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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 271 records · Page 15
All sourcesNASA NTRSDOE OSTI
DOE OSTI2019

The helix⁻inversion mechanism in double₋stranded helical oligomers bridged by rotary cyclic boronate esters

Attracted by the numerous regulatory functions of double-helical biopolymers such as DNA, many researchers have synthesized various double-helical systems. A recently synthesized double-stranded helical oligomer covalently bridged by rotary boronate esters (BBDD) was shown to undergo helix-inversion that might serve as platform to design rotor systems. Yet, the detailed helix-inversion mechanism could not be investigated experimentally. Direct molecular dynamics simulations based on density-functional tight-binding energies and gradients computed on-the-fly reveal that disentanglement to the unraveled form and following exchange of the twisted terminal trimethylsilyl (TMS) groups are prerequisites for the observed helix-inversion. The possibility of mean force confirms that the originally assumed “concurrent” rotation of the boronate esters and the helix-inversion involves shorter time scale “step-wise” processes, triggered by the disentanglement and exchange of the TMS groups. These results suggest that inversion dynamics of double-helical molecules such as BBDD may be controllable by chemical fine-tuning of the terminal groups.

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

Divergent responses of spring phenology to daytime and nighttime warming

Spring phenology (i.e., start of season, SOS) has shifted earlier in response to warmer temperatures. However, the respective influences of daytime and nighttime temperatures on SOS changes remain poorly understood. Here we characterized the responses of satellite-derived SOS to minimum temperature (Tmin) and maximum temperature (Tmax) across Appalachian Trail regions in the Eastern United States during 2000-2013. We found SOS responded differently to Tmin and Tmax at 81.5% of the study area. Furthermore, the SOS responses to Tmin and Tmax both changed across space, and specifically, these two responses showed significant divergent trends from cold to warm regions (P<0.001). We propose a new framework utilizing both Tmin and Tmax, instead of daily average temperature, in modeling phenology. This study, for the first time, disentangled phenological responses to daytime temperature from nighttime temperature across a wide range of temperatures. The findings suggest that model projections of future phenological changes should incorporate the divergent phenology responses to daytime and nighttime temperatures, in order to improve the representation of land-atmosphere interactions in Earth system models in light of asymmetric diurnal warming.

asymmetric warming, temperature sensitivity, Appal↗
DOE OSTI2023

State Preparation of Antisymmetrized Geminal Power on a Quantum Computer without Number Projection

The antisymmetrized geminal power (AGP) is equivalent to the number projected Bardeen–Cooper–Schrieffer (PBCS) wave function. It is also an elementary symmetric polynomial (ESP) state. We generalize previous research on deterministically implementing the Dicke state to a state preparation algorithm for an ESP state, or equivalently AGP, on a quantum computer. Our method is deterministic and has polynomial cost, and it does not rely on number symmetry breaking and restoration. We also show that our circuit is equivalent to a disentangled unitary paired coupled cluster operator and a layer of unitary Jastrow operator acting on a single Slater determinant. Here, the method presented herein highlights the ability of disentangled unitary coupled cluster to capture nontrivial entanglement properties that are hardly accessible with traditional Hartree–Fock based electronic structure methods.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2024

Four-Terminal Electrochemistry: A Back-Gate Controls the Electrochemical Potential of a 2D Working Electrode

We demonstrate that ultrathin semiconductor working electrodes integrated into metal–insulator–semiconductor (MIS) stacks are an enabling platform for understanding non-Faradaic semiconductor electrochemistry. Furthermore, 5 nm thick ZnO electrodes were deposited on 30 nm HfO 2 dielectric on a Pd “gate” electrode. Application of a bias V G between the Pd gate and the ZnO electrode causes electrons to accumulate in the ZnO layer as measured by recording the in-plane sheet conductance. By contacting the top surface of the ZnO layer with the electrolyte in a conventional three-electrode electrochemical cell, we show that the gate voltage V G modulates the electrochemical potential V ZnO of the ZnO film with respect to a reference electrode. Electrochemical potential changes ΔV ZnO up to –1 V vs Ag/Ag + are achieved for V G = +7 V. Furthermore, by measuring V ZnO vs V G , we extract the quantum capacitance CQ of the ZnO film as a function of the Fermi-level position, which provides a direct measure of the ZnO electronic density of states (DOS). Finally, we demonstrate that the gated ZnO working electrodes can disentangle the two principal components of electrochemical potential, namely, the Fermi-level shift Δδ and the double-layer charging energy eΔΦ EDL . This disentanglement hinges on a fundamental difference between back-gating and normal electrochemical control, namely, that electrochemical control requires double-layer charging, while back-gate control does not. Collectively, the results show that the backside gate electrode is an effective fourth terminal that enables measurements that are difficult to achieve in conventional three-terminal electrochemical setups.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Stress Relaxation in Highly Oriented Melts of Entangled Polymers

