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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 397 records · Page 22
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Frequency combs in optically injected terahertz ring quantum cascade lasers

Quantum cascade lasers (QCLs) have emerged as promising candidates for generating chip-scale frequency combs in mid-infrared and terahertz wavelengths. In this work, we demonstrate frequency comb formation in ring terahertz QCLs using the injection of light from a distributed feedback (DFB) laser. The DFB design frequency is chosen to match the modes of the ring cavity (near 3.3 THz), and light from the DFB is injected into the ring QCL via a bus waveguide. By controlling the power and frequency of the optical injection, we show that combs can be selectively formed and controlled in the ring cavity. Numerical modeling suggests that this comb is primarily frequency-modulated in character, with the injection serving to trigger comb formation. We also show that the ring can be used as a filter to control the output of the DFB QCL, potentially being of interest in terahertz photonic integrated circuits. Our work demonstrates that waveguide couplers are a compelling approach for injecting and extracting radiation from ring terahertz combs and offer exciting possibilities for the generation of new comb states in terahertz, such as frequency-modulated waves, solitons, and more.

47 OTHER INSTRUMENTATION↗
DOE OSTI2023

Development of a novel minigenome and recombinant VSV expressing Seoul hantavirus glycoprotein-based assays to identify anti-hantavirus therapeutics

Seoul virus (SEOV) is an emerging global health threat that can cause hemorrhagic fever with renal syndrome (HFRS), which results in case fatality rates of ~2%. There are no approved treatments for SEOV infections. We developed a cell-based assay system to identify potential antiviral compounds for SEOV and generated additional assays to characterize the mode of action of any promising antivirals. Here, to test if candidate antivirals targeted SEOV glycoprotein-mediated entry, we developed a recombinant reporter vesicular stomatitis virus expressing SEOV glycoproteins. To facilitate the identification of candidate antiviral compounds targeting viral transcription/replication, we successfully generated the first reported minigenome system for SEOV. This SEOV minigenome (SEOV-MG) screening assay will also serve as a prototype assay for discovery of small molecules inhibiting replication of other hantaviruses, including Andes and Sin Nombre viruses. Ours is a proof-of-concept study in which we tested several compounds previously reported to have activity against other negative-strand RNA viruses using our newly developed hantavirus antiviral screening systems. These systems can be used under lower biocontainment conditions than those needed for infectious viruses, and identified several compounds with robust anti-SEOV activity. Our findings have important implications for the development of anti-hantavirus therapeutics.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2024

Integrated optical frequency division for microwave and mmWave generation

Abstract The generation of ultra-low-noise microwave and mmWave in miniaturized, chip-based platforms can transform communication, radar and sensing systems 1–3 . Optical frequency division that leverages optical references and optical frequency combs has emerged as a powerful technique to generate microwaves with superior spectral purity than any other approaches 4–7 . Here we demonstrate a miniaturized optical frequency division system that can potentially transfer the approach to a complementary metal-oxide-semiconductor-compatible integrated photonic platform. Phase stability is provided by a large mode volume, planar-waveguide-based optical reference coil cavity 8,9 and is divided down from optical to mmWave frequency by using soliton microcombs generated in a waveguide-coupled microresonator 10–12 . Besides achieving record-low phase noise for integrated photonic mmWave oscillators, these devices can be heterogeneously integrated with semiconductor lasers, amplifiers and photodiodes, holding the potential of large-volume, low-cost manufacturing for fundamental and mass-market applications 13 .

