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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 OSTI2022

Exotic Carbonate Mineralization Recovered from a Deep Basalt Carbon Storage Demonstration

Mitigating climate change require transformational advances for carbon dioxide removal, including geologic carbon sequestration in reactive subsurface environments. The Wallula Basalt Carbon Storage Pilot Project demonstrated that CO 2 injected into >800 m deep Columbia River Basalt Group flow top reservoirs mineralizes on month-year timescales. Herein, we present new optical petrography, micro-computed X-ray tomography, and electron microscopy results sidewall cores collected two years after CO 2 injection. As no other anthropogenic carbonates from geologic carbon storage field studies have been recovered, this world-unique sample suite provides unparalleled insight for subsurface carbon mineralization products and paragenesis. Chemically-zoned nodules with Ca/Mn-rich cores and Fe-dominant outer rims are prominent examples of the neoformed carbonate assemblages with ankerite-siderite compositions and exotic divalent cation correlations. Further, paragenetic insights for the timing of aragonite, silica, and fibrous zeolites are clarified based on mineral texture and spatial relationships, along with time-resolved downhole fluid sampling. Collectively, these results clarify the mineralogy, chemistry, and paragenesis of carbon mineralization, providing insight into the ultimate fate and transport of CO 2 in reactive mafic-ultramafic reservoirs

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2025

Open-Source and FAIR Research Software for Proteomics

Scientific discovery relies on innovative software as much as experimental methods, especially in proteomics, where computational tools are essential for mass spectrometer setup, data analysis, and interpretation. Since the introduction of SEQUEST, proteomics software has grown into a complex ecosystem of algorithms, predictive models, and workflows, but the field faces challenges, including the increasing complexity of mass spectrometry data, limited reproducibility due to proprietary software, and difficulties integrating with other omics disciplines. Closed-source, platform-specific tools exacerbate these issues by restricting innovation, creating inefficiencies, and imposing hidden costs on the community. Open-source software (OSS), aligned with the FAIR Principles (Findable, Accessible, Interoperable, Reusable), offers a solution by promoting transparency, reproducibility, and community-driven development, which fosters collaboration and continuous improvement. In this manuscript, we explore the role of OSS in computational proteomics, its alignment with FAIR principles, and its potential to address challenges related to licensing, distribution, and standardization. Drawing on lessons from other omics fields, we present a vision for a future where OSS and FAIR principles underpin a transparent, accessible, and innovative proteomics community.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2021

An on-demand, drop-on-drop method for studying enzyme catalysis by serial crystallography

Serial femtosecond crystallography has opened up many new opportunities in structural biology. In recent years, several approaches employing light-inducible systems have emerged to enable time-resolved experiments that reveal protein dynamics at high atomic and temporal resolutions. However, very few enzymes are light-dependent, whereas macromolecules requiring ligand diffusion into an active site are ubiquitous. In this work we present a drop-on-drop sample delivery system that enables the study of enzyme-catalyzed reactions in microcrystal slurries. The system delivers ligand solutions in bursts of multiple picoliter-sized drops on top of a larger crystal-containing drop inducing turbulent mixing and transports the mixture to the X-ray interaction region with temporal resolution. We demonstrate mixing using fluorescent dyes, numerical simulations and time-resolved serial femtosecond crystallography, which show rapid ligand diffusion through microdroplets. The drop-on-drop method has the potential to be widely applicable to serial crystallography studies, particularly of enzyme reactions with small molecule substrates.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2020

Extreme ultraviolet microscope characterization using photomask surface roughness

We demonstrate a method for characterizing the field-dependent aberrations of a full-field synchrotron-based extreme ultraviolet microscope. The statistical uniformity of the inherent, atomic-scale roughness of readily-available photomask blanks enables a self-calibrating computational procedure using images acquired under standard operation. We characterize the aberrations across a 30-um field-of-view, demonstrating a minimum aberration magnitude of smaller than λ/21 rms averaged over the center 5-um area, with a measurement accuracy better than λ/180 rms. The measured field variation of aberrations is consistent with system geometry and agrees with prior characterizations of the same system. In certain cases, it may be possible to additionally recover the illumination wavefront from the same images. Our method is general and is easily applied to coherent imaging systems with steerable illumination without requiring invasive hardware or custom test objects; hence, it provides substantial benefits when characterizing microscopes and high-resolution imaging systems in situ.

