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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 487 records · Page 27
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Theoretical description of fission yields: Toward a fast and efficient global model

A recently proposed approach to global modeling of fission fragment distributions is extended to account for odd-even staggering in charge yields and for neutron evaporation. We show that the proposed hybrid model can reproduce experimental mass and charge fragment yields, including the odd-even staggering for a wide range of fissioning nuclei. Experimental isotopic yields can be described within a simple neutron evaporation scheme. Here, we also explore fission fragment distributions of exotic neutron-rich and superheavy systems and compare our predictions with other state-of-the art global calculations.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2022

In Situ Synthesized Homochiral Spiroborate Ester Metal–Organic Framework with Mono–, Di–, and Trivalent Cations

Here we report here a one–step method for synthesizing multi–component and in–situ–formed homochiral spiroborate–ester–based metal–organic framework CPM–B1. This unique material successfully integrates COF fragment spiroborate ester within the MOF and simultaneously incorporate homochirality and helicity. In addition, CPM–B1 is a rare example of framework materials that results from the cooperative assembly of three charge–complementary cations: +1 (lithium), +2 (cobalt), and +3 (boron). The sophistication of the co–assembly is further highlighted by the three structural roles of lithium ions. This unique structure contributes to its multi–functional properties such as ionic conductivity and catalytic activity for oxygen reduction reaction (by CPM–B1 carbonized material) and provides a new path to develop MOF materials with complex secondary building units and multi–functional applications.

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

Development of sterically hindered siloxide-functionalized polyoxotungstates for the complexation of 5d-metals

In this study, we extend the family of organosilyl-functionalized trivacant Keggin polyoxotungstates, [PW 9 O 34 (RSiOH) 3 ] 3− (R = n Pr, i Pr, t Bu), through the introduction of bulky aryl and aliphatic silanol substituents, namely phenyl, cyclohexyl and biphenyl. This work was performed in order to study the impact of these large functional groups on the accessibility of the well-defined tridentate coordination site. Coordination of hafnium to these type II hybrid polyoxotungstates was conducted in order to study the ability of the bulkier ligand pockets to support larger cations in comparison to those previously reported (e.g. Ti 4+ , V 3+ , V 5+ , Ge 4+ ). Increased steric hindrance around the coordination site from the biphenyl groups resulted in much longer reaction times for the complexation reaction compared to the other functional groups used, but the impact of our design toward stabilizing reactive species proved limited, as all complexes easily undergo hydrolysis of the Hf-O t Bu bond in the presence of water. As a result, electrochemical investigations of the ligands and hafnium complexes reveal that the redox events centered on the polyoxotungstate core can be tuned by varying the substituents on the silyl fragment, and exhibit a cathodic shift after coordination of the redox inactive tetravalent cation.

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

Spatial Graph Attention and Curiosity-driven Policy for Antiviral Drug Discovery

We developed Distilled Graph Attention Policy Networks (DGAPNs), a curiosity-driven reinforcement learning model to generate novel graph-structured chemical representations that optimize user-defined objectives by efficiently navigating a physically constrained domain. Here, the framework is examined on the task of generating molecules that are designed to bind, noncovalently, to functional sites of SARS-CoV-2 proteins. We present a spatial Graph Attention Network (sGAT) that leverages self-attention over both node and edge attributes as well as encoding spatial structure -- this capability is of considerable interest in areas such as molecular and synthetic biology and drug discovery. An attentional policy network is then introduced to learn decision rules for a dynamic, fragment-based chemical environment, and state-of-the-art policy gradient techniques are employed to train the network with enhanced stability. Exploration is efficiently encouraged by incorporating innovation reward bonuses learned and proposed by random network distillation. In experiments, our framework achieved outstanding results compared to state-of-the-art algorithms, while increasing the diversity of proposed molecules and reducing the complexity of paths to chemical synthesis.