Here, molecular dynamics simulations are used to study relaxation of entangled polymer melts deformed far from equilibrium by uniaxial extensional flow. Melts are elongated to a Hencky strain of 6 at Rouse–Weissenberg numbers from 0.16 to 25, producing states with a wide range of chain alignment. Then flow is ceased and the systems are allowed to relax until twice the equilibrium disentanglement time. The relaxation of the stress is correlated with changes in the conformation of chains and the geometry of the tube confining them. Independent of initial alignment, chains relax to conformations consistent with the equilibrium tube length and diameter on the equilibrium Rouse time. Subsequent relaxation is the same for all systems and controlled by the equilibrium distentanglement time. These results are counter to prior work that indicates orientation causes a large, stretch-dependent reduction in the entanglement density that can only be recovered slowly by reptation on the equilibrium disentanglement time, raising fundamental questions about the nature of entanglement in aligned polymer melts.

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

Estimating the CO 2 Fertilization Effect on Extratropical Forest Productivity From Flux‐Tower Observations

Abstract The land sink of anthropogenic carbon emissions, a crucial component of mitigating climate change, is primarily attributed to the CO 2 fertilization effect on global gross primary productivity (GPP). However, direct observational evidence of this effect remains scarce, hampered by challenges in disentangling the CO 2 fertilization effect from other long‐term confounding drivers, particularly climatic changes. Here, we introduce a novel statistical approach to separate the CO 2 fertilization effect on photosynthetic carbon uptake using eddy covariance (EC) records across 38 extratropical forest sites. We find the median stimulation rate of GPP to be 3.2 ± 0.9 gC m −2 yr −1 ppm −1 (or 16.4 ± 4.2% per 100 ppm) under increasing atmospheric CO 2 across these sites, respectively. To validate the robustness of our findings, we test our statistical method using factorial simulations of an ensemble of process‐based land surface models. We address additional factors, including nitrogen deposition and land management, that may impact plant productivity, potentially confounding the attribution to the CO 2 fertilization effect. Assuming these site‐specific effects offset to some extent across sites as random factors, the estimated median value still reflects the strength of the CO 2 fertilization effect. However, disentanglement of these long‐term effects, often inseparable by timescale, requires further causal research. Our study provides direct evidence that the photosynthetic stimulation is maintained under long‐term CO 2 fertilization across multiple EC sites. Such observation‐based quantification is key to constraining the long‐standing uncertainties in the land carbon cycle under rising CO 2 concentrations.

Environmental Sciences & Ecology↗
DOE OSTI2026

Evolution of size-selected Pt cluster catalysts on prototypical oxide supports

The current quest for new pathways into sustainable, efficient and durable energy conversion technologies makes the used for a fundamental understanding of the atomic-scale phenomena underlying catalytic processes ever more pressing. In this context, characterizing catalyst particles in situ provides valuable information about the evolution of their composition, structure, oxidation state and charge state during an ongoing process. To disentangle the influence of individual parameters – temperature, pressure, gas composition, cluster size, as well as support acidity, redox state and defect density – it is crucial to control them precisely and separately in experiments. At the example of size-selected Pt n clusters – i.e. sub-nm particles defined to the exact number of atoms – on flat oxide supports, we follow their rich evolution phenomena via (synchrotron-based) X-ray photoelectron spectroscopy (XPS) and scanning tunnelling microscopy (STM) during temperature ramps and in various gas environments. Here, we present our experience with these highly defined, yet complicated-to-create samples in ultra-high vacuum (UHV) and at mbar pressures. We discuss their stability during transport to synchrotrons and under reaction conditions on three prototypical oxide supports and show the various phenomena that can be disentangled. Ptn clusters on the non-reducible silicon dioxide, SiO 2 , remain size-selected and show remarkable stability. Doping strongly influences the size-dependent binding energy shifts and changes the Pt response to oxidative and reaction conditions, which we attribute to different cluster geometries: p-type doping leads to wetting, enhanced sinter resistance and a diminished response to oxidative environments, compared to clusters on n-type doped samples. We compare the system with our previous findings of a similar change in dimensionality for Pt 20 clusters on the reducible ceria, CeO 2 (111), support, induced by modulation of its O vacancy density. The Pt n /CeO 2 system is particularly interesting for strategies to stabilize and redisperse Pt clusters dynamically. Finally, we study the evolution of Pt n clusters on another reducible oxide support, magnetite, Fe 3 O 4 (001), in 0.1 mbar alternating redox conditions at RT and elevated temperature. In analogy to findings previously reported for Pt/TiO 2 (110), the clusters either become encapsulated by a thin oxide film via strong metal–support interaction (SMSI) or deeply buried in the magnetite. Overall, our approach of following the evolution of size-selected clusters on oxide supports leads to fundamental atomic-scale insights on nano-scale catalyst materials, on our path to sustainable, dynamic and self-repairing catalysts.

