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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 109 records · Page 6
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Facilitating Large‐Scale Snow Shedding from In‐Field Solar Arrays using Icephobic Surfaces with Low‐Interfacial Toughness

Abstract Large‐scale accrual of snow and ice on solar arrays in northern latitudes can cause significant power generation losses during winter. Depending on environmental conditions, snow can encompass a wide range in physical characteristics from dry snow (modulus ≈100 kPa and density ≈0.1 g cm −3 ) to bulk ice (modulus ≈8 GPa and density ≈0.9 g cm −3 ). This variation in snow morphology has made the development of a passive, broad‐spectrum, snow and ice‐shedding surface challenging. Here, the authors develop one of the first surfaces that simultaneously possesses both low‐interfacial strength ( τ˄ ice < 50 kPa) and toughness (Γ ice < 0.5 J m −2 ) with ice. These surfaces, fabricated via the addition of mobile polymer chains/oils to a thin polymeric coating, require extremely low detachment forces for ice, enabling its passive shedding at virtually any accretion length scale. Preliminary evidence that the new surfaces can shed different forms of snow and ice from field‐deployed solar arrays, over a range of subzero temperatures for several weeks, leading to significant increases in power generation is provided. The optically transparent surfaces are easily scalable and can be widely deployed by the solar industry in areas that see persistent snow. Other applications include automotive windshields, LIDAR covers for autonomous vehicles, and cold climate optical sensors.

Dhyani, Abhishek↗
DOE OSTI2023

Whole‐Cell MALDI‐ToF MS Coupled with Untargeted Metabolomics Facilitates Investigations of Microbial Chemical Interactions

Abstract The emergence of drug‐resistant pathogens necessitates the development of new countermeasures. In this regard, the introduction of probiotics to directly attack or competitively exclude pathogens presents a useful strategy. Application of this approach requires an understanding of how a probiotic and its target pathogen interact. A key means of probiotic‐pathogen interaction involves the production of small molecules called natural products (NPs). Here, we report the use of whole‐cell matrix‐assisted laser desorption/ionization time‐of‐flight (MALDI‐ToF) mass spectrometry to characterize NP production by candidate probiotics (mouse airway microbiome isolates) when co‐cultured with the respiratory pathogen Burkholderia . We found that a Bacillus velezensis strain inhibits growth of and elicits NP production by Burkholderia thailandensis . Dereplication of known NPs detected in the metabolome of this B. velezensis strain suggests that a previously unannotated bioactive compound is involved. Thus, we present the use of whole‐cell MALDI as a broadly applicable method for screening the NP composition of microbial co‐cultures; this can be combined with other ‐omics methods to characterize probiotic‐pathogen and other microbe‐microbe interactions.

Aiosa, Nicole↗
DOE OSTI2025

Oxidative Dehydrogenation of N ‐Heteroaromatic Alkyl Alcohols and Amines Facilitated by Dearomative Tautomerization

The oxidation of alcohols, amines, and halides is a fundamental transformation in organic chemistry with significant applications in the synthesis of fine chemicals, pharmaceuticals, and natural products. Here we show that a broad variety of N-heteroarenes bearing hydroxymethyl, aminomethyl, or halomethyl groups are oxidatively dehydrogenated to their respective aldehydes by simply heating them in acidic or basic aqueous solution under ambient atmosphere. The quantitative oxidation of 9-acridinemethanol to 9-acridinecarboxaldehyde serves as an illustrative example, proceeding to completion within 3 hours in refluxing 5% aqueous acetic acid or even household vinegar. Quinoline derivatives may be similarly oxidized but require higher temperatures and longer reaction times, while indole derivatives are oxidized under basic conditions. Based on comprehensive regioselectivity screens, internal kinetic isotope competition, and density functional theory (DFT) calculations, we propose a mechanism in which migration of a methylene hydrogen to the pyridinic nitrogen by acid-catalyzed dearomative tautomerization yields an unstable enol or enamine intermediate that then irreversibly loses two hydrogen atoms to atmospheric oxygen. In addition to the simplicity and environmentally benign nature of our method, we observe no indication of any over-oxidation to carboxylic acids. Finally, we demonstrate the synthetic utility of this reaction through two different one-pot formylations of acridine.