47 OTHER INSTRUMENTATION↗
DOE OSTI2012

Quantum learning without quantum memory

A quantum learning machine for binary classification of qubit states that does not require quantum memory is introduced and shown to perform with the minimum error rate allowed by quantum mechanics for any size of the training set. This result is shown to be robust under (an arbitrary amount of) noise and under (statistical) variations in the composition of the training set, provided it is large enough. This machine can be used an arbitrary number of times without retraining. Its required classical memory grows only logarithmically with the number of training qubits, while its excess risk decreases as the inverse of this number, and twice as fast as the excess risk of an ‘‘estimate-and-discriminate’’ machine, which estimates the states of the training qubits and classifies the data qubit with a discrimination protocol tailored to the obtained estimates.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2011

Geometry and quadratic nonlinearity of charge transfer complexes in solution: A theoretical study

In this paper, we have computed the quadratic nonlinear optical (NLO) properties of a class of weak charge transfer (CT) complexes. These weak complexes are formed when the methyl substituted benzenes (donors) are added to strong acceptors like chloranil (CHL) or di-chloro-di-cyano benzoquinone (DDQ) in chloroform or in dichloromethane. The formation of such complexes is manifested by the presence of a broad absorption maximum in the visible range of the spectrum where neither the donor nor the acceptor absorbs. The appearance of this visible band is due to CT interactions, which result in strong NLO responses. We have employed the semiempirical intermediate neglect of differential overlap (INDO/S) Hamiltonian to calculate the energy levels of these CT complexes using single and double configuration interaction (SDCI). The solvent effects are taken into account by using the self-consistent reaction field (SCRF) scheme. The geometry of the complex is obtained by exploring different relative molecular geometries by rotating the acceptor with respect to the fixed donor about three different axes. The theoretical geometry that best fits the experimental energy gaps, {beta}{sub HRS} and macroscopic depolarization ratios is taken to be the most probable geometry of the complex. Our studies show that the most probable geometry of these complexes in solution is the parallel displaced structure with a significant twist in some cases.

36 MATERIALS SCIENCE↗
DOE OSTI2011

Status of the 1 MeV Accelerator Design for ITER NBI

The beam source of neutral beam heating/current drive system for ITER is needed to accelerate the negative ion beam of 40A with D{sup -} at 1 MeV for 3600 sec. In order to realize the beam source, design and R and D works are being developed in many institutions under the coordination of ITER organization. The development of the key issues of the ion source including source plasma uniformity, suppression of co-extracted electron in D beam operation and also after the long beam duration time of over a few 100 sec, is progressed mainly in IPP with the facilities of BATMAN, MANITU and RADI. In the near future, ELISE, that will be tested the half size of the ITER ion source, will start the operation in 2011, and then SPIDER, which demonstrates negative ion production and extraction with the same size and same structure as the ITER ion source, will start the operation in 2014 as part of the NBTF. The development of the accelerator is progressed mainly in JAEA with the MeV test facility, and also the computer simulation of beam optics also developed in JAEA, CEA and RFX. The full ITER heating and current drive beam performance will be demonstrated in MITICA, which will start operation in 2016 as part of the NBTF.

43 PARTICLE ACCELERATORS↗
DOE OSTI2013

Computational identification of single-layer CdO for electronic and optical applications

The search for single-layer materials is an active research field. Using a first-principles design approach focusing on formation energy and bandgap, we search the family of II-VI oxides for metastable single-layer semiconductor materials. We discover a single-layer CdO phase that exhibits a small formation energy and a direct bandgap of 2.1 eV. The phonon spectrum confirms the dynamical stability of single-layer CdO. Calculations of the optical properties show a similar absorption to that of graphene. Estimates of the tunneling barrier of a graphene/CdO/graphene heterostructure reveal that CdO might be a potential dielectric for applications of graphene in electronic devices.

