of delocalized acceptor states, thus increasing charge generation efficiency. Similarly, anion delocalization has been shown to enhance the rate of electron transfer from a photoexcited donor to two electronically coupled PDI acceptors. Here we investigate how additional electron acceptors may further increase the rate of electron transfer from the donor zinc meso-tetraphenylporphyrin (ZnTPP) to an aggregate of PDI acceptors (PDI[Formula: see text]. Femtosecond transient visible and mid-infrared absorption spectroscopies show that the rate of electron transfer from 1 *ZnTPP to the PDI assembly ZnTPP 2 -PDI 3 is statistically identical to that of the previously examined ZnTPP-PDI 2 . A Marcus theory analysis indicates that the parameters governing electron transfer are nearly identical for the two molecules, suggesting that the maximum electron transfer rate enhancement has been achieved in a cofacial PDI dimer because the ZnTPP directly couples to the first two PDI acceptors whereas the coupling to the third PDI is too weak.

bio-inspired↗
DOE OSTI2022

All-Carbon Nanotube Solar Cell Devices Mimic Photosynthesis

We report that both solar cells and photosynthetic systems employ a two-step process of light absorption and energy conversion. In photosynthesis, they are performed by distinct proteins. However, conventional solar cells use the same semiconductor for optical absorption and electron-hole separation, leading to inefficiencies. Here, we show that an all-semiconducting single-walled carbon nanotube (s-SWCNTs) device provides an artificial system that models photosynthesis in a tandem geometry. We use distinct chirality s-SWCNTs to separate the site and direction of light absorption from those of power generation. Using different bandgap s-SWCNTs, we implement an energy funnel in dual-gated p-n diodes. The device captures photons from multiple regions of the solar spectrum and funnels photogenerated excitons to the smallest bandgap s-SWCNT layer, where they become free carriers. We demonstrate an increase in the photoresponse by adding more s-SWCNT layers of different bandgaps without a corresponding deleterious increase in the dark leakage current.

14 SOLAR ENERGY↗
DOE OSTI2021

Exploring wave propagation in heterogeneous metastructures using the relaxed micromorphic model

Metamaterials are artificial structures that can manipulate and control sound waves in ways not possible with conventional materials. While much effort has been undertaken to widen the bandgaps produced by these materials through design of heterogeneities within unit cells, comparatively little work has considered the effect of engineering heterogeneities at the structural scale by combining different types of unit cells. In this paper, we use the relaxed micromorphic model to study wave propagation in heterogeneous metastructures composed of different unit cells. We first establish the efficacy of the relaxed micromorphic model for capturing the salient characteristics of dispersive wave propagation through comparisons with direct numerical simulations for two classes of metamaterial unit cells: namely phononic crystals and locally resonant metamaterials. We then use this model to demonstrate how spatially arranging multiple unit cells into metastructures can lead to tailored and unique properties such as spatially-dependent broadband wave attenuation, rainbow trapping, and pulse shaping. In the case of the broadband wave attenuation application, we show that by building layered metastructures from different metamaterial unit cells, we can slow down or stop wave packets in an enlarged frequency range, while letting other frequencies through. In the case of the rainbow-trapping application, we show that spatial arrangements of different unit cells can be designed to progressively slow down and eventually stop waves with different frequencies at different spatial locations. Finally, in the case of the pulse-shaping application, our results show that heterogeneous metastructures can be designed to tailor the spatial profile of a propagating wave packet. Collectively, these results show the versatility of the relaxed micromorphic model for effectively and accurately simulating wave propagation in heterogeneous metastructures, and how this model can be used to design heterogeneous metastructures with tailored wave propagation functionalities.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2025

Single-shot femtosecond laser-induced breakdown spectroscopy in low-density gases

Single-shot fs laser-induced breakdown spectroscopy (LIBS) has been used to interrogate low-density gases of H 2 ⁠, CH 4 ⁠, CO 2 ⁠, and H 2 O ranging from 0.5 × 10 15 to 9.1 × 10 15 cm −3 (15–275 mTorr). Strong spectral signatures were observed above the noise baseline for each test gas at all densities considered. Unique molecular signatures were observed for both CH 4 and CO 2 along with atomic features for each gas. The LIBS intensity response with respect to density was determined for each species using Voigt lineshape fitting or numerical integration. Finally, the collection and analysis of LIBS spectra of composite mixtures of CH 4 –CO 2 and CH 4 –H 2 demonstrates that the extraction of individual densities from gas mixtures is feasible at low densities.