Falling, Lorenz J. [Technical Univ. of Munich (Ger↗
DOE OSTI2011

Baryon spectroscopy at CLAS and CLAS12

The N* programme at CLAS in Jefferson Lab is dedicated to the study of the spectrum of baryon resonances and the search for missing resonances. Recent developments in polarized beams and targets at CLAS have made it possible to measure many of the single and double polarization observables which are necessary to disentangle the contributing processes. In particular, CLAS is well on the way to making the first complete measurement on pseudoscalar meson production. The current status of the N* program is presented together with preliminary results from recently completed experiments. A brief overview of the hadron spectroscopy capabilities of the upgraded CLAS12 detector is also be presented, with emphasis on the plans for a tagged, quasi real photon beam.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2019

Experimental setup combining in situ hard X-ray photoelectron spectroscopy and real-time surface X-ray diffraction for characterizing atomic and electronic structure evolution during complex oxide heterostructure growth

We describe the next-generation system for in situ characterization of a complex oxide thin film and heterostructure growth by pulsed laser deposition (PLD) using synchrotron hard X-rays. The system consists of a PLD chamber mounted on a diffractometer allowing both real-time surface X-ray diffraction (SXRD) and in situ hard X-ray photoelectron spectroscopy (HAXPES). HAXPES is performed in the incident X-ray energy range from 4 to 12 keV using a Scienta EW4000 electron energy analyzer mounted on the PLD chamber fixed parallel with the surface normal. In addition to the standard application mode of HAXPES for disentangling surface from bulk properties, the increased penetration depth of high energy photoelectrons is used for investigation of the electronic structure changes through thin films grown deliberately as variable thickness capping layers. Such heterostructures represent model systems for investigating a variety of critical thickness and dead layer phenomena observed at complex oxide interfaces. In this new mode of operation, in situ HAXPES is used to determine the electronic structure associated with unique structural features identified by real-time SXRD during thin film growth. The system is configured for using both laboratory excitation sources off-line and on-line operation at beamline 33-ID-D at the Advanced Photon Source. We illustrate the performance of the system by preliminary scattering and spectroscopic data on oxygen vacancy ordering induced perovskite-to-brownmillerite reversible phase transformation in La 2/3 Sr 1/3 MnO 3 films capped with oxygen deficient SrTiO 3–δ (100) layers of varying thickness.

47 OTHER INSTRUMENTATION↗
DOE OSTI2021

A classification of invertible phases of bosonic quantum lattice systems in one dimension

We study invertible states of 1D bosonic quantum lattice systems. Here we show that every invertible 1D state is in a trivial phase: after tensoring with some unentangled ancillas, it can be disentangled by a fuzzy analog of a finite-depth quantum circuit. If an invertible state has symmetries, it may be impossible to disentangle it in a way that preserves the symmetries, even after adding unentagled ancillas. We show that in the case of a finite unitary symmetry G , the only obstruction is an index valued in degree-2 cohomology of G . We show that two invertible G -invariant states are in the same phase if and only if their indices coincide.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2014

A strict test of stellar evolution models: The absolute dimensions of the massive benchmark eclipsing binary V578 Mon

We determine the absolute dimensions of the eclipsing binary V578 Mon, a detached system of two early B-type stars (B0V + B1V, P = 2.40848 days) in the star-forming region NGC 2244 of the Rosette Nebula. From the light curve analysis of 40 yr of photometry and the analysis of HERMES spectra, we find radii of 5.41 ± 0.04 R{sub ☉} and 4.29 ± 0.05 R{sub ☉}, and temperatures of 30,000 ± 500 K and 25,750 ± 435 K, respectively. We find that our disentangled component spectra for V578 Mon agree well with previous spectral disentangling from the literature. We also reconfirm the previous spectroscopic orbit of V578 Mon finding that masses of 14.54 ± 0.08 M{sub ☉} and 10.29 ± 0.06 M{sub ☉} are fully compatible with the new analysis. We compare the absolute dimensions to the rotating models of the Geneva and Utrecht groups and the models of the Granada group. We find that all three sets of models marginally reproduce the absolute dimensions of both stars with a common age within the uncertainty for gravity-effective temperature isochrones. However, there are some apparent age discrepancies for the corresponding mass-radius isochrones. Models with larger convective overshoot, >0.35, worked best. Combined with our previously determined apsidal motion of 0.07089{sub −0.00013}{sup +0.00021} deg cycle{sup –1}, we compute the internal structure constants (tidal Love number) for the Newtonian and general relativistic contribution to the apsidal motion as log k {sub 2} = –1.975 ± 0.017 and log k {sub 2} = –3.412 ± 0.018, respectively. We find the relativistic contribution to the apsidal motion to be small, <4%. We find that the prediction of log k {sub 2,theo} = –2.005 ± 0.025 of the Granada models fully agrees with our observed log k {sub 2}.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2012