36 MATERIALS SCIENCE↗
DOE OSTI2013

The structural parameters of self-assembled quantum dots determined from the optical spectra

Structural parameters of InGaAs/GaAs self-assembled quantum dots (SAQDs), which were grown using In-flush technique, were deduced using optical spectroscopy combined with computer modeling. The results are in excellent agreement with the experimental data obtained from transmission electron microscopy. The developed approach suggests a promising alternative to structural characterization methods for SAQDs.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2019

Protecting superconducting qubits from phonon mediated decay

For quantum computing to become fault tolerant, the underlying quantum bits must be effectively isolated from the noisy environment. It is well known that including an electromagnetic bandgap around the qubit operating frequency improves coherence for superconducting circuits. However, investigations of bandgaps to other environmental coupling mechanisms remain largely unexplored. We present a method to enhance the coherence of superconducting circuits by introducing a phononic bandgap around the device operating frequency. The phononic bandgaps block resonant decay of defect states within the gapped frequency range, removing the electromagnetic coupling to phonons at the gap frequencies. We construct a multiscale model that derives the decrease in the density of states due to the bandgap and the resulting increase in defect state T 1 times. We demonstrate that emission rates from in-plane defect states can be suppressed by up to two orders of magnitude. We combine these simulations with theory for resonators operating in the continuous-wave regime and show that improvements in quality factors are expected by up to the enhancement in defect T 1 times. Furthermore, we use full master equation simulation to demonstrate the suppression of qubit energy relaxation even when interacting with 200 defect states. We conclude with an exploration of device implementation including tradeoffs between fabrication complexity and qubit performance.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2023

Probing itinerant carrier dynamics at the diamond surface using single nitrogen vacancy centers

Color centers in diamond are widely explored for applications in quantum sensing, computing, and networking. Their optical, spin, and charge properties have extensively been studied, while their interactions with itinerant carriers are relatively unexplored. Here, we show that NV centers situated 10 ± 5 nm of the diamond surface can be converted to the neutral charge state via hole capture. By measuring the hole capture rate, we extract the capture cross section, which is suppressed by proximity to the diamond surface. The distance dependence is consistent with a carrier diffusion model, indicating that the itinerant carrier lifetime can be long, even at the diamond surface. Measuring dynamics of near-surface NV centers offers a tool for characterizing the diamond surface and investigating charge transport in diamond devices.

Physics↗
DOE OSTI2024

Adiabatic light guide with S-shaped strips

A light guide is an essential part of many scintillator counters and light collection systems. Our main interest is a light guide for a thin, wide scintillator that has high light transmission while converting the area of the light source to the shape of a photo-detector. Here, we propose a variation of the light guide that avoids a 90° twist of the strips, reduces the length of the light pipe, and reduces the complexity of production. Detailed Monte Carlo simulation studies have been performed for a three-strip S-shaped light-guide system.

47 OTHER INSTRUMENTATION↗
DOE OSTI2014

Measurement of the rate of stellar tidal disruption flares

We report an observational estimate of the rate of stellar tidal disruption flares (TDFs) in inactive galaxies based on a successful search for these events among transients in galaxies using archival Sloan Digital Sky Survey (SDSS) multi-epoch imaging data (Stripe 82). This search yielded 186 nuclear flares in galaxies, 2 of which are excellent TDF candidates. Because of the systematic nature of the search, the very large number of galaxies, the long time of observation, and the fact that non-TDFs were excluded without resorting to assumptions about TDF characteristics, this study provides an unparalleled opportunity to measure the TDF rate. To compute the rate of optical stellar tidal disruption events, we simulate our entire pipeline to obtain the efficiency of detection. The rate depends on the light curves of TDFs, which are presently still poorly constrained. Using only the observed part of the SDSS light curves gives a model-independent upper limit to the optical TDF rate, N-dot <2×10{sup −4} yr{sup −1} galaxy{sup −1} (90% CL), under the assumption that the SDSS TDFs are representative examples. We develop three empirical models of the light curves based on the two SDSS light curves and two more recent and better-sampled Pan-STARRS TDF light curves, leading to our best estimate of the rate: N-dot {sub TDF}=(1.5--2.0){sub −1.3}{sup +2.7}×10{sup −5} yr{sup −1} galaxy{sup −1}. We explore the modeling uncertainties by considering two theoretically motivated light curve models, as well as two different relationships between black hole mass and galaxy luminosity, and two different treatments of the cutoff in the visibility of TDFs at large M {sub BH}. From this we conclude that these sources of uncertainty are not significantly larger than the statistical ones. Our results are applicable for galaxies hosting black holes with mass in the range of a few 10{sup 6}-10{sup 8} M {sub ☉}, and translates to a volumetric TDF rate of (4-8) × 10{sup –8±0.4} yr{sup –1} Mpc{sup –3}, with the statistical uncertainty in the exponent.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2023

