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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 19 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Data Archive and Portal (DAP) Platform for Solid Phase Processing Technologies

The scale and speed of data generated by modern scientific experiments have constantly challenged the research community to store, curate, manage and optimally use it to drive scientific discoveries. In this work, we have developed a data archive and portal (DAP) platform including analytics capabilities to collect, curate, and manage data and metadata stream for solid phase processing (SPP) techniques. We successfully hosted around ~347K files of data related to processing parameters, microscopic images, and spectroscopic data related to solid phase processing. The DAP platform for SPP will establish an enduring capability to support machine learning and grow collaboration at the intersection of materials science and data science.

36 MATERIALS SCIENCE↗
DOE OSTI2021

DAP: Cosmic Plastics D33/6120 vs. Sumitomo Bakelite 52-01

As soon as you lay eyes on the two data sheets for these materials, Cosmic D33/6120 and Sumitomo Bakelite 52-01, there are some pretty clear differences in mechanical, thermal, electrical, and physical properties. There are three distinct hypotheses relating to why the plastics are so distinctly different from one another: 1. unique composition; 2. different molding procedure; and 3. separate molding parameters A closer look into each of these hypotheses is necessary in explaining why the Sumitomo Bakelite and Cosmic DAPs are so different from one another.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Using DNA Affinity Purification sequencing (DAP-seq) to identify in vitro binding sites of transcription factors potentially involved in aromatic degradation

The genome-wide binding sites of 44 transcription factors from the aromatic metabolizing Alphaproteobacterium Novosphingobium aromaticivorans were identified using DNA Affinity Purification sequencing (DAP-seq). We report 32 of these transcription factors have at least one area of enrichment. These data will be valuable for better understanding of aromatic metabolism.

aromatic metabolism↗
DOE OSTI2025

Using DNA affinity purification sequencing (DAP-seq) to identify in vitro binding sites of potential Novosphingobium aromaticivorans DSM12444 transcription factors

Genome-wide binding sites of 44 putative transcription factors (TFs) from Novosphingobium aromaticivorans DSM12444 were analyzed using DNA affinity purification sequencing. We report that 32 of these TFs have at least one area of enrichment. These data will help better understand aromatic metabolism and other features of N. aromaticivorans biology.

DAP-seq↗
DOE OSTI2023

Double DAP-seq uncovered synergistic DNA binding of interacting bZIP transcription factors

Many eukaryotic transcription factors (TF) form homodimer or heterodimer complexes to regulate gene expression. Dimerization of BASIC LEUCINE ZIPPER (bZIP) TFs are critical for their functions, but the molecular mechanism underlying the DNA binding and functional specificity of homo- versus heterodimers remains elusive. To address this gap, we present the double DNA Affinity Purification-sequencing (dDAP-seq) technique that maps heterodimer binding sites on endogenous genomic DNA. Using dDAP-seq we profile twenty pairs of C/S1 bZIP heterodimers and S1 homodimers in Arabidopsis and show that heterodimerization significantly expands the DNA binding preferences of these TFs. Analysis of dDAP-seq binding sites reveals the function of bZIP9 in abscisic acid response and the role of bZIP53 heterodimer-specific binding in seed maturation. The C/S1 heterodimers show distinct preferences for the ACGT elements recognized by plant bZIPs and motifs resembling the yeast GCN4 cis -elements. This study demonstrates the potential of dDAP-seq in deciphering the DNA binding specificities of interacting TFs that are key for combinatorial gene regulation.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2025

Mechanistic Insights into Visible-Light-Induced ATRA Reactions Powered by the Symbiotic Relationship between Cu(II)/Cu(I) Phenanthroline Complexes