Science & Technology - Other Topics↗
DOE OSTI2023

Novel features of attractors and transseries in nonconformal Bjorken flows

In this work we investigate the impact of conformal symmetry breaking on hydrodynamization of a far-from-equilibrium fluid. We find a new kind of transseries solutions for the nonconformal hydrodynamic equations of a longitudinal boost invariant expanding plasma. The new transseries solutions unveil a rich physical structure which arises due to the interplay of different physical scales. In the perfect fluid case the nonconformal speed of sound slows down the cooling of the temperature due to the emergence of logarithmic corrections that depends on the mass of the particle. Further, these terms propagate into the perturbative and nonperturbative sectors of the transseries once viscous corrections are included. The logarithmic mass contributions increase the asymptotic value of the Knudsen number while decreasing the damping rate of the transient nonhydrodynamic modes and thus, yielding to an extremely slow hydrodynamization process where flow lines merge to their forward attractor at extremely late times. The early time free streaming expansion is modified and receives logarithmic mass corrections induced by the shear-bulk couplings. The global flow structure and numerical analyses carried out in our work demonstrate the existence of local attraction at early and late times for the shear viscous tensor and bulk viscous pressure.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2022

Antimicrobial Peptide Mimics for Clinical Use: Does Size Matter?

The search for efficient antimicrobial therapies that can alleviate suffering caused by infections from resistant bacteria is more urgent than ever before. Infections caused by multi-resistant pathogens represent a significant and increasing burden to healthcare and society and researcher are investigating new classes of bioactive compounds to slow down this development. Antimicrobial peptides from the innate immune system represent one promising class that offers a potential solution to the antibiotic resistance problem due to their mode of action on the microbial membranes. However, challenges associated with pharmacokinetics, bioavailability and off-target toxicity are slowing down the advancement and use of innate defensive peptides. Improving the therapeutic properties of these peptides is a strategy for reducing the clinical limitations and synthetic mimics of antimicrobial peptides are emerging as a promising class of molecules for a variety of antimicrobial applications. These compounds can be made significantly shorter while maintaining, or even improving antimicrobial properties, and several downsized synthetic mimics are now in clinical development for a range of infectious diseases. A variety of strategies can be employed to prepare these small compounds and this review describes the different compounds developed to date by adhering to a minimum pharmacophore based on an amphiphilic balance between cationic charge and hydrophobicity. These compounds can be made as small as dipeptides, circumventing the need for large compounds with elaborate three-dimensional structures to generate simplified and potent antimicrobial mimics for a range of medical applications. This review highlights key and recent development in the field of small antimicrobial peptide mimics as a promising class of antimicrobials, illustrating just how small you can go.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2026

Cosolvent-tuned interactions in ionic liquids: A vibrational and quantum-chemical study of ethylene glycol ratio effects

Ionic liquids (ILs) are attractive media for CO 2 capture but remain limited by viscosity and cost. Blending ILs with ethylene glycol (EG) is a practical route to mitigate these constraints, yet the molecular origins of cosolvent effects and their dependence on composition are not well resolved. We combine Fourier-transform infrared (FT-IR) spectroscopy with quantum-chemical (DFT) analysis to elucidate how the IL:EG molar ratio modulates intermolecular interactions and electronic structure. Computed vibrational frequencies enable mode assignment and deconvolution of overlapping bands, revealing systematic, ratio-dependent shifts and broadenings in (i) EG O–H stretching, (ii) cation and EG C–H stretchings (imidazolium C2–H, C4–H, C5–H, methyl and ethyl groups, -CH2 of EG), (iii) anion signature modes (e.g., CN motifs), and (iv) EG C–O and C–C stretchings, consistent with the redistribution of hydrogen-bonding networks. Molecular electrostatic potential (MESP) maps quantify attenuation of extreme potential regions with increasing EG, indicating progressive screening of cation–anion electrostatic interactions. Quantum Theory of Atoms in Molecules (QTAIM) identifies emergent bond critical points between EG and the IL ions, while Reduced Density Gradient–Noncovalent Interaction (RDG–NCI) analysis differentiates strong directional hydrogen bonds from dispersive contacts across compositions. Together, these results show that EG fraction controls a switch from predominantly ion–ion to mixed ion–EG coordination, altering local polarity and polarizability that underlie the observed FT-IR trends. The framework provides composition–structure–spectrum relationships that can guide rational selection of IL:EG ratios to balance favorable molecular interactions with practical performance targets in scalable CO 2 capture systems.