Artificial neural networks↗
DOE OSTI2020

Nanoengineering of Complex Materials

We are primarily interested in two important biomimetic principles, namely, self-assembly based on supramolecular chemistry and the use of these structures to template in organic phases as observed in biomineralization. The projects proposed are inspired by some of our achievements in the previous funding period described above, and also by preliminary data gathered recently which we describe below. In addition to our broad objective of acquiring knowledge in supramolecular self-assembly and templating of organic–inorganic hybrid materials, we also propose here work on biomolecular structures based on DNA, peptide nucleic acids, and peptides which can serve as models for artificial materials based on biomimetic principles. The proposed work is divided into three sections, supramolecular systems, hybrid systems, and biomolecular and biological systems. In terms of functions, we are using systems that have relevance to solar cells, catalysis, dynamic/active materials, and ferroelectrics.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Cell Free and Immobilization Technologies (CFIT)

Today, several key factors negatively impact the production of fuels and chemicals from renewable sources. Common hindrances in the biological production of biochemicals are: (1) end-product or intermediate toxicity to the microbial biocatalyst, (2) the diversion of carbon to biomass formation, and (3) co-production of undesired byproducts. A particularly attractive alternative is to eliminate the biocatalyst entirely and instead operate the desired metabolic pathways in isolation, thus circumventing the roadblocks of biological toxicity, lower yields, and lack of specificity. However, cell-free enzyme systems still suffer from low productivities owing in part to the effects of free diffusion of intermediates, lack of long term enzyme stability, cofactor cost or inefficient recycling rates, and finally, the cost of enzyme production/purification. This project represents a new effort to propose innovative and cost competitive routes to producing biochemicals from a variety of feedstocks using cell free approaches. These routes will help reduce the current risk and cost associated with classical cell free production. Cell free technologies show promise for application to the production of toxic/inhibitory products or products difficult to separate from microbial growth media and can help reduce the production barriers in multiple areas of biological conversion of feedstocks to biochemicals. More specifically, we are developing new technologies and routes that could be used to produce high value biochemicals such as 2,3 BDO and terpenes (among many others) from biomass derived C5/C6 sugars or lignin but also from waste byproducts such as glycerol. This project will lead to significant innovation and also lead to new concepts and rational design of pathways and enzymes. Within this project, we will develop new metabolic enzyme cascades that will represent natural or artificial combinations of enzymes to produce the desired biochemicals from a variety of feedstocks. We are also developing basic design principals for constructing synthetic metabolons, using fusion proteins and synthetic protein scaffolds, to promote substrate channeling and stability while conserving peak activity. Additionally, our efforts include a techno economic analysis (TEA) of cell free approaches to provide the sensitivities of the process to enzyme loading, activity, pH, reactor volumes, cofactor recycling rates. Finally, we are focusing on further increasing stability, operating lifetime and efficiency of the pathway enzymes by immobilization on support surfaces. We are also focus on immobilizing pathway enzymes or combinations of enzymes on several different conducting polymers and evaluate the effect on stability and operating lifetime. As more combinations become available we will conduct a more systematic study of the means of immobilizing these enzymes. This preliminary work will enable the in-depth study of cofactor recycling at these interfaces using mediators for electron transfer. Taken together, these approaches will enable process intensification, continuous operation, lower capital and separations costs and end-product flexibility, and thus has the potential to contribute significantly to BETO's goals of cost competitive biofuels and bioproducts. To date we have demonstrated 1) the conversion of pyruvate to 2,3 BDO (4 enzymes with cofactor recycling, no additional cofactors needed) at >100g/L (>3g/L/h) using our enzyme tethering approach, 2) Generated mutants of a key redox enzyme with >180- fold improvement in NADH utilization over WT to >85% of NADPH utilization. 3) Produced mevalonate at >10g/L from glucose, limonene at >10g/L from mevalonate and more than >5g/L from glucose with crude enzyme preparations and complete cofactor recycling. 4) successfully generated fully active cross-linked aggregates (CLEAs) of NOX, a cofactor-regenerating water-forming oxidase that is key to our process with increased stability 5) Engineered and identified enzymes able to use the biomimetic cofactor NMN and synthesized new synthetic cofactors.