As photoredox catalysis continues to yield promising chemical transformations, there is an increased need to understand how specific photocatalysts function to improve reaction efficiencies while expanding their scope. Copper-phenanthroline-based photocatalysts such as Cu II (dap)Cl 2 (dap = 2,9-di(p-anisyl)-1,10-phenanthroline) and [Cu I (dap) 2 ]Cl were both found to be equally capable of olefin activation through electrophilic atom transfer radical addition (ATRA) reactions. Although these molecular catalysts have proven successful, many intermediates suggested in the proposed catalytic cycles have never been detected. One undetermined aspect in this chemistry is related to how one equivalent of Cu II (dap)Cl 2 generates half of an equivalent of [Cu I (dap) 2 ] + during the photocatalytic sequence. To this end, we initially used more synthetically accessible model systems, namely, [Cu I (dpp) 2 ]Cl and Cu II (dpp)Cl 2 (dpp = 2,9-diphenyl-1,10-phenanthroline), to glean detailed mechanistic insights into this unusual symbiotic relationship. We directly detected several intermediates involved in the ATRA photocatalytic cycle using these model chromophores in conjunction with electronic spectroscopy, infrared matrix-assisted laser desorption electrospray ionization (IR-MALDESI) mass spectrometry, electronic structure calculations, EPR spin-trap experiments, and 1 H NMR spectroscopy. We found that the unique ligand lability and coordinating properties of acetonitrile enable both the in situ oxidation of [Cu I (dpp) 2 ] + by tosyl chloride into Cu II (dpp)Cl 2 and the visible-light-induced homolysis of the Cu II –Cl bond, which initiates the conversion to the Cu I species [Cu I (dpp) 2 ][Cu I Cl 2 ]. Here, the combined findings from the present study of the catalytic cycle demonstrate that the symbiotic relationship between Cu II (dpp)Cl 2 and [Cu I (dpp) 2 ] + , as well as between Cu II (dap)Cl 2 and [Cu I (dap) 2 ] + , is the critical factor enabling the ATRA photoreaction by departing from either photocatalyst.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

General algorithm for characterization of donor-acceptor pair recombination processes in solid-state materials

Radiative recombination processes can occur in solid-state systems through the pairing of donor and acceptor defects of the lattice. Recently, donor-acceptor pairs (DAP) have been proposed as promising candidates for quantum applications, and their signature has been observed in emerging low-dimensional materials. Therefore, the identification of such processes is gaining interest and requires methods to efficiently and reliably characterize them. Here, we introduce a general algorithm to identify DAP processes starting from the experimental photoluminescence (PL) emission spectrum and basic material parameters, including the lattice structure and dielectric constant. The algorithm recognizes possible DAP transitions from the emission pattern in the spectrum and returns the characteristic energy of the DAP transition and the separation between the donor and acceptor sites. By testing the algorithm on the photoluminescence spectrum of hexagonal boron nitride (hBN), we show that our method is robust against experimental errors and adds new capabilities to the investigation toolbox of semiconductors and their optical properties.

36 MATERIALS SCIENCE↗
DOE OSTI2020

On the Formalization of Development and Assessment Process for Digital Twins in the Nearly Autonomous Management and Control System

In recent years, the autonomous control system has been encouraged in advanced reactors for restoring economic viability, simplifying the operation and maintenance, and enabling remote-site power generations [1]. Since the reactor is expected to be operated for a long period of time with a limited number of individuals onsite, it is recommended that the autonomous control system should have access to very realistic models of the state of processes in the whole lifecycle, together with these process behaviors in interaction with their environment in the real world. As a result, digital twin (DT) technology is suggested in autonomous control systems. DT is defined as a digital representation of a physical object or system, which contains a record for the histories of loads, operation and maintenance status, predictions for the near-term transient of important state variables, and decision-making process [2]. Since machine learning (ML) can recognize patterns within a complex system in real-time applications, it has been used to build DTs in the autonomous control systems for advanced reactors. Meanwhile, due to the rareness of operation data in accident scenarios, the development and assessment of DTs is expected to be mainly driven by simulations. Although the capability and feasibility of ML-based DTs are recognized in improving the safety and efficiency of reactor control, a major concern from the regulatory commission and the nuclear industry is whether the information from a DT is developed and assessed in accordance with expectation and requirements by the target decision. Such concerns not only affect the acceptance criteria for DTs, but also values that can be extracted from DTs and autonomous control system during operations. Inspired by the success of formal methods in improving the reliability and robustness of computer programming and software development, it is suggested that the development and assessment process (DAP) for both separate DTs and integral control system should be formalized in a transparent, consistent, and improvable manner. In this study, a digital-twin development and assessment process (DT-DAP) is proposed by adapting the evaluation model development and assessment process (EMDAP) [3] to requirements by the autonomous control system, ML algorithms, and DT technology. To demonstrate the framework, a baseline nearly autonomous management and control (NAMAC) system with ML-based DTs for diagnosis and prognosis is developed and assessed based on the framework. It is found that with selected testing methods and techniques, the DT-DAP can help identify errors in DTs and NAMAC which would otherwise be left unverified. Meanwhile, it is found that the DT-DAP can improve the DTs and NAMAC by continuously learning and iterating through different elements.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2026