DAC↗
DOE OSTI2021

Global Theory of Microtearing Modes in the Tokamak Pedestal

The pedestal of H-mode tokamaks displays strong magnetic fluctuations correlated with the evolution of the electron temperature. The microtearing mode (MTM), a temperature-gradient-driven instability that alters magnetic topology, is compatible with these observations. Here we extend the conventional theory of the MTM to include the global variation of the temperature and density profiles. The offset between the rational surface and the location of the pressure gradient maximum (μ) emerges as a crucial parameter for MTM stability. In conclusion, the extended theory matches observations on the Joint European Torus tokamak.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2023

AI-Accelerated Design of Targeted Covalent Inhibitors for SARS-CoV-2

Direct-acting antivirals for the treatment of the COVID-19 pandemic caused by the SARS-CoV-2 virus are needed to complement vaccination efforts. Given the ongoing emergence of new variants, automated experimentation, and active learning based fast workflows for antiviral lead discovery remain critical to our ability to address the pandemic’s evolution in a timely manner. While several such pipelines have been introduced to discover candidates with noncovalent interactions with the main protease (M pro ), here we developed a closed-loop artificial intelligence pipeline to design electrophilic warhead-based covalent candidates. Here, this work introduces a deep learning-assisted automated computational workflow to introduce linkers and an electrophilic “warhead” to design covalent candidates and incorporates cutting-edge experimental techniques for validation. Using this process, promising candidates in the library were screened, and several potential hits were identified and tested experimentally using native mass spectrometry and fluorescence resonance energy transfer (FRET)-based screening assays. We identified four chloroacetamide-based covalent inhibitors of M pro with micromolar affinities (K I of 5.27 μM) using our pipeline. Experimentally resolved binding modes for each compound were determined using room-temperature X-ray crystallography, which is consistent with the predicted poses. The induced conformational changes based on molecular dynamics simulations further suggest that the dynamics may be an important factor to further improve selectivity, thereby effectively lowering KI and reducing toxicity. These results demonstrate the utility of our modular and data-driven approach for potent and selective covalent inhibitor discovery and provide a platform to apply it to other emerging targets.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2020

Local SU(2) × U(1) quark flavor symmetry in the RS bulk

We propose a model of quark flavor based on an additional SU(2) × U(1) local symmetry in a warped extra dimensional bulk. In contrast to other works, we break the additional gauge symmetry in the bulk via two complex scalars which acquire bulk vevs, rather than relying on brane-localized symmetry breaking. A gauge-covariant Kaluza-Klein decomposition of a theory with a bulk spontaneously broken gauge symmetry is performed, and exact expressions for the bulk profiles of all physical particles in such systems are given. The SM quark masses and mixings are then recreated using gauge-covariant bulk quark mass terms and Yukawa-like couplings to the new bulk scalars. A numerical sampling of points in the model parameter space that recreate the quark masses and mixings is performed at a KK scale of M KK = 5 TeV. We then compute the ΔF = 2 4-quark operators arising from our new flavor gauge bosons and scalars, and those arising from Kaluza-Klein modes of SM gauge bosons. By decoupling one of our bulk scalar fields to all quark fields except the right-handed up-like sector, we find that it is possible to greatly suppress tree-level contributions to the highly constrained Kaon mixing parameters. Instead, the dominant constraints on the model emerge from neutral Bd and D meson mixing. These constraints are explored with our numerical sampling of the model parameter space, and the specific contribution of the new flavor gauge bosons and scalars is discussed. We find that for a significant range of realistic flavor gauge couplings, the new gauge bosons compete with the normally dominant gluon flavor-changing currents, but flavor-changing operators emerging from the bulk scalar fields are highly suppressed. Finally, we briefly comment on flavor constraints that are independent of the flavor gauge sector arising from the Z$\overline{b}$ L b L coupling and rare top decays.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2021