Wu, Yulun↗
DOE OSTI2022

Spatial Graph Attention and Curiosity-driven Policy for Antiviral Drug Discovery

We developed Distilled Graph Attention Policy Networks (DGAPNs), a curiosity-driven reinforcement learning model to generate novel graph-structured chemical representations that optimize user-defined objectives by efficiently navigating a physically constrained domain. The framework is examined on the task of generating molecules that are designed to bind, noncovalently, to functional sites of SARS-CoV-2 proteins. We present a spatial Graph Attention Network (sGAT) that leverages self-attention over both node and edge attributes as well as encoding spatial structure -- this capability is of considerable interest in areas such as molecular and synthetic biology and drug discovery. An attentional policy network is then introduced to learn decision rules for a dynamic, fragment-based chemical environment, and state-of-the-art policy gradient techniques are employed to train the network with enhanced stability. Exploration is efficiently encouraged by incorporating innovation reward bonuses learned and proposed by random network distillation. In experiments, our framework achieved outstanding results compared to state-of-the-art algorithms, while increasing the diversity of proposed molecules and reducing the complexity of paths to chemical synthesis.

Wu, Yulun↗
DOE OSTI2024

Understanding parton evolution in matter from renormalization group analysis

We perform a renormalization group (RG) analysis of collinear hadron production in deep inelastic scattering on nuclei. We consider the limit where the parent parton energy E is large, while the medium opacity remains small. We identify the fixed order and leading enhanced medium contributions to the semi-inclusive cross sections and derive RG equations that resum multiple emissions near the endpoints of the splitting functions at first order in opacity. These evolution equations treat the same type of radiation enhancement in matter as the modified Dokshitzer-Gribov-Lipatov-Altarelli-Parisi approach, but differ in the way one regulates the collinear divergences. They provide a unique analytic insight into the problem of resummation and a faster and more efficient path to phenomenology. The new RG evolution framework is applied to study fragmentation in eA reactions.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2025

Dual-Responsive Macromolecular Surfaces with Binary Patterns

The development of nanopatterned interfaces incorporating multiple stimuli-responsive polymers has great potential for advancing smart sensors and molecular capture devices, yet it remains challenging due to limitations in patterning techniques and “grafting from” methods. Here, we present a binary-patterned surface featuring honeycomb-shaped photothermal polypyrrole (PPy) and thermally responsive poly(ethylene glycol methyl ether acrylate-co-poly(ethylene glycol) methyl ether acrylate) [poly(EGMEA-co-PEGMEA)] brushes within the cavities, fabricated using colloidal lithography and surface-initiated photoinduced electron transfer-reversible addition–fragmentation chain transfer (SI-PET-RAFT) polymerization. The morphology of the surface can be precisely tuned by adjusting the height of each domain. This design integrates unique topographical features with the stimuli-responsiveness of the polymer, enabling the collapse of the copolymer brushes through direct heating or photothermal conversion of PPy under near-IR light. In conclusion, this innovative system offers potential capture-release functionality, providing versatility for diverse applications and enhancing adaptability across different functional scenarios.

Copolymers↗
DOE OSTI2022

Local measurement of bulk thermal diffusivity using photothermal radiometry

Here, an experimental methodology using photothermal radiometry is developed for the accurate measurement of bulk thermal diffusivity of nuclear fuels and materials irradiated to high doses. Under these conditions, nuclear fuels, such as uranium oxide, and moderator materials, such as graphite, become friable, which requires characterization techniques that can accommodate irregularly shaped fragments. Photothermal radiometry, a good candidate for this application, involves locally heating a sample by using a laser and measuring the temperature field by monitoring blackbody radiation. The interaction volume for this study, less than a millimeter, is carefully chosen to sample a statistically significant number of large-scale structural features, such as pores and gas filled bubbles, and is small enough that the sample fragments can be treated as a thermal half-space. The thermal diffusivity standards considered in this study cover a range of thermal diffusivities representative of both fresh and spent nuclear fuels. We also consider a sample having a porous microstructure representative of large-scale structures found in materials irradiated to high doses. Our measurement methodology circumvents complex thermal wave models that address optical diffraction, nonlinear transfer function associated with blackbody radiation, and finite sample size effects. Consequently, the large measurement uncertainty associated with modeling these effects can be avoided. While the emphasis here is on nuclear fuels and materials, this measurement approach is well suited to measure thermal transport in a variety of technologically important materials associated with advanced synthesis techniques. Examples range from small, exotic single crystals grown using hydrothermal growth techniques to additively manufactured components having complex geometries.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Leveraging the Run 3 experience for the evolution of the ATLAS software-based readout towards HL-LHC