Electrochemically recovered struvite matches conventional fertilizers in soil nutrient supply

Phosphorus (P) is an essential macronutrient for agriculture, yet global reliance on finite phosphorite reserves raises concerns about long-term food and nutrient security. Struvite (MgNH 4 PO 4 ·6H 2 O), a mineral recovered from municipal wastewater, represents a sustainable and circular source of P, but uncertainty remains regarding its nutrient availability relative to conventional fertilizers. This study evaluated the fertilizer value and environmental safety of electrochemically recovered struvite (RecoP) in comparison with diammonium phosphate (DAP), triple superphosphate (TSP), and rock phosphate (RockP). Nutrient availability, potential contaminant concentrations, and soil P and nitrogen (N) dynamics were assessed using standardized chemical analyses and an 8-week incubation experiment across three soils with contrasting soil types. RecoP contained 14.7% citrate-soluble P, significantly greater than RockP and comparable to DAP and TSP. Across all soils, RecoP increased both readily available and moderately labile P pools (p < 0.01), matching the performance of conventional fast-release fertilizers. Despite containing approximately half the total of DAP, RecoP stimulated nitrification rates that were 2.2 times greater than the control and exceeded those of TSP, suggesting that fertilizer-derived N bioavailability, rather than total N loading, governed microbial N transformation responses. Concentrations of potentially toxic elements in RecoP were consistently well below US Environmental Protection Agency regulatory limits thresholds. Collectively, these results indicate that RecoP functions as a readily available source of both P and N, comparable to widely used conventional fertilizers, while meeting environmental safety standards. RecoP therefore represents a viable component of sustainable nutrient management strategies that support P recycling and agricultural productivity.

Kharal, Sudarshan [Ohio Univ., Athens, OH (United ↗
DOE OSTI2022

Developmental changes in lignin composition are driven by both monolignol supply and laccase specificity

The factors controlling lignin composition remain unclear. Catechyl (C)–lignin is a homopolymer of caffeyl alcohol with unique properties as a biomaterial and precursor of industrial chemicals. The lignin synthesized in the seed coat of Cleome hassleriana switches from guaiacyl (G)– to C-lignin at around 12 to 14 days after pollination (DAP), associated with a rerouting of the monolignol pathway. Lack of synthesis of caffeyl alcohol limits C-lignin formation before around 12 DAP, but coniferyl alcohol is still synthesized and highly accumulated after 14 DAP. We propose a model in which, during C-lignin biosynthesis, caffeyl alcohol noncompetitively inhibits oxidation of coniferyl alcohol by cell wall laccases, a process that might limit movement of coniferyl alcohol to the apoplast. Developmental changes in both substrate availability and laccase specificity together account for the metabolic fates of G- and C-monolignols in the Cleome seed coat.

09 BIOMASS FUELS↗
DOE OSTI2021

Genome-wide Transcription Factor DNA Binding Sites and Gene Regulatory Networks in Clostridium thermocellum

Clostridium thermocellum is a thermophilic bacterium recognized for its natural ability to effectively deconstruct cellulosic biomass. While there is a large body of studies on the genetic engineering of this bacterium and its physiology to-date, there is limited knowledge in the transcriptional regulation in this organism and thermophilic bacteria in general. The study herein is the first report of a high-throughput application of DNA-affinity purification sequencing (DAP-seq) to transcription factors (TFs) from a thermophile. We applied DAP-seq to >90 TFs in C. thermocellum and detected genome-wide binding sites for 11 of them. We then compiled and aligned DNA binding sequences from these TFs to deduce the primary DNA-binding sequence motifs for each TF. These binding motifs are further validated with electrophoretic mobility shift assay (EMSA) and are used to identify individual TFs’ regulatory targets in C. thermocellum. Our results led to the discovery of novel, uncharacterized TFs as well as homologues of previously studied TFs including RexA-, LexA- and LacI-type TFs. We then used these data to reconstruct gene regulatory networks for the 11 TFs individually, which resulted in a global network encompassing the TFs with some interconnections. As gene regulation governs and constrains how bacteria behave, our findings shed light on the roles of TFs delineated by their regulons, and potentially provides a means to enable rational, advanced genetic engineering of C. thermocellum and other organisms alike towards a desired phenotype.

