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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 235 records · Page 13
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Quantum simulation of real-space dynamics

Quantum simulation is a prominent application of quantum computers. While there is extensive previous work on simulating finite-dimensional systems, less is known about quantum algorithms for real-space dynamics. We conduct a systematic study of such algorithms. In particular, we show that the dynamics of a d-dimensional Schrödinger equation with η particles can be simulated with gate complexity O ~ (ηdFpoly(log(g'/ϵ))), where ϵ is the discretization error, g' controls the higher-order derivatives of the wave function, and F measures the time-integrated strength of the potential. Compared to the best previous results, this exponentially improves the dependence on ϵ and g' from poly(g'/ϵ) to poly(log(g'/ϵ)) and polynomially improves the dependence on T and d, while maintaining best known performance with respect to η. For the case of Coulomb interactions, we give an algorithm using η 3 (d + η)Tpoly(log(ηdTg'/(Δϵ)))/Δ one- and two-qubit gates, and another using η 3 (4d) d/2 Tpoly(log(ηdTg'/(Δϵ)))/Δ one- and two-qubit gates and QRAM operations, where T is the evolution time and the parameter Δ regulates the unbounded Coulomb interaction. We give applications to several computational problems, including faster real-space simulation of quantum chemistry, rigorous analysis of discretization error for simulation of a uniform electron gas, and a quadratic improvement to a quantum algorithm for escaping saddle points in nonconvex optimization.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2024

Beyond Leakage: Non-Revenue Water Loss and Economic Sustainability

Water loss in urban supply systems poses significant challenges for water utility companies worldwide, affecting both sustainable access to clean water and the financial viability of utility operations. This study analyzes the evolution of water losses in high-level supply systems from 2017 to 2021 in Portugal, focusing on its implications for the profitability of water utility companies across NUTs II regions. Drawing on data from various sources, including the National Information System for Water Resources, PORDATA, ERSAR, and ORBIS, this analysis identifies trends, patterns, and potential factors influencing water loss dynamics. Key components of the analysis include calculating average annual losses, examining unbilled water percentages, and conducting regression analysis to quantify the impact of water loss on profit margins. The findings contribute to the literature on water loss management and financial performance in the water utility sector, offering insights for policymakers, water utility managers, and stakeholders to enhance financial sustainability and reduce water losses.

Santos, Eleonora (ORCID:0000000346930804)↗
DOE OSTI2017

ALMA observations of the water fountain pre-planetary nebula IRAS 16342-3814: high-velocity bipolar jets and an expanding torus

We have mapped {sup 12}CO J = 3–2 and other molecular lines from the “water fountain” bipolar pre-planetary nebula (PPN) IRAS 16342-3814 with ∼0.″35 resolution using Atacama Large Millimeter/submillimeter Array. We find (i) two very high-speed knotty, jet-like molecular outflows; (ii) a central high-density (>few×10{sup 6} cm{sup −3}), expanding torus of diameter 1300 au; and (iii) the circumstellar envelope of the progenitor AGB, generated by a sudden, very large increase in the mass-loss rate to >3.5×10{sup −4} M{sub ⊙} yr{sup −1} in the past ∼455 years. Strong continuum emission at 0.89 mm from a central source (690 mJy), if due to thermally emitting dust, implies a substantial mass (0.017 M{sub ⊙}) of very large (∼millimeter-sized) grains. The measured expansion ages of the above structural components imply that the torus (age ∼160 years) and the younger high-velocity outflow (age ∼110 years) were formed soon after the sharp increase in the AGB mass-loss rate. Assuming a binary model for the jets in IRAS 16342, the high momentum rate for the dominant jet-outflow in IRAS 16342 implies a high minimum accretion rate, ruling out standard Bondi–Hoyle–Lyttleton wind accretion and wind Roche-lobe overflow (RLOF) models with white-dwarf or main-sequence companions. Most likely, enhanced RLOF from the primary or accretion modes operating within common-envelope evolution are needed.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2020

