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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 469 records · Page 26
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Search for flavor-changing neutral current interactions of the top quark mediated by a Higgs boson in proton-proton collisions at 13 TeV

A search for flavor-changing neutral current interactions of the top quark (𝑡) and the Higgs boson (𝐻) is presented. The search is based on proton-proton collision data collected in 2016–2018 at a center-of-mass energy of 13 TeV with the CMS detector at the LHC, and corresponding to an integrated luminosity of 138 fb −1 . Events containing a pair of leptons with the same-sign electric charge and at least one jet are considered. The results are used to constrain the branching fraction (ℬ) of the top quark decaying to a Higgs boson and an up (𝑢) or charm (𝑐) quark. No significant excess above the estimated background was found. The observed (expected) upper limits at a 95% confidence level are found to be 0.072% (0.059%) for ℬ⁡(𝑡 → 𝐻⁡𝑢) and 0.043% (0.062%) for ℬ⁡(𝑡 → 𝐻⁡𝑐). These results are combined with two other searches performed by the CMS Collaboration for flavor-changing neutral current interactions of top quarks and Higgs bosons in final states where the Higgs boson decays to either a pair of photons or a pair of bottom quarks. The resulting observed (expected) upper limits at the 95% confidence level are 0.019% (0.027%) for ℬ⁡(𝑡 → 𝐻⁡𝑢) and 0.037% (0.035%) for ℬ⁡(𝑡 → 𝐻⁡𝑐).

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2020

Two VHH Antibodies Neutralize Botulinum Neurotoxin E1 by Blocking Its Membrane Translocation in Host Cells

Botulinum neurotoxin serotype E (BoNT/E) is one of the major causes of human botulism, which is a life-threatening disease caused by flaccid paralysis of muscles. After receptor-mediated toxin internalization into motor neurons, the translocation domain (HN) of BoNT/E transforms into a protein channel upon vesicle acidification in endosomes and delivers its protease domain (LC) across membrane to enter the neuronal cytosol. It is believed that the rapid onset of BoNT/E intoxication compared to other BoNT serotypes is related to its swift internalization and translocation. We recently identified two neutralizing single-domain camelid antibodies (VHHs) against BoNT/E1 termed JLE-E5 and JLE-E9. Here, we report the crystal structures of these two VHHs bound to the LCHN domain of BoNT/E1. The structures reveal that these VHHs recognize two distinct epitopes that are partially overlapping with the putative transmembrane regions on HN, and therefore could physically block membrane association of BoNT/E1. This is confirmed by our in vitro studies, which show that these VHHs inhibit the structural change of BoNT/E1 at acidic pH and interfere with BoNT/E1 association with lipid vesicles. Therefore, these two VHHs neutralize BoNT/E1 by preventing the transmembrane delivery of LC. Furthermore, structure-based sequence analyses show that the 3-dimensional epitopes of these two VHHs are largely conserved across many BoNT/E subtypes, suggesting a broad-spectrum protection against the BoNT/E family. In summary, this work improves our understanding of the membrane translocation mechanism of BoNT/E and paves the way for developing VHHs as diagnostics or therapeutics for the treatment of BoNT/E intoxication.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2023

Boosting Hydrogen Evolution in Neutral Medium by Accelerating Water Dissociation with Ru Clusters Loaded on Mo 2 CTx MXene

Abstract Electrocatalytic hydrogen evolution reaction (HER) in mild neutral medium is a compelling goal for environmentally sustainable energy conversion, but its development is greatly limited by slow kinetics. Platinum group noble metals exhibit ultra‐high HER activities, but their scarcity and performance instability restrict wide application. Herein, taking advantage of excellent catalyst carrier properties of 2D‐layered transition metal carbides (MXenes), highly dispersed of Ru clusters anchored on Mo 2 CT x MXene are demonstrated as a superior HER electrocatalyst, which is prepared by a facile in situ reduction strategy. The as‐prepared Ru/Mo 2 CT x catalyst exhibits a very low overpotential of 73 mV to achieve a current density of −10 mA cm −2 and Tafel slope of 57 mV dec −1 in neutral medium, surpassing performance of most previously reported MXene‐based catalysts. In addition, Ru/Mo 2 CT x catalyst also presents superior stability compared to commercial Pt/C. Experimental results and theoretical calculations indicate that the interaction between Ru clusters modulates the electronic structure of active sites and promotes H 2 O dissociation and hydrogen desorption.

