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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 OSTI2024

Proof-of-concept studies with a computationally designed M pro inhibitor as a synergistic combination regimen alternative to Paxlovid

As the SARS-CoV-2 virus continues to spread and mutate, it remains important to focus not only on preventing spread through vaccination but also on treating infection with direct-acting antivirals (DAA). The approval of Paxlovid, a SARS-CoV-2 main protease (M pro ) DAA, has been significant for treatment of patients. A limitation of this DAA, however, is that the antiviral component, nirmatrelvir, is rapidly metabolized and requires inclusion of a CYP450 3A4 metabolic inhibitor, ritonavir, to boost levels of the active drug. Serious drug–drug interactions can occur with Paxlovid for patients who are also taking other medications metabolized by CYP4503A4, particularly transplant or otherwise immunocompromised patients who are most at risk for SARS-CoV-2 infection and the development of severe symptoms. Developing an alternative antiviral with improved pharmacological properties is critical for treatment of these patients. By using a computational and structure-guided approach, we were able to optimize a 100 to 250 μM screening hit to a potent nanomolar inhibitor and lead compound, Mpro61. In this study, we further evaluate Mpro61 as a lead compound, starting with examination of its mode of binding to SARS-CoV-2 M pro . In vitro pharmacological profiling established a lack of off-target effects, particularly CYP450 3A4 inhibition, as well as potential for synergy with the currently approved alternate antiviral, molnupiravir. Development and subsequent testing of a capsule formulation for oral dosing of Mpro61 in B6-K18-hACE2 mice demonstrated favorable pharmacological properties, efficacy, and synergy with molnupiravir, and complete recovery from subsequent challenge by SARS-CoV-2, establishing Mpro61 as a promising potential preclinical candidate.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2019

Modulation of structure and dynamics of water under alternating electric field and the role of hydrogen bonding

Using Molecular Dynamics simulations, we investigate the effect of alternating (AC) electric field on static and dynamic properties of water. Here, the central question we address is how hydrogen bonds respond to perpetual field-induced dipole reorientations. We assess structural perturbations of water network and changes of hydrogen bond dynamics in a range of alternating electric field strengths and frequencies using a non-polarizable water model, SPC/E, and two distinct polarizable models: SWM4-NDP and BK3. We confirm that AC field causes only moderate structural perturbations. Dynamic properties, including the rates of bond breaking, switching of hydrogen-bonding partners, and diffusion, accelerate with the strength of AC fields. All models reveal a nonmonotonic frequency dependence with fastest dynamics at frequencies around 200 GHz where the period of the field oscillation is commensurate with the average time it takes a typical proton to switch from one acceptor to another. Higher frequencies result in smaller amplitudes of angle oscillations and in reduced probability to complete the switch to another acceptor before the field reversal restores the original configuration. As frequency increases, these effects gradually weaken the influence of the field on the kinetics of hydrogen bonding and the associated rates of translational and rotational diffusion in water.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2021

Analysis of Design Alternatives of Actively Cooled RF Window for MPEX

The Materials Plasma Exposure eXperiment (MPEX) has been designed as a linear plasma divertor simulator in order to address plasma material interaction (PMI) science for next-generation fusion devices. It will have the capability to test neutron irradiated samples with plasma fluxes of greater than 10 24 m -2 s -1 . It is expected to operate steady state for up to 10 6 s to consider PMI affects through reactor end of life. The conceptual design of MPEX was completed in 2019, with preliminary design having begun in 2020. The plasma source for MPEX is a helicon antenna, where the energized helical antenna sits outside of the vacuum in order to minimize impurities in the plasma. It is expected to receive up to 200 kW of continuous power, and so the antenna and the window must be actively cooled. The water-cooled copper antenna has been operated at full power on the Proto-MPEX device (which is a test facility to demonstrate the plasma source and heating systems). The water-cooled window, however, is a novel component that must meet numerous competing requirements. It requires a low dielectric loss to allow the Radio Frequency (RF) power to create the plasma within the vacuum boundary. It must be structurally robust to handle the significant heat flux from the plasma and any heat from dielectric coupling. It must be compatible with the coolant (preferably water). It requires a vacuum seal that minimizes impurities into the plasma and does not compromise the structural integrity of the window. Two window designs have been tested. Results from these tests, where temperatures are measured and heat fluxes inferred from infrared camera data, have been correlated with thermal-structural simulations. When these simulations are extrapolated to the full power steady-state heat fluxes that are expected in MPEX, the designs do not appear to have the necessary structural robustness. This study explores design alternatives for the MPEX helicon antenna window, presents analysis results for several of the alternatives, and shows a viable solution that satisfies the requirements for MPEX operation.