09 BIOMASS FUELS↗
DOE OSTI2023

Removal of impurity Metals as Phosphates from Lithium-ion Battery leachates

Recovery of critical materials from end-of life (EOL) lithium-ion batteries (LIB) is gaining interest as demands for materials grows. Hydrometallurgical processes start with an intermediate product known as black mass which contains critical materials of interest (Co, Ni, Li, and graphite) as well as impurities such as Cu, Al, and Fe. These impurities are deleterious to downstream separation processes, as well as impact functionality of the final products. Here, these impurities effectively compete with most solvent extraction (SX) and metal recovery processes to diminish the overall yields of the desired materials. In this work, a process flowsheet is presented where a previously reported electrochemical leaching (ECL) process is followed by selective precipitation using diammonium hydrogen phosphate (DAP) to remove Cu, Al, and Fe from LIB leachate solutions. The electrochemical leach process removes Cu and produces a pH-adjusted leachate, ca. pH 2, without requiring an extra Cu extraction step. The addition of the precipitant DAP to leachate by slightly adjusting the pH to 3–4 at 45 °C, precipitates 95–99% of Al and Fe as their phosphates and the leachate retains >95% of Co, Ni and Li. After the filtration of phosphate impurities, the solution is ready for further processing, such as SX. As an unexpected result from the leachate processing, 20–30% of the Ni and Co co-crystalize as the double salt after cooling to room temperature, which could provide a shorter route to their recovery.

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

Liquid Sorption-Enhanced Haber–Bosch Process

The use of a liquid sorbent in a traditional Haber-Bosch process enables significant improvements in energy efficiency and potential cost savings for arguably the most important chemical process on the planet. The approach presented in this report employs an incompressible liquid sorbent that absorbs and releases ammonia (NH 3 ) under specific conditions. To achieve this, we investigate reactions of ammonia and pure phosphoric acid (H 3 PO 4 , PA), which rapidly neutralize to form an equilibrated solution of monoammonium phosphate (MAP) and diammonium phosphate (DAP) that functions as a reversible and regenerable sorbent. Through intimate contact of the gas-phase Haber-Bosch reaction mixture with this liquid absorbent, complete equilibrium uptake may be achieved in an appropriately sized separator, and facile separation occurs through the use of independent liquid and gas phases. Following depressurization and release of the ammonia product, only the incompressible fluid needs to be repressurized and returned to the reactor. This study documents proof-of-concept absorption and desorption experiments carried out in 75 mL batch reactors, predominantly charged with precise MAP and DAP mixtures that equilibrate at process-relevant temperatures and pressures. We then assemble the first thermodynamic relationships that underlie this advantaged separation strategy, validated by reactive force field (ReaxFF) interatomic potential simulations, and benchmarked with traditional separation routes via process modeling and technoeconomic analysis. The scale of energy consumption in the century-old Haber-Bosch process is massive, and the elegant liquid sorption approach reported here offers opportunities to enhance its energy efficiency for the next frontier of ammonia synthesis.