Coherent Pulse Echo in Hybrid Magnonics with Multimode Phonons

We report the hybridization of magnons and phonons is playing a critical role in the emerging field of hybrid magnonics because it combines the high tunability of magnetism with the long lifetime of mechanics for comprehensive coherent information processing. Recently there has been increasing interest in thin-film bulk acoustic waves because of their long lifetimes at high frequencies. However, the unique multimode nature of such phonon modes has not been exploited as an important resource for coherent information processing. In this Letter we study the simultaneous hybridization of multiple high-overtone bulk acoustic resonances with a magnon and a microwave mode. The demonstrated multimode hybridization allows us to observe coherent pulse echoes, opening opportunities for both fundamental studies and practical applications of hybrid magnonics.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Transient heat transfer of superfluid He 4 in nonhomogeneous geometries: Second sound, rarefaction, and thermal layer

Transient heat transfer in superfluid 4 He (He II) is a complex process that involves the interplay of the unique counterflow heat-transfer mode, the emission of second-sound waves, and the creation of quantized vortices. Many past researches focused on homogeneous heat transfer of He II in a uniform channel driven by a planar heater. Here, we report our systematic study of He II transient heat transfer in nonhomogeneous geometries that are pertinent to emergent applications. By solving the He II two-fluid equations of motion coupled with Vinen's equation for vortex-line density, we examine and compare the characteristics of transient heat transfer from planar, cylindrical, and spherical heaters in He II. Our results show that as the heater turns on, an outgoing second-sound pulse emerges, within which the vortex-line density grows rapidly. These vortices attenuate the second sound and result in a heated He II layer in front of the heater, i.e., the thermal layer. In the planar case where the vortices are created throughout the space, the second-sound pulse is continuously attenuated, leading to a thick thermal layer that diffusely spreads following the heat pulse. On the contrary, in the cylindrical and the spherical heater cases, vortices are created mainly in a thin thermal layer near the heater surface. As the heat pulse ends, a rarefaction tail develops following the second-sound pulse, in which the temperature drops. This rarefaction tail can promptly suppress the thermal layer and take away the deposited thermal energy. The effects of the heater size, heat flux, pulse duration, and temperature on the thermal-layer dynamics are discussed. We also show how the peak heat flux for the onset of boiling in He II can be studied in our model.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2024

RuralAI in Tomato Farming: Integrated Sensor System, Distributed Computing, and Hierarchical Federated Learning for Crop Health Monitoring

Precision horticulture is evolving due to scalable sensor deployment and machine learning (ML) integration. These advancements boost the operational efficiency of individual farms, balancing the benefits of analytics with autonomy requirements. However, given concerns that affect wide geographic regions (e.g., climate change), there is a need to apply models that span farms. Federated learning (FL) has emerged as a potential solution. FL enables decentralized ML across different farms without sharing private data. Traditional FL assumes simple two-tier network topologies and, thus, falls short of operating on more complex networks found in real-world agricultural scenarios. Networks vary across crops and farms and encompass various sensor data modes, extending across jurisdictions. New hierarchical FL (HFL) approaches are needed for more efficient and context-sensitive model sharing, accommodating regulations across multiple jurisdictions. Here, we present the RuralAI architecture deployment for tomato crop monitoring, featuring sensor field units for soil, crop, and weather data collection. HFL with personalization is used to offer localized and adaptive insights. Model management, aggregation, and transfers are facilitated via a flexible approach, enabling seamless communication between local devices, edge nodes, and the cloud.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2021

Empty perovskites as Coulomb floppy networks: Entropic elasticity and negative thermal expansion