The High-Luminosity Large Hadron Collider (HL-LHC), scheduled to start operating in 2030, aims to increase the instantaneous luminosity by a factor of 10 compared to the LHC. To match this increase, the ATLAS experiment has been implementing a major upgrade program divided into two phases. The first phase (Phase-I), completed in 2022, introduced new trigger and detector systems that have been used during the Run 3 data taking period which began in July 2022. These systems have been used in conjunction with the new Data Acquisition (DAQ) Readout system, based on a software application called Software Readout Driver (SW ROD). SW ROD receives and aggregates data from the front-end electronics via the Front-End Link eXchange (FELIX) system and passes aggregated data fragments to the High-Level Trigger (HLT) system. During Run 3, SW ROD operates in parallel with the legacy Readout System (ROS) at an input rate of 100 kHz. For the Phase-II, the legacy ROS will be completely replaced with a new system based on the next generation of FELIX and an evolution of the SW ROD application called Data Handler. Data Handler has the same functional requirements as SW ROD but must be able to operate at an input rate of 1 MHz. To facilitate this evolution the SW ROD has been implemented using plugin architecture. This contribution presents the design and implementation of the SW ROD application for Run 3, along with the strategy for its evolution to the Phase-II Readout system. It discusses the lessons learned during Run 3 and describes the challenges that have been addressed to accomplish the demanding performance requirements of HL-LHC.

Kolos, Serguei [Univ. of California, Irvine, CA (U↗
DOE OSTI2020

DropSynth 2.0: high-fidelity multiplexed gene synthesis in emulsions

Abstract Multiplexed assays allow functional testing of large synthetic libraries of genetic elements, but are limited by the designability, length, fidelity and scale of the input DNA. Here, we improve DropSynth, a low-cost, multiplexed method that builds gene libraries by compartmentalizing and assembling microarray-derived oligonucleotides in vortexed emulsions. By optimizing enzyme choice, adding enzymatic error correction and increasing scale, we show that DropSynth can build thousands of gene-length fragments at >20% fidelity.

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

Search for pairs of scalar leptoquarks decaying into quarks and electrons or muons in $ \sqrt{s}$ = 13 TeV pp collisions with the ATLAS detector

A search for new-physics resonances decaying into a lepton and a jet performed by the ATLAS experiment is presented. Scalar leptoquarks pair-produced in pp collisions at s = 13 TeV at the Large Hadron Collider are considered using an integrated luminosity of 139 fb-1, corresponding to the full Run 2 dataset. They are searched for in events with two electrons or two muons and two or more jets, including jets identified as arising from the fragmentation of c- or b-quarks. The observed yield in each channel is consistent with the Standard Model background expectation. Leptoquarks with masses below 1.8 TeV and 1.7 TeV are excluded in the electron and muon channels, respectively, assuming a branching ratio into a charged lepton and a quark of 100%, with minimal dependence on the quark flavour. Upper limits on the aforementioned branching ratio are also given as a function of the leptoquark mass.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2020

Electrolyte-phobic Surface for the Next-Generation Nanostructured Battery Electrodes

Nanostructured electrodes are among the most important candidates rationally designed to enable high capacity battery chemistry. Nanostructures can solve issues such as the volume change and mechanical fragmentations. However, the high surface area they usually possess would decrease the Coulombic efficiencies, since the side chemical reactions scale with surface area. Moreover, electrodes comprised of nanomaterials have significant intakes of liquid electrolytes, which reduces the overall energy density and increases the cost of the battery. Here we present a new strategy of limiting effective surface area by introducing an “electrolyte-phobic surface”. In this study, a porous Si anode functions as a model material to demonstrate this concept. Silicon boasts high theoretical capacity, but experiences large volume change during its lithiation and delithiation processes. Porous Si can address this volume change problem with the buffer effect of its inner pores. However, porous silicon shows low initial Coulombic efficiencies and high irreversible lithium loss, owing to its intrinsic high surface area. In this report, a covalently linked perfluorinated surface coating layer on porous Si particles serves as an electrolyte-phobic protection layer, minimizing the accessible surface area for the electrolytes, decreasing the side reactions between the electrolyte and Si surface, and thus significantly enhancing the initial Coulombic efficiencies, up to ~88% compared to ~60% for the pristine porous silicon. Meanwhile, the electrolyte-phobic protection layer of Si particles keeps the silicon surface compatible with the conventional polyvinylidene fluoride (PVDF) binder, which helps to stabilize the Si electrode for long-term battery cycling.