Tipton Jr, Joseph↗
DOE OSTI2013

Alternating lags of QPO harmonics: A generic model and its application to the 67 mHz QPO of GRS 1915+105

A generic model for alternating lags in quasi-periodic oscillation (QPO) harmonics is presented where variations in the photon spectrum are caused by oscillations in two parameters that characterize the spectrum. It is further assumed that variations in one of the parameters are linearly driven by variations in the other after a time delay t{sub d} . It is shown that alternating lags will be observed for a range of t{sub d} values. A phenomenological model based on this generic one is developed that can explain the amplitude and phase lag variation with energy of the fundamental and the next three harmonics of the 67 mHz QPO observed in GRS 1915+105. The phenomenological model also predicts the variation of the Bicoherence phase with energy, which can be checked by further analysis of the observational data.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2011

Dark energy cosmology with the alternative cosmic microwave background data

Recently, in a series of works by Liu and Li (L and L), they claimed that there exists a timing asynchrony of -25.6 ms between the spacecraft attitude and radiometer output timestamps in the original raw WMAP time-ordered data (TOD). L and L reprocessed the WMAP data while the aforementioned timing asynchrony has been corrected, and they obtained an alternative CMB map in which the quadrupole dropped to nearly zero. In the present work, we try to see the implications to dark energy cosmology if L and L are right. While L and L claimed that there is a bug in the WMAP pipeline which leads to significantly different cosmological parameters, an interesting question naturally arises, namely, how robust is the current dark energy cosmology with respect to systematic errors and bugs? So, in this work, we adopt the alternative CMB data of L and L as a strawman to study the robustness of dark energy predictions.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2015

Aspects of neutrino oscillation in alternative gravity theories

Neutrino spin and flavour oscillation in curved spacetime have been studied for the most general static spherically symmetric configuration. Having exploited the spherical symmetry we have confined ourselves to the equatorial plane in order to determine the spin and flavour oscillation frequency in this general set-up. Using the symmetry properties we have derived spin oscillation frequency for neutrino moving along a geodesic or in a circular orbit. Starting from the expression of neutrino spin oscillation frequency we have shown that even in this general context, in high energy limit the spin oscillation frequency for neutrino moving along circular orbit vanishes. We have verified previous results along this line by transforming to Schwarzschild coordinates under appropriate limit. This finally lends itself to the probability of neutrino helicity flip which turns out to be non-zero. While for neutrino flavour oscillation we have derived general results for oscillation phase, which subsequently have been applied to three different gravity theories. One, of them appears as low-energy approximation to string theory, where we have an additional field, namely, dilaton field coupled to Maxwell field tensor. This yields a realization of Reissner-Nordström solution in string theory at low-energy. Next one corresponds to generalization of Schwarzschild solution by introduction of quadratic curvature terms of all possible form to the Einstein-Hilbert action. Finally, we have also discussed regular black hole solutions. In all these cases the flavour oscillation probabilities can be determined for solar neutrinos and thus can be used to put bounds on the parameters of these gravity theories. While for spin oscillation probability, we have considered two cases, Gauss-Bonnet term added to the Einstein-Hilbert action and the f(R) gravity theory. In both these cases we could impose bounds on the parameters which are consistent with previous considerations. In a nutshell, in this work we have presented both spin and flavour oscillation frequency of neutrino in most general static spherically symmetric spacetime, encompassing a vast class of solutions, which when applied to three such instances in alternative theories for flavour oscillation and two alternative theories for spin oscillation put bounds on the parameters of these theories. Implications are also discussed.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2024