Chemistry↗
DOE OSTI2022

Tailored Solvation and Interface Structures by Tetrahydrofuran-Derived Electrolyte Facilitates Ultralow Temperature Lithium Metal Battery Operations

Ineffectiveness of Li-ion batteries (LIBs) in cold climates hinders electronics to work in various conditions including frigid environments, despite high demands. Given that intrinsic properties of LIB materials cause this problem, optimized cell chemistries ultimately are required for low-temperature usage. In this study, Li-metal batteries (LMBs) composed of a Li-metal anode (LMA) stabilized by a localized high-concentration electrolyte (LHCE) are found to significantly enhance low-temperature performance. The LHCE allows the LMA to have compact and regular deposition and excellent plating/stripping efficiency at sub-zero temperatures. The LHCE produces an inorganic-rich solid-electrolyte interphase with larger amounts of Li 2 O/LiF interfaces, dominance of ion aggregates in Li + solvation, and enhanced Li + transport, which can greatly improve the LMA stability. LMB full cells based on LiNi 0.8 Co 0.1 Mn 0.1 O 2 cathodes with the tailored electrolyte show high retentions of 75 and 64 % at -20 and -40 °C, respectively. Furthermore, the LMB configuration retains its charge-discharge capability even at -60 °C.

25 ENERGY STORAGE↗
DOE OSTI2024

Multi‐electron Oxidation of Ce(III) Complexes Facilitated by Redox‐Active Ligands

A family of cerium complexes featuring a redox-active ligand in different oxidation states has been synthesized, including the the iminosemiquinone (isq) 1− compound, Ce( dipp isq) 3 (1-Ceisq), and the amidophenolate (ap) 2− species Ce III ( dipp ap) 3 K 3 (2-Ceap), [Ce III ( dipp ap) 3 K][K(18-c-6)] 2 (2-Ceap 18c6), and [Ce III ( dipp ap) 3 K][K(15-c-5) 2 ] 2 (2-Ceap 15c5). Treating 2-Ceap 15c5 with dioxogen furnishes the cerium(IV) derivative [Ce IV ( dipp ap) 3 ][K(15-c-5) 2 ] 2 (3-Ceap 15c5), and an analogous synthesis can be used to generate [Ce IV ( dipp ap) 3 ][K(crypt)] 2 (3-Ceap crypt). Similarly, addition of hexamethyldisiloxane produces an interesting bis(amidophenolate) species, [(Me 3 SiO) 2 Ce IV ( dipp ap) 2 ][K(15-c-5) 2 ] 2 (4-CeOSiMe 3 ). In conclusion, full spectroscopic and structural characterization of each derivative was performed to establish the oxidation states of both the ligands and the cerium ions.

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

PTM‐Psi : A python package to facilitate the computational investigation of p ost‐ t ranslational m odification on p rotein s tructures and their i mpacts on dynamics and functions

Abstract Post‐translational modification (PTM) of a protein occurs after it has been synthesized from its genetic template, and involves chemical modifications of the protein's specific amino acid residues. Despite of the central role played by PTM in regulating molecular interactions, particularly those driven by reversible redox reactions, it remains challenging to interpret PTMs in terms of protein dynamics and function because there are numerous combinatorially enormous means for modifying amino acids in response to changes in the protein environment. In this study, we provide a workflow that allows users to interpret how perturbations caused by PTMs affect a protein's properties, dynamics, and interactions with its binding partners based on inferred or experimentally determined protein structure. This Python‐based workflow, called PTM‐Psi , integrates several established open‐source software packages, thereby enabling the user to infer protein structure from sequence, develop force fields for non‐standard amino acids using quantum mechanics, calculate free energy perturbations through molecular dynamics simulations, and score the bound complexes via docking algorithms. Using the S ‐nitrosylation of several cysteines on the GAP2 protein as an example, we demonstrated the utility of PTM‐Psi for interpreting sequence–structure–function relationships derived from thiol redox proteomics data. We demonstrate that the S ‐nitrosylated cysteine that is exposed to the solvent indirectly affects the catalytic reaction of another buried cysteine over a distance in GAP2 protein through the movement of the two ligands. Our workflow tracks the PTMs on residues that are responsive to changes in the redox environment and lays the foundation for the automation of molecular and systems biology modeling.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2023

OFraMP: a fragment-based tool to facilitate the parametrization of large molecules

Abstract An Online tool for Fragment-based Molecule Parametrization (OFraMP) is described. OFraMP is a web application for assigning atomic interaction parameters to large molecules by matching sub-fragments within the target molecule to equivalent sub-fragments within the Automated Topology Builder (ATB, atb.uq.edu.au) database. OFraMP identifies and compares alternative molecular fragments from the ATB database, which contains over 890,000 pre-parameterized molecules, using a novel hierarchical matching procedure. Atoms are considered within the context of an extended local environment (buffer region) with the degree of similarity between an atom in the target molecule and that in the proposed match controlled by varying the size of the buffer region. Adjacent matching atoms are combined into progressively larger matched sub-structures. The user then selects the most appropriate match. OFraMP also allows users to manually alter interaction parameters and automates the submission of missing substructures to the ATB in order to generate parameters for atoms in environments not represented in the existing database. The utility of OFraMP is illustrated using the anti-cancer agent paclitaxel and a dendrimer used in organic semiconductor devices. Graphical abstract OFraMP applied to paclitaxel (ATB ID 35922).