Chapter 21. Atomic-Level Dislocation Dynamics in Irradiated Metals

Primary damage and microstructure evolution in structural nuclear materials operating under conditions of a high flux of energetic atomic particles and high temperature and stress lead to the formation of a high concentration, non-homogeneous distribution of defect clusters in the form of dislocation loops, voids, gas-filled bubbles and radiation-induced precipitates of nanometer scale. They cause changes in many material properties. Being obstacles to dislocation glide, they strongly affect the mechanical properties, with an increase in yield and flow stresses and a reduction in ductility. Atomic-scale computer simulations can provide details of how these effects are influenced by the obstacle structure, applied stress, strain rate and temperature. Processes such as obstacle cutting, transformation, absorption and drag are observed. Some recent results for body-centered and face-centered cubic metals are described in this review and, where appropriate, comparisons are drawn with predictions based on the elasticity theory of crystal defects. Perspectives on how to use this information at higher scales and in particular in mesoscale, dislocation dynamics simulations are also discussed.

Osetskiy, Yury N.↗
DOE OSTI2023

Performance of Polymer Electrolyte Membrane Water Electrolysis Systems: Configuration, Stack Materials, Turndown and Efficiency

A cell model is developed and validated to analyze the performance of polymer electrolyte membrane water electrolysis (PEMWE) stacks and systems. It is used to characterize the oxygen evolution reaction (OER) activity on a TiO2-supported IrO2 catalyst and an unsupported IrO2 powder catalyst. Electrochemical, stack, and system thermoneutral potentials are defined and determined for isothermal and non-isothermal stack operation. Conditions are determined under which the system thermoneutral potential or flammability of H2 in the O2 anode stream limits the stack turndown and operating temperature. Performance is analyzed of a complete PEMWE system with an electrolyzer stack containing an IrO2/TiO2 anode catalyst (2 mg/cm2 Ir loading) and N117-like membrane mitigated for H2 crossover, anode balance-of-plant (BOP) components, cathode BOP system with temperature swing adsorption for H2 purification, and electrical BOP system with transformer and rectifier. At the rated power condition, defined as 2 A/cm2 at 1.9 V, 80 °C, and 30 bar H2 pressure, the stack/system efficiency is 65.3%/60.3% at beginning of life (BOL), decreasing to 59.3%/53.9% at end of life (EOL). The peak stack/system efficiency is 76.3%/70.2% at BOL, decreasing to 71.2%/65.6% at EOL. Improvements in catalyst activity and membrane are identified for a 50% increase in current to 3 A/cm2 at 1.8 V.

36 MATERIALS SCIENCE↗
DOE OSTI2016

Generalized quantum Fokker-Planck equation for photoinduced nonequilibrium processes with positive definiteness condition

This work provides a detailed derivation of a generalized quantum Fokker-Planck equation (GQFPE) appropriate for photo-induced quantum dynamical processes. The path integral method pioneered by Caldeira and Leggett (CL) [Physica A 121, 587 (1983)] is extended by utilizing a nonequilibrium influence functional applicable to different baths for the ground and the excited electronic states. Both nonequilibrium and non-Markovian effects are accounted for consistently by expanding the paths in the exponents of the influence functional up to the second order with respect to time. This procedure results in approximations involving only single time integrations for the exponents of the influence functional but with additional time dependent boundary terms that have been ignored in previous works. The boundary terms complicate the derivation of a time evolution equation but do not affect position dependent physical observables or the dynamics in the steady state limit. For an effective density operator with the boundary terms factored out, a time evolution equation is derived, through short time expansion of the effective action and Gaussian integration in analytically continued complex domain of space. This leads to a compact form of the GQFPE with time dependent kernels and additional terms, which renders the resulting equation to be in the Dekker form [Phys. Rep. 80, 1 (1981)]. Major terms of the equation are analyzed for the case of Ohmic spectral density with Drude cutoff, which shows that the new GQFPE satisfies the positive definiteness condition in medium to high temperature limit. Steady state limit of the GQFPE is shown to approach the well-known expression derived by CL in the high temperature and Markovian bath limit and also provides additional corrections due to quantum and non-Markovian effects of the bath.