Divergent urban land trajectories under alternative population projections within the Shared Socioeconomic Pathways

Population change is a main driver behind global environmental change, including urban land expansion. In future scenario modeling, assumptions regarding how populations will change locally, despite identical global constraints of Shared Socioeconomic Pathways (SSPs), can have dramatic effects on subsequent regional urbanization. Using a spatial modeling experiment at high resolution (1 km), this study compared how two alternative US population projections, varying in the spatially explicit nature of demographic patterns and migration, affect urban land dynamics simulated by the Spatially Explicit, Long-term, Empirical City development (SELECT) model for SSP2, SSP3, and SSP5. The population projections included: (1) newer downscaled state-specific population (SP) projections inclusive of updated international and domestic migration estimates, and (2) prevailing downscaled national-level projections (NP) agnostic to localized demographic processes. Our work shows that alternative population inputs, even those under the same SSP, can lead to dramatic and complex differences in urban land outcomes. Under the SP projection, urbanization displays more of an extensification pattern compared to the NP projection. This suggests that recent demographic information supports more extreme urban extensification and land pressures on existing rural areas in the US than previously anticipated. Urban land outcomes to population inputs were spatially variable where areas in close spatial proximity showed divergent patterns, reflective of the spatially complex urbanization processes that can be accommodated in SELECT. Although different population projections and assumptions led to divergent outcomes, urban land development is not a linear product of population change but the result of complex relationships between population, dynamic urbanization processes, stages of urban development maturity, and feedback mechanisms. These findings highlight the importance of accounting for spatial variations in the population projections, but also urbanization process to accurately project long-term urban land patterns.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2021

Ethyl Formate as a Methyl Bromide Alternative for Fumigation of Citrus: Efficacy, Fruit Quality, and Workplace Safety

Abstract Ethyl formate (EF) was evaluated as a potential alternative to methyl bromide (MB) for phytosanitary treatment of imported citrus fruit in the Republic of Korea. Planococcus citri (Risso) (Hemiptera: Pseudococcidae), a mealybug with known tolerance against EF and MB, was used as a representative pest to test efficacy of the two fumigants against eggs. In nine commercial-scale refrigerated container (67.5 m3) trials using imported orange, lemon and grapefruit, EF applied at the currently approved dose for citrus (70 g·m-3 at 5°C for 4 h, developed for Aspidiotus excisus Green (Hemiptera: Diaspididae), a species less EF tolerant than P. citri) resulted in 76.9–98.3% mortality of P. citri eggs. The EF treatment did not affect the sugar content or the color of peel and pulp of the treated fruit. When oranges were treated according to the current MB (64 g·m-3 at >5°C for 2 h) or EF treatment guidelines, the concentration of fumigant around the fruit fluctuated between 9.4 and 185.1 ppm for EF and 9.5–203.0 ppm for MB during the 72-h post-fumigation processes (venting [0–2 h], transportation to storage [2–24 h], and storage periods [24–72 h]) with both EF and MB maintained between 10 and 100 ppm during the storage period. Considering the efficacy of EF, its apparent lack of phytotoxicity, and its more manageable threshold limit value for humans (100 ppm EF compared to 1 ppm MB for an 8-h time weighted average exposure), our results suggest that EF may be a promising alternative to MB for the phytosanitary treatment of imported citrus in Korea.