OF 'COCKTAIL PARTIES' AND EXOPLANETS

The characterization of ever smaller and fainter extrasolar planets requires an intricate understanding of one's data and the analysis techniques used. Correcting the raw data at the 10{sup -4} level of accuracy in flux is one of the central challenges. This can be difficult for instruments that do not feature a calibration plan for such high precision measurements. Here, it is not always obvious how to de-correlate the data using auxiliary information of the instrument and it becomes paramount to know how well one can disentangle instrument systematics from one's data, given nothing but the data themselves. We propose a non-parametric machine learning algorithm, based on the concept of independent component analysis, to de-convolve the systematic noise and all non-Gaussian signals from the desired astrophysical signal. Such a 'blind' signal de-mixing is commonly known as the 'Cocktail Party problem' in signal processing. Given multiple simultaneous observations of the same exoplanetary eclipse, as in the case of spectrophotometry, we show that we can often disentangle systematic noise from the original light-curve signal without the use of any complementary information of the instrument. In this paper, we explore these signal extraction techniques using simulated data and two data sets observed with the Hubble Space Telescope NICMOS instrument. Another important application is the de-correlation of the exoplanetary signal from time-correlated stellar variability. Using data obtained by the Kepler mission we show that the desired signal can be de-convolved from the stellar noise using a single time series spanning several eclipse events. Such non-parametric techniques can provide important confirmations of the existent parametric corrections reported in the literature, and their associated results. Additionally they can substantially improve the precision exoplanetary light-curve analysis in the future.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2015

SUPERNOVA 1987A: A TEMPLATE TO LINK SUPERNOVAE TO THEIR REMNANTS

The emission of supernova remnants (SNRs) reflects the properties of both the progenitor supernovae (SNe) and the surrounding environment. The complex morphology of the remnants, however, hampers the disentanglement of the two contributions. Here, we aim at identifying the imprint of SN 1987A on the X-ray emission of its remnant and at constraining the structure of the environment surrounding the SN. We performed high-resolution hydrodynamic simulations describing SN 1987A soon after the core-collapse and the following three-dimensional expansion of its remnant between days 1 and 15,000 after the SN. We demonstrated that the physical model reproducing the main observables of SN 1987A during the first 250 days of evolution also reproduces the X-ray emission of the subsequent expanding remnant, thus bridging the gap between SNe and SNRs. By comparing model results with observations, we constrained the explosion energy in the range 1.2–1.4 × 10{sup 51} erg and the envelope mass in the range 15–17 M{sub ⊙}. We found that the shape of X-ray lightcurves and spectra at early epochs (<15 years) reflects the structure of outer ejecta: our model reproduces the observations if the outermost ejecta have a post-explosion radial profile of density approximated by a power law with index α = −8. At later epochs, the shapes of X-ray lightcurves and spectra reflect the density structure of the nebula around SN 1987A. This enabled us to ascertain the origin of the multi-thermal X-ray emission, disentangle the imprint of the SN on the remnant emission from the effects of the remnant interaction with the environment, and constrain the pre-supernova structure of the nebula.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2017

Instrumental Response Model and Detrending for the Dark Energy Camera

We describe the model for mapping from sky brightness to the digital output of the Dark Energy Camera (DECam) and the algorithms adopted by the Dark Energy Survey (DES) for inverting this model to obtain photometric measures of celestial objects from the raw camera output. This calibration aims for fluxes that are uniform across the camera field of view and across the full angular and temporal span of the DES observations, approaching the accuracy limits set by shot noise for the full dynamic range of DES observations. The DES pipeline incorporates several substantive advances over standard detrending techniques, including principal-components-based sky and fringe subtraction; correction of the "brighter-fatter" nonlinearity; use of internal consistency in on-sky observations to disentangle the influences of quantum efficiency, pixel-size variations, and scattered light in the dome flats; and pixel-by-pixel characterization of instrument spectral response, through combination of internal-consistency constraints with auxiliary calibration data. This article provides conceptual derivations of the detrending/calibration steps, and the procedures for obtaining the necessary calibration data. Other publications will describe the implementation of these concepts for the DES operational pipeline, the detailed methods, and the validation that the techniques can bring DECam photometry and astrometry within $\approx 2$ mmag and $\approx 3$ mas, respectively, of fundamental atmospheric and statistical limits. In conclusion, the DES techniques should be broadly applicable to wide-field imagers.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2021