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

A silicon singlet–triplet qubit driven by spin-valley coupling

Spin–orbit effects, inherent to electrons confined in quantum dots at a silicon heterointerface, provide a means to control electron spin qubits without the added complexity of on-chip, nanofabricated micromagnets or nearby coplanar striplines. Here, we demonstrate a singlet–triplet qubit operating mode that can drive qubit evolution at frequencies in excess of 200 MHz. This approach offers a means to electrically turn on and off fast control, while providing high logic gate orthogonality and long qubit dephasing times. We utilize this operational mode for dynamical decoupling experiments to probe the charge noise power spectrum in a silicon metal-oxide-semiconductor double quantum dot. In addition, we assess qubit frequency drift over longer timescales to capture low-frequency noise. We present the charge noise power spectral density up to 3 MHz, which exhibits a 1/ f α dependence consistent with α ~ 0.7, over 9 orders of magnitude in noise frequency.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2017

Characterization of chemical contaminants and their spectral properties from an atmospheric pressure ns-pulsed microdischarge in neon

Portable applications of microdischarges will mandate operation in the presence of contaminant species. This paper examines the temporal evolution of microdischarge optical and ultraviolet emissions during pulsed operation by experimental methods. By varying the pulse length of a microdischarge initiated in a 4-­hole silicon microcavity array operating in a 655 Torr ambient primarily composed of Ne, we were able to measure the emission growth rates for different contaminant species native to the discharge environment as a function of pulse length. It was found that emission from hydrogen and oxygen impurities demonstrated similar rates of change, while emissions from molecular and atomic nitrogen, measured at 337.1 and 120 nm’s respectively, exhibited the lowest rate of change. We conclude that it is likely that O 2 undergoes the same resonant energy transfer process between rare gas excimers that has been shown for H 2 . Further, efficient resonant processes were found to be favored during ignition and extinction phases of the pulse, while emission at the 337.1 nm line from N 2 was favored during the intermediate stage of the plasma. In addition to experimental results, a zero-­dimensional analysis is also presented to further understand the nature of the microdischarge.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2017

Modeling and Preparation for Experimental Testing of Heat Fluxes on W7-X Divertor Scraper Elements

Simulations of heat fluxes to the plasma facing components in the Wendelstein 7-X stellarator will be tested in its next operational phase. The simulations consist of core transport calculations that determine the evolution of the kinetic profiles and the toroidal current, which modifies the fluxes to the divertor, as the magnetic geometry changes. An additional divertor component, the scraper element, was designed to protect the edges of the primary divertor throughout this evolution during certain high-power long-pulse operational scenarios. The effect of unknown parameters of the heat flux calculations, namely, the cross-field thermal diffusivity and the magnetic field structure, is explored. The predicted scaling of the heat flux widths and magnitudes is presented, along with a new method of calculating the 3-D magnetic field structure required to perform the flux calculations.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2025

Operator origin of anomalous dimensions in de Sitter space

The late-time limit of the power spectrum for heavy (principal series) fields in de Sitter (dS) space yields a series of polynomial terms with complex scaling dimensions. Such scaling behavior is expected to result from an associated operator with a complex dimension. In a free theory, these complex dimensions are known to match the constraints imposed by unitarity on the space of states. Yet, perturbative corrections to the scaling behavior of operators are naively inconsistent with unitary evolution of the quantum fields in dS space. This paper demonstrates how to compute one-loop corrections to the scaling dimensions that appear in the two-point function from the field theory description in terms of local operators. We first show how to evaluate these anomalous dimensions using Mellin space, which has the feature that it naturally accommodates a scaleless regulator. We then explore the consequences for the soft de Sitter effective theory (SdSET) description that emerges in the long wavelength limit. Carefully matching between the UV and SdSET descriptions requires the introduction of novel nondynamical “operators” in the effective theory. This is not only necessary to reproduce results extracted from the Källén-Lehmann representation (that use the space of unitary states directly), but it is also required by general arguments that invoke positivity. Published by the American Physical Society 2025