Entomology↗
DOE OSTI2023

Crystal structures of ‘ALternative Isoinformational ENgineered’ DNA in B-form

The first structural model of duplex DNA reported in 1953 by Watson & Crick presented the double helix in B-form, the form that genomic DNA exists in much of the time. Thus, artificial DNA seeking to mimic the properties of natural DNA should also be able to adopt B-form. Using a host–guest system in which Moloney murine leukemia virus reverse transcriptase serves as the host and DNA as the guests, we determined high-resolution crystal structures of three complexes including 5'-CTTBPPBBSSZZSAAG, 5'-CTTSSPBZPSZBBAAG and 5'-CTTZZPBSBSZPPAAG with 10 consecutive unnatural nucleobase pairs in B-form within self-complementary 16 bp duplex oligonucleotides. We refer to this ALternative Isoinformational ENgineered (ALIEN) genetic system containing two nucleobase pairs (P:Z, pairing 2-amino-imidazo-[1,2-a]-1,3,5-triazin-(8H)-4-one with 6-amino-5-nitro-(1H)-pyridin-2-one, and B:S, 6-amino-4-hydroxy-5-(1H)-purin-2-one with 3-methyl-6-amino-pyrimidin-2-one) as ALIEN DNA. We characterized both position- and sequence-specific helical, nucleobase pair and dinucleotide step parameters of P:Z and B:S pairs in the context of B-form DNA. We conclude that ALIEN DNA exhibits structural features that vary with sequence. Further, Z can participate in alternative stacking modes within a similar sequence context as captured in two different structures. This finding suggests that ALIEN DNA may have a larger repertoire of B-form structures than natural DNA.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2015

Regulation of alternative splicing in Drosophila by 56 RNA binding proteins

Alternative splicing is regulated by RNA binding proteins (RBPs) that recognize pre-mRNA sequence elements and activate or repress adjacent exons. We used RNA interference and RNA-seq to identify splicing events regulated by 56 Drosophila proteins, some previously unknown to regulate splicing. Nearly all proteins affected alternative first exons, suggesting that RBPs play important roles in first exon choice. Half of the splicing events were regulated by multiple proteins, demonstrating extensive combinatorial regulation. We observed that SR and hnRNP proteins tend to act coordinately with each other, not antagonistically. We also identified a cross-regulatory network where splicing regulators affected the splicing of pre-mRNAs encoding other splicing regulators. In conclusion, this large-scale study substantially enhances our understanding of recent models of splicing regulation and provides a resource of thousands of exons that are regulated by 56 diverse RBPs.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2011

Alternate two-dimensional quantum walk with a single-qubit coin

We have recently proposed a two-dimensional quantum walk where the requirement of a higher dimensionality of the coin space is substituted with the alternance of the directions in which the walker can move [C. Di Franco, M. Mc Gettrick, and Th. Busch, Phys. Rev. Lett. 106, 080502 (2011)]. For a particular initial state of the coin, this walk is able to perfectly reproduce the spatial probability distribution of the nonlocalized case of the Grover walk. Here, we present a more detailed proof of this equivalence. We also extend the analysis to other initial states in order to provide a more complete picture of our walk. We show that this scheme outperforms the Grover walk in the generation of x-y spatial entanglement for any initial condition, with the maximum entanglement obtained in the case of the particular aforementioned state. Finally, the equivalence is generalized to wider classes of quantum walks and a limit theorem for the alternate walk in this context is presented.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2024

Repulsive Tomonaga-Luttinger liquid in the quasi-one-dimensional alternating spin-$\frac{1}{2}$ antiferromagnet NaVOPO 4

Here, we probe the magnetic field-induced Tomonaga-Luttinger liquid (TLL) state in the bond-alternating spin1/2 antiferromagnetic (AFM) chain compound NaVOPO 4 using thermodynamic as well as local μSR and 31 P NMR probes down to mK temperatures in magnetic fields up to 14 T. The μSR and NMR relaxation rates in the gapless TLL regime decay slowly following characteristic power-law behavior, enabling us to directly determine the interaction parameter K as a function of the magnetic field. These estimates are crosschecked using magnetization and specific heat data. The field-dependent K lies in the range of 0.4 < K < 1 and indicates the repulsive nature of interactions between the spinless fermions, in line with the theoretical predictions. This renders NaVOPO 4 the first experimental realization of TLL with repulsive fermionic interactions in hitherto studied S = 1/2 bond-alternating AFM-AFM chain compounds.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2017

Alternative structure of TiO 2 with higher energy valence band edge

We introduce an alternative structure of TiO 2 anatase that has a higher energy oxygen p-like valence band maximum than pristine TiO 2 anatase and thus has a much better alignment with the water splitting levels. This alternative structure is unique when considering a large subspace of possible structural distortions of TiO 2 anatase. We propose two routes towards this state and believe that one of them might have been realized in the recently discovered so-called black TiO 2 .