Decoding the shift-invariant data: applications for band-excitation scanning probe microscopy *

A shift-invariant variational autoencoder (shift-VAE) is developed as an unsupervised method for the analysis of spectral data in the presence of shifts along the parameter axis, disentangling the physically-relevant shifts from other latent variables. Using synthetic data sets, we show that the shift-VAE latent variables closely match the ground truth parameters. The shift VAE is extended towards the analysis of band-excitation piezoresponse force microscopy data, disentangling the resonance frequency shifts from the peak shape parameters in a model-free unsupervised manner. The extensions of this approach towards denoising of data and model-free dimensionality reduction in imaging and spectroscopic data are further demonstrated. This approach is universal and can also be extended to analysis of x-ray diffraction, photoluminescence, Raman spectra, and other data sets.

36 MATERIALS SCIENCE↗
DOE OSTI2010

Asymptotic entanglement dynamics phase diagrams for two electromagnetic field modes in a cavity

We investigate theoretically an open dynamics for two modes of electromagnetic field inside a microwave cavity. The dynamics is Markovian and determined by two types of reservoirs: the ''natural'' reservoirs due to dissipation and temperature of the cavity, and an engineered one, provided by a stream of atoms passing trough the cavity, as devised by Pielawa et al. [Phys. Rev. Lett. 98, 240401 (2007)]. We found that, depending on the reservoir parameters, the system can have distinct ''phases'' for the asymptotic entanglement dynamics: it can disentangle at finite time or it can have persistent entanglement for large times, with the transition between them characterized by the possibility of asymptotical disentanglement. Incidentally, we also discuss the effects of dissipation on the scheme proposed in the above reference for generation of entangled states.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2022

Dual-stage structural response to quenching charge order in magnetite

The Verwey transition in magnetite (Fe 3 O 4 ) is the prototypical metal-insulator transition and has eluded a comprehensive explanation for decades. A major element of the challenge is the complex interplay between charge order and lattice distortions. Here we use ultrafast electron diffraction (UED) to disentangle the roles of charge order and lattice distortions by tracking the transient structural evolution after charge order is melted via ultrafast photoexcitation. A dual-stage response is observed in which X 3 , X 1 and Δ 5 type structural distortions occur on markedly different timescales of 0.7-3.2 ps and longer than 3.2 ps. We propose that these distinct timescales arise because X 3 -type distortions strongly couple to the trimeron charge order whereas the Δ 5 -distortions are more strongly associated with monoclinic to cubic distortions of the overall lattice. Our work aids in clarifying the charge-lattice interplay using UED method and illustrates the disentanglement of the complex phases in magnetite.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2016

Spurious long-range entanglement and replica correlation length

Topological entanglement entropy has been regarded as a smoking-gun signature of topological order in two dimensions, capturing the total quantum dimension of the topological particle content. An extrapolation method on cylinders has been used frequently to measure the topological entanglement entropy. Here in this paper, we show that a class of short-range entangled 2D states, when put on an infinite cylinder of circumference L , exhibits the entanglement Rényi entropy of any integer index α ≥ 2 that obeys S α = a L-γ , where α, γ > 0 . Under the extrapolation method, the subleading term γ would be identified as the topological entanglement entropy, which is spurious. A nonzero γ is always present if the 2D state reduces to a certain symmetry-protected topological 1D state, upon disentangling spins that are far from the entanglement cut. The internal symmetry that stabilizes γ > 0 is not necessarily a symmetry of the 2D state, but should be present after the disentangling reduction. If the symmetry is absent, γ decays exponentially in L with a characteristic length, termed as a replica correlation length, which can be arbitrarily large compared to the two-point correlation length of the 2D state. We propose a simple numerical procedure to measure the replica correlation length through replica correlation functions. We also calculate the replica correlation functions for representative wave functions of Abelian discrete gauge theories and the double semion theory in 2D, to show that they decay abruptly to zero. This supports a conjecture that the replica correlation length being small implies that the subleading term from the extrapolation method determines the total quantum dimension.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