biocatalysis↗
DOE OSTI2021

Enabling 4C Fast Charging of Lithium–Ion Batteries by Coating Graphite with a Solid–State Electrolyte

Enabling fast-charging (≥4C) of lithium-ion batteries is an important challenge to accelerate the adoption of electric vehicles. However, the desire to maximize energy density has driven the use of increasingly thick electrodes, which hinders rate capability. Herein, atomic layer deposition is used to coat a single-ion conducting solid electrolyte (Li 3 BO 3 -Li 2 CO 3 ) onto postcalendered graphite electrodes, forming an artificial solid-electrolyte interphase (SEI). When compared to uncoated control electrodes, the solid electrolyte coating: 1) eliminates natural SEI formation during preconditioning; 2) decreases interphase impedance by >75% compared to the natural SEI; and 3) extends cycle life under 4C charging conditions, enabling retention of 80% capacity after 500 cycles (compared to 12 cycles in the uncoated control) in pouch cells with >3 mAh cm –2 loading. Furthermore, this work demonstrates that 4C charging without Li plating can be achieved through purely interfacial modification without sacrificing energy density and sheds new light on the role of the SEI in Li plating and fast-charge performance.

25 ENERGY STORAGE↗
DOE OSTI2021

Regulating lithium deposition via electropolymerization of acrylonitrile in rechargeable lithium metal batteries

Here, we report acrylonitrile (AN) as an effective additive in carbonate-based electrolytes to enable uniform and dense lithium (Li) deposition and to improve the coulombic efficiency of Li metal anode. Our electrochemical, spectroscopic, and theoretical study reveal that AN is cathodically electropolymerized on the Li surface prior to the electrochemical decomposition of the electrolyte during Li deposition. The resultant polyacrylonitrile artificial solid electrolyte interphase enables uniform nucleation and growth of Li deposition with significantly reduced side reactions. The effectiveness of the AN additive is demonstrated in 0.4 Ah Li||LiNi 0.6 Mn 0.2 Co 0.2 O 2 pouch cells (using 50-μm Li anode, 3 mAh cm -2 cathode areal capacity, and 4g Ah -1 electrolyte) with excellent cycle stability under realistic charge-discharge condition

25 ENERGY STORAGE↗
DOE OSTI2026

Toward durable stacks: glass-ceramic sealants for intermediate-temperature protonic ceramic electrochemical systems

Protonic ceramic electrochemical cells (PCECs) are emerging as promising technologies for efficient energy conversion and hydrogen production because they operate at intermediate temperatures with improved efficiency and durability compared with conventional solid oxide electrochemical cells. However, the long-term reliability and commercialization of PCEC stacks remain strongly limited by the performance of sealants, which are required to maintain gas tightness, electrical insulation, and mechanical integrity under harsh thermal and chemical environments. Among various sealing approaches, glass-ceramic sealants are considered the most practical and scalable due to their excellent wettability, chemical tunability, and strong interfacial adhesion. This review provides a comprehensive overview of recent advances in glass-ceramic sealants for intermediate-temperature protonic ceramic electrochemical systems. The fundamental design principles of sealant compositions are first discussed, followed by recent developments in deposition methods, sintering strategies, surface treatments, and degradation monitoring techniques. Particular attention is given to the unique challenges associated with PCEC operating conditions, including hydrothermal degradation, interfacial reactions with barium-containing electrolytes, and thermal mismatch. Finally, future opportunities involving sustainable materials, multiscale modeling, additive manufacturing, and artificial intelligence-assisted sealant optimization are highlighted.

glass–ceramic sealants↗