Floppy networks (FNs) provide valuable insight into the origin of anomalous mechanical and thermal properties in soft matter systems, from polymers, rubber, and biomolecules to glasses and granular materials. Here, we use the same FN concept to construct a quantitative microscopic theory of empty perovskites, a family of crystals with ReO 3 structure, which exhibit a number of unusual properties. One remarkable example is ScF 3 , which shows a near-zero-temperature structural instability and large negative thermal expansion (NTE). Furthermore, we trace these effects to an FN-like crystalline architecture formed by strong nearest-neighbor bonds, which is stabilized by net electrostatic repulsion that plays a role similar to osmotic pressure in polymeric gels. NTE in these crystalline solids, which we conceptualize as Coulomb floppy networks, emerges from the tension effect of Coulomb repulsion combined with the FN's entropic elasticity and has the same physical origin as in gels and rubber. Our theory provides an accurate, quantitative description of phonons, thermal expansion, compressibility, and structural phase diagram, all in excellent agreement with experiments. The entropic stabilization of critical soft modes, which play only a secondary role in NTE, explains the observed phase diagram. Significant entropic elasticity resolves the puzzle of a marked, ≈50% discrepancy between the experimentally observed bulk modulus and ab initio calculations. The Coulomb FN approach is potentially applicable to other important materials with markedly covalent bonds, from perovskite oxides to iron chalcogenides, whose anomalous vibrational and structural properties are still poorly understood.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2024

Discovery of GuaB inhibitors with efficacy against Acinetobacter baumannii infection

ABSTRACT Guanine nucleotides are required for growth and viability of cells due to their structural role in DNA and RNA, and their regulatory roles in translation, signal transduction, and cell division. The natural antibiotic mycophenolic acid (MPA) targets the rate-limiting step inde novoguanine nucleotide biosynthesis executed by inosine-5´-monophosphate dehydrogenase (IMPDH). MPA is used clinically as an immunosuppressant, but whetherin vivoinhibition of bacterial IMPDH (GuaB) is a valid antibacterial strategy is controversial. Here, we describe the discovery of extremely potent small molecule GuaB inhibitors (GuaBi) specific to pathogenic bacteria with a low frequency of on-target spontaneous resistance and bactericidal efficacyin vivoagainstAcinetobacter baumanniimouse models of infection. The spectrum of GuaBi activity includes multidrug-resistant pathogens that are a critical priority of new antibiotic development. Co-crystal structures ofA. baumannii, Staphylococcus aureus, andEscherichia coliGuaB proteins bound to inhibitors show comparable binding modes of GuaBi across species and identifies key binding site residues that are predictive of whole-cell activity across both Gram-positive and Gram-negative clades of Bacteria. The clearin vivoefficacy of these small molecule GuaB inhibitors in a model ofA. baumanniiinfection validates GuaB as an essential antibiotic target. IMPORTANCE The emergence of multidrug-resistant bacteria worldwide has renewed interest in discovering antibiotics with novel mechanism of action. For the first time ever, we demonstrate that pharmacological inhibition ofde novoguanine biosynthesis is bactericidal in a mouse model ofAcinetobacter baumanniiinfection. Structural analyses of novel inhibitors explain differences in biochemical and whole-cell activity across bacterial clades and underscore why this discovery may have broad translational impact on treatment of the most recalcitrant bacterial infections.

Microbiology↗
DOE OSTI2023

Phonons in Copper Diphosphide (CuP 2 ): Raman Spectroscopy and Lattice Dynamics Calculations