Simulating lossy Gaussian boson sampling with matrix-product operators

Gaussian boson sampling, a computational model that is widely believed to admit quantum supremacy, has already been experimentally demonstrated and is claimed to surpass the classical simulation capabilities of even the most powerful supercomputers today. However, whether the current approach limited by photon loss and noise in such experiments prescribes a scalable path to quantum advantage is an open question. Here, to understand the effect of photon loss on the scalability of Gaussian boson sampling, we analytically derive the asymptotic operator entanglement entropy scaling, which relates to the simulation complexity. As a result, we observe that efficient tensor network simulations are likely possible under the N out ∝ √N scaling of the number of surviving photons N out in the number of input photons N. We numerically verify this result using a tensor network algorithm with U⁡(1) symmetry, and we overcome previous challenges due to the large local Hilbert-space dimensions in Gaussian boson sampling with hardware acceleration. Additionally, we observe that increasing the photon number through larger squeezing does not increase the entanglement entropy significantly. Finally, we numerically find the bond dimension necessary for fixed accuracy simulations, providing more direct evidence for the complexity of tensor networks.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2019

Ab initio folding potentials for nucleon-nucleus scattering based on no-core shell-model one-body densities

Background: Calculating microscopic optical potentials for elastic nucleon-nucleus scattering has already led to large body of work in the past. For folding first-order calculations the nucleon-nucleon ( NN ) interaction and the one-body density of the nucleus were taken as input to rigorous calculations in a spectator expansion of the multiple scattering series. Purpose: Based on the Watson expansion of the multiple scattering series we employ a nonlocal translationally invariant nuclear density derived from a chiral next-to-next-to-leading order (NNLO) and the very same interaction for consistent full-folding calculation of the effective (optical) potential for nucleon-nucleus scattering for light nuclei. Methods: The first order effective (optical) folding potential is computed by integrating over the nonlocal, translationally invariant NCSM one-body density and the off-shell Wolfenstein amplitudes A and C. The resulting nonlocal potential serves as input for a momentum-space Lippmann-Schwinger equation, whose solutions are summed to obtain the nucleon-nucleus scattering observables. Results: We calculate scattering observables, such as total, reaction, and differential cross sections as well as the analyzing power and the spin-rotation parameter, for elastic scattering of protons and neutrons from 4 He, 6 He, 12 C, and 16 O, in the energy regime between 100 and 200 MeV projectile kinetic energy, and compare to available data. Conclusions: Our calculations show that the effective nucleon-nucleus potential obtained from the first-order term in the spectator expansion of the multiple scattering expansion describes experiments very well to about 60 degrees in the center-of-mass frame, which coincides roughly with the validity of the NNLO chiral interaction used to calculate both the NN amplitudes and the one-body nuclear density.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2023

Spoofing Cross-Entropy Measure in Boson Sampling

Cross-entropy (XE) measure is a widely used benchmark to demonstrate quantum computational advantage from sampling problems, such as random circuit sampling using superconducting qubits and boson sampling (BS). We present a heuristic classical algorithm that attains a better XE than the current BS experiments in a verifiable regime and is likely to attain a better XE score than the near-future BS experiments in a reasonable running time. The key idea behind the algorithm is that there exist distributions that correlate with the ideal BS probability distribution and that can be efficiently computed. The correlation and the computability of the distribution enable us to postselect heavy outcomes of the ideal probability distribution without computing the ideal probability, which essentially leads to a large XE. Our method scores a better XE than the recent Gaussian BS experiments when implemented at intermediate, verifiable system sizes. Much like current state-of-the-art experiments, we cannot verify that our spoofer works for quantum-advantage-size systems. However, we demonstrate that our approach works for much larger system sizes in fermion sampling, where we can efficiently compute output probabilities. Finally, we provide analytic evidence that the classical algorithm is likely to spoof noisy BS efficiently.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