Wu, Yanze↗
DOE OSTI2022

High‐Energy‐Density Chelated Chromium Flow Battery Electrolyte at Neutral pH

Abstract High‐concentration operation of redox flow batteries (RFBs) is essential for increasing their energy‐storage capacity, but non‐acidic electrolytes struggle to achieve the high concentrations of metal ions dissolved in acid, limiting the development of energy‐dense neutral pH electrolytes. We report neutral pH RFB operation of chromium 1,3‐propylenediaminetetraacetate (CrPDTA) at concentrations of 1.2 M at room temperature and 1.6 M at 40 °C, demonstrating 60% higher negolyte capacity, up to 42.9 Ah L −1 , than previously reported for non‐additive‐utilizing solutions of this promising material. With extended full cell cycling, we demonstrate the importance of buffer selection and pH when using the Fumasep E‐620(K) membrane. Finally, we expand the pH operation range of CrPDTA to pH 7, which when cycled at 100 mA cm −2 against a ferrocyanide posolyte demonstrated excellent coulombic efficiencies >99.7% and energy efficiencies >87%, while operating at almost 700 mV more negative than the thermodynamic hydrogen evolution window.

Chemistry↗
DOE OSTI2023

Trapping an Unexpected/Unprecedented Hexanuclear Ce(III) Hydrolysis Product with Neutral 4‐Amino‐1,2,4‐triazole

Using Ce(III) as both a representative lanthanide and actinide analog, the ability of mixtures of acidic and basic azoles to allow direct access to homoleptic N-donor f-element complexes in one pot reactions from hydrated salts as starting materials was examined by reacting mixtures of 4-amino-1,2,4-triazole (4-NH 2 -1,2,4-Triaz), 5-amino-tetrazole (5-NH 2 -HTetaz), and 1,2,3-triazole (1,2,3-HTriaz) in 1 : 1 and 1 : 3 ratios with CeCl 3 ⋅ 7H 2 O, [C 2 mim] 3 [CeCl 6 ] ([C 2 mim] + =1-ethyl-2-methylimidazolium), and Ce(NO 3 ) 3 ⋅ 6H 2 O. Although unsuccessful in our goal, structural analysis revealed that neutral 4-NH 2 -1,2,4-Triaz is structure directing via η 2 μ 2 κ 2 bridging, with the formation of the dinuclear complexes [Ce 2 Cl 2 (μ 2 -4-NH 2 -1,2,4-Triaz) 4 (H 2 O) 8 ]Cl 4 ⋅ 4H 2 O, [Ce 2 (μ 2 -4-NH 2 -1,2,4-Triaz) 4 (4-NH 2 -1,2,4-Triaz) 2 (Cl) 6 ], and [4-NH 2 -1,2,4-HTriaz][Ce 2 (μ 2 -4-NH 2 -1,2,4-Triaz) 2 (μ 2 -NO 3 )(NO 3 ) 6 (H 2 O) 2 ]. When the synthetic conditions favored hydrolysis, the hexanuclear Ce(III) complex [Ce 6 (μ 3 -O) 4 (μ 3 -OH) 2 (μ 3 -Cl) 2 (Cl) 6 (μ 2 -4-NH 2 -1,2,4-Triaz) 12 ] ⋅ 7H 2 O was isolated. This unexpected hydrolysis product represents the first example of a high nuclearity lanthanide complex where all Ln atoms are pairwise connected through 12 N-donor ligands or 12 neutral bridging ligands of any type, a rare example of incorporation of non-oxo coordinating anions in the M 6 X 8 core, and the first reported Ce(III) hexanuclear complex of this type.

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

Butterfly, Vinylidene-Like, Monobridged and Trans Structures of Si 2 H 2 + : Comparison to the Well-Characterized Neutral Si 2 H 2

This paper investigates four of the constitutional isomers of Si 2 H 2 + , namely the butterfly, vinylidene-like, monobridged, and trans structures. These isomer geometries were all studied using the CCSD(T) method with basis sets as large as cc-pV5Z. Higher level methods CCSDT and CCSDT(Q) were used for final energetics. It is found that the butterfly isomer has the lowest energy, followed by vinylidene-like and monobridged structures; the trans structure has the highest energy of the four. All structures were compared with their neutral counterparts. Partial charges are computed and it is found that all isomers share the positive charge between the silicon atoms. NBO analysis shows that the cation Si-Si bond order is reduced by 0.5 relative to the neutral versions of the same isomer in the case of the butterfly, vinylidene-like, and monobridged; and reduced by 0.6 for the trans isomer. Vibrational frequencies, infrared intensities, and dipole moments are predicted to encourage the spectroscopic identification of Si 2 H 2 + .