Copper diphosphide (CuP 2 ) is an emerging binary semiconductor with promising properties for energy conversion and storage applications. While functionality and possible applications of CuP 2 have been studied, there is a curious gap in the investigation of its vibrational properties. In this work, we provide a reference Raman spectrum of CuP 2 , with a complete analysis of all Raman active modes from both experimental and theoretical perspectives. Raman measurements have been performed on polycrystalline CuP 2 thin films with close to stoichiometric composition. Detailed deconvolution of the Raman spectrum with Lorentzian curves has allowed identification of all theoretically predicted Raman active modes (9A g and 9B g ), including their positions and symmetry assignment. Furthermore, calculations of the phonon density of states (PDOS), as well as the phonon dispersions, provide a microscopic understanding of the experimentally observed phonon lines, in addition to the assignment to the specific lattice eigenmodes. We further provide the theoretically predicted positions of the infrared (IR) active modes, along with the simulated IR spectrum from density functional theory (DFT). Overall good agreement is found between the experimental and DFT-calculated Raman spectra of CuP 2 , providing a reference platform for future investigations on this material.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Quantum Squeezing and Sensing with Pseudo-Anti-Parity-Time Symmetry

The emergence of parity-time (PT) symmetry has greatly enriched our study of symmetry-enabled non-Hermitian physics, but the realization of quantum PT symmetry faces an intrinsic issue of unavoidable symmetry-breaking Langevin noises. Here we construct a quantum pseudo-anti-PT (pseudo-APT) symmetry in a two-mode bosonic system without involving Langevin noises. We show that the spontaneous pseudo-APT symmetry breaking leads to an exceptional point, across which there is a transition between different types of quantum squeezing dynamics; i.e., the squeezing factor increases exponentially (oscillates periodically) with time in the pseudo-APT-symmetric (broken) region. Such dramatic changes of squeezing factors and quantum dynamics near the exceptional point are utilized for ultraprecision quantum sensing. These exotic quantum phenomena and sensing applications can be experimentally observed in two physical systems: spontaneous wave mixing nonlinear optics and atomic Bose-Einstein condensates. Furthermore, our Letter offers a physical platform for investigating exciting APT symmetry physics in the quantum realm, paving the way for exploring fundamental quantum non-Hermitian effects and their quantum technological applications.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2021

Rational approach to drug discovery for human schistosomiasis

Human schistosomiasis is a debilitating, life-threatening disease affecting more than 229 million people in as many as 78 countries. There is only one drug of choice effective against all three major species of Schistosoma, praziquantel (PZQ). However, as with many monotherapies, evidence for resistance is emerging in the field and can be selected for in the laboratory. Previously used therapies include oxamniquine (OXA), but shortcomings such as drug resistance and affordability resulted in discontinuation. Employing a genetic, biochemical and molecular approach, a sulfotransferase (SULT-OR) was identified as responsible for OXA drug resistance. By crystallizing SmSULT- OR with OXA, the mode of action of OXA was determined. This information allowed a rational approach to novel drug design. Our team approach with schistosome biologists, medicinal chemists, structural biologists and geneticists has enabled us to develop and test novel drug derivatives of OXA to treat this disease. Using an iterative process for drug development, we have successfully identified derivatives that are effective against all three species of the parasite. One derivative CIDD-0149830 kills 100% of all three human schistosome species within 5 days. The goal is to generate a second therapeutic with a different mode of action that can be used in conjunction with praziquantel to overcome the ever-growing threat of resistance and improve efficacy. The ability and need to design, screen, and develop future, affordable therapeutics to treat human schistosomiasis is critical for successful control program outcomes.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2020

Phonon softening near topological phase transitions

Topological phase transitions occur when the electronic bands change their topological properties, typically featuring the closing of the band gap. While the influence of topological phase transitions on electronic and optical properties has been extensively studied, its implication on phononic properties and thermal transport remains unexplored. In this paper, we use first-principles simulations to show that certain phonon modes are significantly softened near topological phase transitions, leading to increased phonon-phonon scattering and reduced lattice thermal conductivity. We demonstrate this effect using two model systems: pressure induced topological phase transition in ZrTe 5 and chemical composition induced topological phase transition in Hg 1-x Cd x Te. We attribute the phonon softening to emergent Kohn anomalies associated with the closing of the band gap. Our paper reveals the strong connection between electronic band structures and lattice instabilities, and opens up a potential direction towards controlling heat conduction in solids.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