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2011

Parity splitting and E1/E2 branching in the alternating parity band of {sup 240}Pu from two-center octupole wave functions using supersymmetric quantum mechanics

An interpretation is suggested of the recently published experimental data on the alternating parity bands in {sup 240}Pu. The interpretation is based on the assumption that the main role in the description of the properties of the alternating parity bands plays the octupole mode which preserves the axial symmetry. The mathematical technique of the supersymmetric quantum mechanics is used for the realization of the model with the two-center octupole wave functions. A good description of the parity splitting and of the ratio of the dipole and quadrupole transitional moments is obtained for the first two bands.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2014

Alternative similarity renormalization group generators in nuclear structure calculations

The similarity renormalization group (SRG) has been successfully applied to soften interactions for ab initio nuclear calculations. In almost all practical applications in nuclear physics, an SRG generator with the kinetic energy operator is used. With this choice, a fast convergence of many-body calculations can be achieved, but at the same time substantial three-body interactions are induced even if one starts from a purely two-nucleon (NN) Hamiltonian. Three-nucleon (3N) interactions can be handled by modern many-body methods. However, it has been observed that when including initial chiral 3N forces in the Hamiltonian, the SRG transformations induce a non-negligible four-nucleon interaction that cannot be currently included in the calculations for technical reasons. Consequently, it is essential to investigate alternative SRG generators that might suppress the induction of many-body forces while at the same time might preserve the good convergence. Here in this work we test two alternative generators with operators of block structure in the harmonic oscillator basis. In the no-core shell model calculations for 3 H, 4 He, and 6 Li with chiral NN force, we demonstrate that their performances appear quite promising.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2011

Bumpy black holes in alternative theories of gravity

We generalize the bumpy black hole framework to allow for alternative theory deformations. We construct two model-independent parametric deviations from the Kerr metric: one built from a generalization of the quasi-Kerr and bumpy metrics and one built directly from perturbations of the Kerr spacetime in Lewis-Papapetrou form. We find the conditions that these 'bumps' must satisfy for there to exist an approximate second-order Killing tensor so that the perturbed spacetime still possesses three constants of the motion (a deformed energy, angular momentum and Carter constant) and the geodesic equations can be written in first-order form. We map these parametrized metrics to each other via a diffeomorphism and to known analytical black hole solutions in alternative theories of gravity. The parametrized metrics presented here serve as frameworks for the systematic calculation of extreme mass-ratio inspiral waveforms in parametrized non-general relativity theories and the investigation of the accuracy to which space-borne gravitational wave detectors can constrain such deviations.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2011

Slowly rotating black holes in alternative theories of gravity

We present, in closed analytic form, a general stationary, slowly rotating black hole, which is a solution to a large class of alternative theories of gravity in four dimensions. In these theories, the Einstein-Hilbert action is supplemented by all possible quadratic, algebraic curvature invariants coupled to a scalar field. The solution is found as a deformation of the Schwarzschild metric in general relativity. We explicitly derive the changes to the orbital frequency at the innermost stable circular orbit and at the light ring in closed form. These results could be useful when comparing general relativity against alternative theories by (say) measurements of x-ray emission in accretion disks, or by stellar motion around supermassive black holes. When gravitational-wave astronomy comes into force, strong constraints on the coupling parameters can in principle be made.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2016

Alternative first-principles calculation of entropy for liquids

Here, w present an alternative method for interpreting the velocity autocorrelation function (VACF) of a fluid with application to extracting the entropy in a manner similar to the methods developed by Lin et al. [J. Chem. Phys. 119, 11792 (2003)] and improved upon by Desjarlais [Phys. Rev. E 88, 062145 (2013)]. The liquid VACF is decomposed into two components, one gas and one solid, and each contribution's entropic portion is calculated. But, we fit both the gas and solid portions of the VACF in the time domain. This approach is applied to a single-component liquid (a two-phase model of liquid Al at the melt line) and two different two-component systems: a superionic-to-superionic (bcc to fcc) phase transition in H 2 O at high temperatures and pressures and a metastable liquid state of MgO. Finally, for all three examples, comparisons to existing results in the literature demonstrate the validity of our alternative.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