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

Sensitivity-Driven Experimental Design to Facilitate Control of Dynamical Systems

Control of nonlinear dynamical systems is a complex and multifaceted process. Essential elements of many engineering systems include high-fidelity physics-based modeling, offline trajectory planning, feedback control design, and data acquisition strategies to reduce uncertainties. Here this article proposes an optimization-centric perspective which couples these elements in a cohesive framework. We introduce a novel use of hyper-differential sensitivity analysis to understand the sensitivity of feedback controllers to parametric uncertainty in physics-based models used for trajectory planning. These sensitivities provide a foundation to define an optimal experimental design which seeks to acquire data most relevant in reducing demand on the feedback controller. Our proposed framework is illustrated on the Zermelo navigation problem and a hypersonic trajectory control problem using data from NASA’s X-43 hypersonic flight tests.

42 ENGINEERING↗
DOE OSTI2024

Plant-specific microbial diversity facilitates functional redundancy at the soil-root interface

Abstract Aims Plant-specific microbial diversity reflecting host-microbe coevolution was frequently shown at the structural level but less on the functional scale. We studied the microbiome of three compartments at the soil root interface (root endosphere, rhizosphere, bulk soil) of medicinal plants cultivated under organic management in Egypt. The study aimed to examine the impact of the rhizosphere on microbial community composition and diversity in desert agricultural soil, as well as to identify specific functions associated with the rhizosphere. Methods The microbiome community structure, diversity, and microbial functioning were evaluated through the utilization of 16S rRNA gene amplicon and shotgun metagenome sequencing. Results We found the typical rhizosphere effect and plant-species-specific enrichment of bacterial diversity. The annual plants Calendula officinalis and Matricaria chamomilla ( Asteraceae ) were more similar than the perennial Solanum distichum ( Solanaceae ). Altogether, plant species explained 50.5% of the variation in bacterial community structures in the rhizosphere. Our results indicate a stronger effect of the plant species in terms of modulating bacterial community structures in the rhizosphere than in root endosphere samples. The plant-driven rhizosphere effect could be linked to redundant plant beneficial functions in the microbiome, while enrichment of specific genes related to amino acid ion transport and metabolism, carbohydrate transport and metabolism, defense mechanisms, and secondary metabolites biosynthesis were more specific. Conclusions The study explores the microbiome continuum at the soil-root interface of medicinal plant species, revealing significant bacterial community structure shifts and plant specificity. The study provides insights into the essential microbiome components contributing to rhizosphere functionality.

Wicaksono, Wisnu Adi (ORCID:0000000215561981)↗
DOE OSTI2025

CO2-Utilization Facilitated by Solid Reaction Mediums—A Review

Abstract This short review examines solid reaction mediums—specifically oxygen, CO 2 , and carbon carriers—within the framework of Chemical Looping (CL) to illuminate various CO 2 utilization pathways. The thermodynamic consideration for carrier selection is first discussed. This is followed by a summary of the key carrier types investigated to date, with an emphasis on elucidating the roles of compositional, structural, and surface properties of the various carriers toward their reactive performances. Besides assessing the performances of various oxygen carriers, their long-term performance, potential deactivation mechanism in the presence of CO 2, and strategies for their reactivation are also discussed in the context of chemical looping dry reforming of methane (CLDRM). While relatively underexplored, the current status of development, advantages, and potential limitations of CO 2 carriers in sorbent looping dry reforming of methane (SLDRM) and carbon carriers in chemical looping methane cracking (CLMC) are also reviewed and discussed. Emerging topics such as combined carriers are also covered along with a perspective for future research directions. Overall, this review aims to offer insights into the sustainable use of CO 2 through chemical looping, emphasizing the potential of solid reaction mediums across different carriers and the challenges associated with these solid reaction mediums.