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

Combining computational modeling and experimental library screening to affinity-mature VEEV-neutralizing antibody F5

Engineered monoclonal antibodies have proven to be highly effective therapeutics in recent viral outbreaks. However, despite technical advancements, an ability to rapidly adapt or increase antibody affinity and by extension, therapeutic efficacy, has yet to be fully realized. We endeavored to stand-up such a pipeline using molecular modeling combined with experimental library screening to increase the affinity of F5, a monoclonal antibody with potent neutralizing activity against Venezuelan Equine Encephalitis Virus (VEEV), to recombinant VEEV (IAB) E1E2 antigen. We modeled the F5/E1E2 binding interface and generated predictions for mutations to improve binding using a Rosetta-based approach and dTERMen, an informatics approach. The modeling was complicated by the fact that a high-resolution structure of F5 is not available and the H3 loop of F5 exceeds the length for which current modeling approaches can determine a unique structure. A subset of the predicted mutations from both methods were incorporated into a phage display library of scFvs. This library and a library generated by error-prone PCR were screened for binding affinity to the recombinant antigen. Results from the screens identified favorable mutations which were incorporated into 12 human-IgG1 variants. The best variant, containing eight mutations, improved KD from 0.63 nM (parental) to 0.01 nM. While this did not improve neutralization or therapeutic potency of F5 against IAB, it did increase cross-reactivity to other closely related VEEV epizootic and enzootic strains, demonstrating the potential of this method to rapidly adapt existing therapeutics to emerging viral strains.

affinity-maturation↗
DOE OSTI2021

Precision Higgs couplings in neutral naturalness models: an effective field theory approach

The Higgs sector in neutral naturalness models provides a portal to the hidden sectors, and thus measurements of Higgs couplings at current and future colliders play a central role in constraining the parameter space of the model. We investigate a class of neutral naturalness models, in which the Higgs boson is a pseudo-Goldstone boson from the universal SO(N)/SO(N - 1) coset structure. Integrating out the radial mode from the spontaneous global symmetry breaking, we obtain various dimension-six operators in the Standard Model effective field theory, and calculate the low energy Higgs effective potential with radiative corrections included. We perform a χ 2 fit to the Higgs coupling precision measurements at current and future colliders and show that the new physics scale could be explored up to 2.3 (2.4) TeV without (with) the Higgs invisible decay channels at future Higgs factories. The limits are comparable to the indirect constraints obtained via electroweak precision measurements.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2023

Long-lived heavy neutral leptons with a displaced shower signature at $\mathrm{CMS}$

We study the LHC discovery potential in the search for heavy neutral leptons (HNL) with a new signature: a displaced shower in the CMS muon detector, giving rise to a large cluster of hits forming a displaced shower. A new Delphes module is used to model the CMS detector response for such displaced decays. We reinterpret a dedicated CMS search for neutral long-lived particles decaying in the CMS muon endcap detectors for the minimal HNL scenario. We demonstrate that this new strategy is particularly sensitive to active-sterile mixings with τ leptons, due to hadronic τ decays. HNL masses between ~ 1–6 GeV can be accessed for mixings as low as |V τN | 2 ~10 -7 , probing unique regions of parameter space in the τ sector.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2026

Probing CP and flavor violation in neutral kaon decays with ALPs

We analyze the three-body decays of the long-lived neutral kaon K L → ππa, where a is an axion-like particle (ALP), and compare them to the two-body decay K L → π 0 a. While the latter requires both flavor violation (FV) and CP violation (CPV), the former can proceed via FV alone, allowing the ratio of decay rates to serve as a probe of CPV of the underlying UV theory. We emphasize the importance of weak-interaction-induced contributions, often neglected in recent calculations. We explore both minimal and non-minimal flavor-violating scenarios, and identify classes of models where ALP production from neutral three-body decays is comparable to — or even dominates over — the two-body decay, despite its reduced phase space. Finally, we discuss the phenomenological implications of our results and show how these decays can provide complementary probes of ALP couplings beyond those accessible via charged kaon channels.

Axions and ALPs↗
DOE OSTI2020

Signals with six bottom quarks for charged and neutral Higgs bosons

In extensions of two Higgs doublet models with vectorlike quarks, the decays of vectorlike quarks may easily be dominated by cascade decays through charged or neutral Higgs bosons leading to signatures with 6 top or bottom quarks. Since top quark decays also contain bottom quarks, a common signature for many possible decay chains is 6 bottom quarks in the final state. We present a search strategy focusing on this final state and find the mass ranges of vectorlike quarks and Higgs bosons that can be explored at the Large Hadron Collider. Among other results, the sensitivity to the charged and neutral Higgs bosons, extending to about 2 TeV, stands out when compared to models without vectorlike matter.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2021

Tau-jet signatures of vectorlike quark decays to heavy charged and neutral Higgs bosons

We study 4 b + 2 τ and 4 b + 1 τ signatures of heavy neutral and charged Higgs bosons originating from cascade decays of pair-produced new quarks. Decays of vectorlike quarks through heavy Higgses can easily dominate in the two Higgs doublet model of type-II, and the studied signatures are common to many possible decay chains. We design search strategies for these final states and discuss the mass ranges of heavy Higgs bosons and new quarks that can be explored at the Large Hadron Collider as functions of branching ratios in a model independent way. We further combine the results with a similar study focusing on decays which lead to a 6 b final state and interpret the sensitivity to charged and neutral Higgs bosons and vectorlike quarks in the type-II two Higgs doublet model. We find that the LHC reach for their masses extends to well above 2 TeV in the case of an SU(2) doublet quark and to at least 1.8 TeV for a bottom-like SU(2) singlet quark in the whole range of tan β between 1 and 50.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2024