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

Structural Reorganization of Noncellulosic Polymers Observed In Situ during Dilute Acid Pretreatment by Small-Angle Neutron Scattering

Production of second-generation bioethanol from lignocellulosic biomass requires pretreatment to open the plant cell wall structure and improve enzyme access. Many different thermochemical pretreatments have been extensively developed and employed, but the exact nature of plant cell wall recalcitrance and the most efficient and economical approach to alter plant cell wall structure via pretreatment still remain elusive. In order to understand the role of noncellulosic switchgrass polymers on the overall efficiency of pretreatment, the structural evolution of the noncellulosic polymers of the plant cell wall were investigated during dilute acid pretreatment (DAP) by employing in-situ small-angle neutron scattering (in-situ SANS). In this study, we observed real-time structural changes not possible to observe by any other technique. To deconvolute the structural evolution of lignin and hemicellulose polymers during DAP, native switchgrass (NATV), and isolated holocellulose (HOLO) and cellulose (CELL) fractions from NATV were studied. Our results show that aggregate particles first appear around 80 °C for NATV and HOLO samples. Further, due to the low temperature and pretreatment severity condition, these particles are likely derived from hemicellulose. The formations of much larger aggregate particles, only observed in the NATV sample, were attributed to lignin. For the HOLO sample, as the temperature and pretreatment severity condition increased, hemicellulose-derived aggregate particle sizes increased, suggesting this process was the nucleation and early stage formation of pseudolignin particles. Consistent with our interpretation of structural evolutions in NATV and HOLO samples, no formation of aggregate particles was observed in CELL samples for the entire duration of the pretreatment. These results suggest that not only lignin but also hemicellulose can form aggregate particles within plant cell walls during pretreatment.

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

A multi-omic characterization of the physiological responses to salt stress in Scenedesmus obliquus UTEX393

Scenedesmus obliquus UTEX393 is a promising microalgal candidate for sustainable biomanufacturing but its limited halotolerance hinders large-scale cultivation in saline environments. To investigate the molecular basis of salt stress responses, we conducted a comprehensive multi-omic analysis integrating genomics, transcriptomics, proteomics, lipidomics, metabolomics, and DNA affinity purification sequencing (DAP-seq). An improved nuclear genome assembly and annotation yielded 19,017 gene models and a 97% BUSCO completeness score, enabling construction of a genome-scale metabolic model. Comparing 15 ppt salinity stress to 5 ppt control, growth and productivity were significantly reduced, accompanied by widespread transcriptomic and proteomic changes. Transcriptomic analysis revealed downregulation of photosynthetic machinery and energy conservation genes, and upregulation of stress-responsive elements such as expansins, flavodoxins, and osmoprotectants. Lipidomic profiling showed accumulation of triacylglycerols (TAGs) and degradation of galactosyl lipids, consistent with a shift toward lipid biosynthesis to mitigate redox imbalance. Depletion of key polar metabolites and branched-chain amino acids suggested a rerouting of central carbon metabolism under stress. DAP-seq identified key transcription factors, including LHY1 and SPL12, that target central metabolic enzymes involved in redox balancing, such as glyceraldehyde-3-phosphate dehydrogenase (GAPDH) and malate dehydrogenase (MDH). These findings establish a regulatory-metabolic framework linking redox stress to lipid accumulation and reveal potential engineering targets to enhance salt tolerance. Overall, the multi-omic analysis supports the “overflow” hypothesis, where impaired photosynthesis results in excess reducing equivalents being diverted into TAG synthesis and highlights transcriptional regulators as candidates for improving algal robustness in brackish environments.

09 BIOMASS FUELS↗
DOE OSTI2021

Charge collection and trapping mechanisms in hexagonal boron nitride epilayers

Understanding charge collection and trapping mechanisms is crucial for using hexagonal boron nitride (h-BN) as active layers for many photonic and electronic devices such as deep UV detectors and emitters, neutron detectors, and single photon emitters. Charge collection and trapping mechanisms in h-BN epilayers have been investigated by probing impurity related optical emissions under an applied electrical field. Our results suggested that the existence of oxygen impurities affects the charge collection efficiency and results in an additional emission peak at 3.75 eV, corresponding to a donor-acceptor pair (DAP) recombination involving O N (oxygen residing on the nitrogen site) donors and the V B -H (boron vacancy bonded with hydrogen complex) deep level acceptors. Experimental results further revealed that the applied electric field induces an anti-correlation between the emission intensity of the DAP transition and the charge collection efficiency from which it was shown that it is possible to find an expression to quantitatively measure the maximum charge collection efficiency in h-BN. The results introduce not only a coherent picture for the relationship between common impurities in h-BN and charge collection and trapping mechanisms but also useful insights into possible approaches to improve the quality, purity, and charge collection of the h-BN epilayers.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