Iftikhar, Sherafghan↗
DOE OSTI2022

Tuning the melting point and phase stability of rare-earth oxides to facilitate their crystal growth from the melt

The challenge of growing rare-earth (RE) sesquioxide crystals can be overcome by tailoring their structural stability and melting point via composition engineering. This work contributes to the advancement of the field of crystal growth of high-entropy oxides. A compound with only small REs (Lu,Y,Ho,Yb,Er) 2 O 3 maintains a cubic C-type structure upon cooling from the melt, as observed via in-situ high-temperature neutron diffraction on aerodynamically levitated samples. On the other hand, a compound with a mixture of small and large REs (Lu,Y,Ho,Nd,La) 2 O 3 crystallizes as a mixture of a primary C-type phase with an unstable secondary phase. Crystals of compositions (Lu,Y,Ho,Nd,La) 2 O 3 and (Lu,Y,Gd,Nd,La) 2 O 3 were grown by the micro-pulling-down (mPD) method with a single monoclinic B-type phase, while a powder of (Lu,Y,Ho,Yb,Er) 2 O 3 did not melt at the maximum operating temperature of an iridium-rhenium crucible. The minimization of the melting point of the two grown crystals is attributed to the mismatch in cation sizes. The electron probe microanalysis reveals that the general element segregation behavior in the crystals depends on the composition.

36 MATERIALS SCIENCE↗
DOE OSTI2021

The use of teledentistry in facilitating oral health for older adults: A scoping review

Teledentistry is used in many countries to provide oral health care services. However, using teledentistry to provide oral health care services for older adults is not well documented. This knowledge gap needs to be addressed, especially when accessing a dental clinic is not possible and teledentistry might be the only way for many older adults to receive oral health care services. Nine databases were searched and 3,396 studies were screened using established eligibility criteria. Included studies were original research or review articles in which the intervention of interest was delivered to an older adult population (≥ 60 years) via teledentistry. The authors followed the Preferred Reporting Items for Systematic Reviews and Meta-Analyses Extension for Scoping Review criteria. Nineteen studies were identified that met the criteria for inclusion. Only 1 study was from the United States. Seven studies had results focusing on older adult participants only, with most of those conducted in elder care facilities. The remainder consisted of studies with mixed-age populations reporting distinct results or information for older adults. The included studies used teledentistry, in both synchronous and asynchronous modes, to provide services such as diagnosis, oral hygiene promotion, assessment and referral of oral emergencies, and postintervention follow-up. Teledentistry comprises a variety of promising apps. Lastly, the authors identified and described uses, promising possibilities, and limitations of teledentistry to improve the oral health of older adults.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2022

Alkali-facilitated deep eutectic solvent for effective bamboo saccharification

In this report, a Na 2 S promoted deep eutectic solvent (DES) was established to reduce the natural recalcitrance of moso bamboo (MB) and improve the subsequent enzymatic saccharification. It was found that the addition of Na 2 S (Choline chloride/Ethylene glycol/Na 2 S) dramatically promoted the deconstructions of lignin with highest removal of 74.67 %, but at the same time preserved glucan and hemicellulose to the maximum extent. With the fractionation, the enzymatic saccharification yield of pretreated MB can reach 100 % under the pretreatment condition of 140 °C, and lignin could be readily recovered with a high yield of 81.47 %. The proposed DES is superior to normal alkaline DES in terms of the higher lignin removal and recovery yield, carbohydrate preservation and enzymatic digestibility, which indicated Na 2 S as a novel and powerful reinforcer enhancing the DES fractionation efficiency.

09 BIOMASS FUELS↗
DOE OSTI2021

CRAGE-CRISPR facilitates rapid activation of secondary metabolite biosynthetic gene clusters in bacteria

With the advent of genome sequencing and mining technologies, secondary metabolite biosynthetic gene clusters (BGCs) within bacterial genomes are becoming easier to predict. For subsequent BGC characterization, clustered regularly interspaced short palindromic repeats (CRISPR) has contributed to knocking out target genes and/or modulating their expression; however, CRISPR is limited to strains for which robust genetic tools are available. Here we present a strategy that combines CRISPR with chassis-independent recombinase-assisted genome engineering (CRAGE), which enables CRISPR systems in diverse bacteria. To demonstrate CRAGE-CRISPR, we select 10 polyketide/non-ribosomal peptide BGCs in Photorhabdus luminescens as models and create their deletion and activation mutants. Subsequent loss- and gain-of-function studies confirm 22 secondary metabolites associated with the BGCs, including a metabolite from a previously uncharacterized BGC. These results demonstrate that the CRAGE-CRISPR system is a simple yet powerful approach to rapidly perturb expression of defined BGCs and to profile genotype-phenotype relationships in bacteria.

59 BASIC BIOLOGICAL SCIENCES↗