Qian, Chenxi↗
DOE OSTI2023

Affinity-matured homotypic interactions induce spectrum of PfCSP structures that influence protection from malaria infection

The generation of high-quality antibody responses to Plasmodium falciparum (Pf) circumsporozoite protein (PfCSP), the primary surface antigen of Pf sporozoites, is paramount to the development of an effective malaria vaccine. Here we present an in-depth structural and functional analysis of a panel of potent antibodies encoded by the immunoglobulin heavy chain variable (IGHV) gene IGHV3-33, which is among the most prevalent and potent antibody families induced in the anti-PfCSP immune response and targets the Asn-Ala-Asn-Pro (NANP) repeat region. Cryo-electron microscopy (cryo-EM) reveals a remarkable spectrum of helical antibody-PfCSP structures stabilized by homotypic interactions between tightly packed fragments antigen binding (Fabs), many of which correlate with somatic hypermutation. We demonstrate a key role of these mutated homotypic contacts for high avidity binding to PfCSP and in protection from Pf malaria infection. Together, these data emphasize the importance of anti-homotypic affinity maturation in the frequent selection of IGHV3–33 antibodies and highlight key features underlying the potent protection of this antibody family.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2021

Computation-guided optimization of split protein systems

Splitting bioactive proteins into conditionally reconstituting fragments is a powerful strategy for building tools to study and control biological systems. However, split proteins often exhibit a high propensity to reconstitute, even without the conditional trigger, limiting their utility. Current approaches for tuning reconstitution propensity are laborious, context-specific or often ineffective. Here, we report a computational design strategy grounded in fundamental protein biophysics to guide experimental evaluation of a sparse set of mutants to identify an optimal functional window. We hypothesized that testing a limited set of mutants would direct subsequent mutagenesis efforts by predicting desirable mutant combinations from a vast mutational landscape. This strategy varies the degree of interfacial destabilization while preserving stability and catalytic activity. We validate our method by solving two distinct split protein design challenges, generating both design and mechanistic insights. Furthermore, this new technology will streamline the generation and use of split protein systems for diverse applications.

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

Characterization of Infrasonic Signatures of Earth-Grazing Fireballs as Analogues to Hypersonic Vehicles (Final Report)

Accurate detection, discrimination, and characterization of high-altitude hypersonic events using infrasonic monitoring are critical to planetary defense and global strategic surveillance. This report synthesizes recent advances achieved through rigorous analysis of infrasonic signatures from natural meteoroids, emphasizing shallow entry-angle meteoroids as essentially proxies for artificial hypersonic systems. Meteoroids naturally encompass diverse velocities, trajectories, altitudes, and fragmentation behaviors, enabling systematic validation of empirical period–yield relationships, waveform morphology classifiers, and trajectory-induced back-azimuth deviation models. Integration of adaptive array-processing enhancements within Cardinal software further extends infrasonic detection sensitivity and signal classification reliability. Collectively these advances, based solely on infrasonic signatures or limited optical data, offer robust methodologies for distinguishing natural from artificial hypersonic sources, significantly reducing event geolocation uncertainties and refining source-function determination. The outcomes detailed herein lay foundational groundwork for improved global hypersonic event-surveillance frameworks, supporting improved security preparedness and informing strategic monitoring and defense policies.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2022

Structural heterogeneity in non-crystalline Te x Se1−x thin films

Rapid crystallization behavior of amorphous TexSe1−x thin films limits the use of these alloys as coatings and in optoelectronic devices. Understanding the short- and medium-range ordering of the amorphous structure and the fundamental physics governing the crystallization of the films is crucial. Although the lack of long range crystalline order restricts the characterization of the amorphous films, electron microscopy offers a way to extract information about the nanoscale ordering. In this paper, the local ordering of amorphous TexSe1−x thin films with x=0.22, 0.61, 0.70, 0.90, and 1 grown by thermal evaporation is investigated using radial distribution function (RDF) and fluctuation electron microscopy (FEM) analysis. RDF results show that the nearest-neighbor distances of selenium (Se) and tellurium (Te) in their crystalline structure are preserved, and their bond lengths increase with the addition of Te. Density functional theory (DFT) calculations predict structures with interatomic distances similar to those measured experimentally. Additionally, fluctuations in atomic coordination are analyzed. Medium range order (MRO) analysis obtained from FEM and DFT calculations suggests that there are at least two populations within the chain network structure, which are close to the Se–Se and Te–Te intrachain distances. For the binary alloy with x > 0.61, TexSe1−x, Te–Te like populations increase and Te fragments might form, suggesting that the glass forming ability decreases rapidly.