Search for neutral long-lived particles that decay into displaced jets in the ATLAS calorimeter in association with leptons or jets using pp collisions at $\sqrt{\textrm{s}}$ = 13 TeV

A search for neutral long-lived particles (LLPs) decaying in the ATLAS hadronic calorimeter using 140 fb -1 of proton-proton collisions at $\sqrt{s}$ = 13 TeV delivered by the LHC is presented. The analysis is composed of three channels. The first targets pair-produced LLPs, where at least one LLP is produced with sufficiently low boost that its decay products can be resolved as separate jets. The second and third channels target LLPs respectively produced in association with a W or Z boson that decays leptonically. In each channel, different search regions target different kinematic regimes, to cover a broad range of LLP mass hypotheses and models. No excesses of events relative to the background predictions are observed. Higgs boson branching fractions to pairs of hadronically decaying neutral LLPs larger than 1% are excluded at 95% confidence level for proper decay lengths in the range of 30 cm to 4.5 m depending on the LLP mass, a factor of three improvement on previous searches in the hadronic calorimeter. The production of long-lived dark photons in association with a Z boson with cross-sections above 0.1 pb is excluded for dark photon mean proper decay lengths in the range of 20 cm to 50 m, improving previous ATLAS results by an order of magnitude. Finally, long-lived photo-phobic axion-like particle models are probed for the first time by ATLAS, with production cross-sections above 0.1 pb excluded in the 0.1 mm to 10 m range.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2022

First evaluation of meson and τ lepton spectra and search for heavy neutral leptons at ILC beam dump

A beam dump experiment can be seamlessly added to the proposed Inter- national Linear Collider (ILC) program because the high energy electron beam should be dumped after the collision point. The ILC beam dump experiment will provide an excellent opportunity to search for new long-lived particles. Since many of them can be produced by a rare decay of standard model particles, we evaluate spectra of the mesons and τ lepton at the decay based on the PHITS and PYTHIA8 simulations. As a motivated physics case, we study the projected sensitivity of heavy neutral leptons at the ILC beam dump experiment. The heavy neutral leptons can also be produced via deep inelastic scattering and Z boson decay at the ILC main detector, which we include in the projection. With the multi-track signal, the reach would be greatly extended in mass and coupling, even compared with the other proposed searches.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2021

A two-dimensional electron gas suspended above a neutralizing background

Highlights: • Two-dimensional electron gas above a neutralizing jellium background. • Analytic results for the value of the total energy. • Energy contribution originating from separation. • Added energy behaves as an effective kinetic energy term. We consider a two-dimensional electron gas system consisting of a layer of electrons suspended above its jellium neutralizing background counterpart. We investigate the energy of the system in the Hartree–Fock approximation as a function of separation distance between the layer of electrons and the background. We find that the energy of the system is influenced by the separation distance in such a way that the new energy contribution originating from such a separation behaves as an effective kinetic energy term. The increase of the overall energy with increase of the separation distance adversely affects the stability of electron liquid states at high density. The results are derived for a fully spin-polarized (spinless) system of electrons in the thermodynamic limit, but can easily be generalized to a spin unpolarized state.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2021

Structural basis of glycan276-dependent recognition by HIV-1 broadly neutralizing antibodies

Recognition of N-linked glycan at residue N276 (glycan276) at the periphery of the CD4-binding site (CD4bs) on the HIV-envelope trimer is a formidable challenge for many CD4bs-directed antibodies. To understand how this glycan can be recognized, here we isolate two lineages of glycan276-dependent CD4bs antibodies. Antibody CH540-VRC40.01 (named for donor-lineage.clone) neutralizes 81% of a panel of 208 diverse strains, while antibody CH314-VRC33.01 neutralizes 45%. Cryo-electron microscopy (cryo-EM) structures of these two antibodies and 179NC75, a previously identified glycan276-dependent CD4bs antibody, in complex with HIV-envelope trimer reveal substantially different modes of glycan276 recognition. Despite these differences, binding of glycan276-dependent antibodies maintains a glycan276 conformation similar to that observed in the absence of glycan276-binding antibodies. By contrast, glycan276-independent CD4bs antibodies, such as VRC01, displace glycan276 upon binding. These results provide a foundation for understanding antibody recognition of glycan276 and suggest its presence may be crucial for priming immunogens seeking to initiate broad CD4bs recognition.

59 BASIC BIOLOGICAL SCIENCES↗