Sari, Bengisu (ORCID:0000000244217098)↗
DOE OSTI2024

Versatile allelic replacement and self-excising integrative vectors for plasmid genome mutation and complementation

ABSTRACT The ability to better understand the function of proteins expressed by bacteria has typically relied upon the development of genetic mutant strains. This approach has been especially challenging for plasmid-encoded genes, as most of the previously described allelic replacement vectors are inefficient for plasmid genome mutation as they either rely on plasmid-derived counterselection toxins or depend on other strategies suchsacB,tetA, andrpsLwhich have been proven to be less efficient for mutant selection. Integrative vectors lack chromophore indicators, thus requiring laborious screening or excision of the vector’s backbone relies on the introduction of a flippase (FLP)-expressing plasmid. The allelic replacement vector, designated here as pDG1, expresses an X-Gal hydrolyzing enzyme (BgaB) that can be used for blue/white screening allowing identification of colonies that integrated and successfully removed the mutagenesis plasmid without a bias for those still carrying it. pDG1 was further improved by including the rhamnose-inducible Tse2 toxin as a potent counterselection system. The efficacy of pDG1 was validated by deleting portions of the plasmid-encoded VirB4/D4 type IV secretion system and aerobactin-synthesizing operons inSalmonella enterica. The integrative vectors, which contain an ΦC31attPsite and genes encoding ΦC31 integrase (int), can seamlessly integrate to target ΦC31attBonSalmonellaplasmids or chromosome. These vectors were improved by insertingbgaBand FLP-encoding genes so that, following integration, most of the vector’s backbone encompassingint,bgaB, and FLP genes can be excised by FLP, without the need for another FLP-expressing vector, creating white colonies carrying a stably integrated target gene. As such, we were able to integrate a 9.3-kb DNA fragment toSalmonellachromosome and flipped out most of the integrated vector in one step, leaving the target fragment in the chromosome. IMPORTANCE In spite of the dissemination of multidrug-resistant plasmids among Gram-negative pathogens, including those carrying virulence genes, vector tools for studying plasmid-born genes are lacking. The allelic replacement vectors can be used to generate plasmid or chromosomal mutations including markless point mutations. This is the first report describing a self-excising integrative vector that can be used as a stable single-copy complementing tool to study medically important pathogens includingin vivostudies without the need for antibiotic selection. Overall, our newly developed vectors can be applied for the assessment of the function of plasmid-encoded genes by specifically creating mutations, moving large operons between plasmids and to/from the chromosome, and complementing phenotypes associated with gene mutation. Furthermore, the vectors express chromophores for the detection of target gene modification or colony isolation, avoiding time-consuming screening procedures.

Microbiology↗
DOE OSTI2026

First study of the nuclear response to fast hadrons via angular correlations between pions and slow protons in electron-nucleus scattering

We report on the first measurement of angular correlations between high-energy pions and slow protons in electron-nucleus (eA) scattering, providing a new probe of how a nucleus responds to a fast-moving quark. The experiment employed the CLAS detector with a 5-GeV electron beam incident on deuterium, carbon, iron, and lead targets. For heavier nuclei, the pion-proton correlation function is more spread-out in azimuth than for lighter ones, and this effect is more pronounced in the πp channel than in earlier ππ studies. The proton-to-pion yield ratio likewise rises with nuclear mass, although the increase appears to saturate for the heaviest targets. These trends are qualitatively reproduced by state-of-the-art eA event generators, including BeAGLE, eHIJING, and GiBUU, indicating that current descriptions of target fragmentation rest on sound theoretical footing. At the same time, the precision of our data exposes model-dependent discrepancies, delineating a clear path for future improvements in the treatment of cold-nuclear matter effects in eA scattering.

Correlations↗