Cohen, Timothy↗
DOE OSTI2016

Structure of the Photo-catalytically Active Surface of SrTiO 3

A major goal of energy research is to use visible light to cleave water directly, without an applied voltage, into hydrogen and oxygen. Although SrTiO 3 requires ultraviolet light, after four decades, it is still the "gold standard" for the photo-catalytic splitting of water. It is chemically robust and can carry out both hydrogen and oxygen evolution reactions without an applied bias. While ultrahigh vacuum surface science techniques have provided useful insights, we still know relatively little about the structure of these electrodes in contact with electrolytes under operating conditions. Here, we report the surface structure evolution of a n-SrTiO 3 electrode during water splitting, before and after "training" with an applied positive bias. Operando high-energy X-ray reflectivity measurements demonstrate that training the electrode irreversibly reorders the surface. Scanning electrochemical microscopy at open circuit correlates this training with a 3-fold increase of the activity toward the photo-induced water splitting. A novel first-principles joint density functional theory simulation, constrained to the X-ray data via a generalized penalty function, identifies an anatase-like structure as the more active, trained surface.

36 MATERIALS SCIENCE↗
DOE OSTI2017

Coupled thermal–hydrological–mechanical modeling of CO 2 -enhanced coalbed methane recovery

CO 2 -enhanced coalbed methane recovery, also known as CO 2 -ECBM, is a potential win-win approach for enhanced methane production while simultaneously sequestering injected anthropogenic CO 2 to decrease CO 2 emissions into the atmosphere. Here, CO 2 -ECBM is simulated using a coupled thermal–hydrological–mechanical (THM) numerical model that considers multiphase (gas and water) flow and solubility, multicomponent (CO 2 and CH 4 ) diffusion and adsorption, heat transfer and coal deformation. The coupled model is based on the TOUGH-FLAC simulator, which is applied here for the first time to model CO 2 -ECBM. The capacity of the simulator for modeling methane production is verified by a code-to-code comparison with the general-purpose finite-element solver COMSOL. Then, the TOUGH-FLAC simulator is applied in an isothermal simulation to study the variations in permeability evolution during a CO 2 -ECBM operation while considering four different stress-dependent permeability models that have been implemented into the simulator. Finally, the TOUGH-FLAC simulator is applied in non-isothermal simulations to model THM responses during a CO 2 -ECBM operation.Our simulations show that the permeability evolution, mechanical stress, and deformation are all affected by changes in pressure, temperature and adsorption swelling, with adsorption swelling having the largest effect. The calculated stress changes do not induce any mechanical failure in the coal seam, except near the injection well in one case of a very unfavorable stress field.

01 COAL, LIGNITE, AND PEAT↗
DOE OSTI2023

CSAPR2 Optimized Convective Cell Tracking Data during TRACER

One of the challenges in analyzing convective cell properties is to observe the quick evolution of individual convective cells. While the operational radar data provide a volumetric data set to analyze radar observables of convective precipitation clouds, previous studies also suggested the quick evolution of cell life cycle that might not be captured by conventional radar volume scan strategies that take ~5-7 minutes. Aiming at enhancing our understanding of the links between convective cloud kinematic and microphysical processes as well as life cycles, the Tracking Aerosol Convection Interactions ExpeRiment (TRACER; Jensen et al. 2019) was conducted at Houston, Texas, in 2022. The TRACER campaign deployed the 2nd generation C-band Scanning ARM Precipitation Radar (CSAPR2), which performed frequent updates of range height indicator (RHI) and sector plan position indicator (PPI) scans to track individual convective cells every < 2 minutes, guided by a new cell tracking framework, Multisensor Agile Adaptive Sampling (MAAS; Kollias et al. 2020). This allows for capturing fast-evolving radar observables. We provide the processed CSAPR2 cell tracking data in CfRadial format collected during the TRACER field campaign from June to September 2022. The data files include processed radar variables: noise-masked reflectivity and differential reflectivity corrected for rain attenuation and systematic biases, noise-masked dealiased radial velocity, specific differential phase, locations of target cells (latitude, longitude, radar range), and radar-echo classification. Figure 1 provides an example of a 3D image of CSAPR2 reflectivity from the lowest PPI scan and an RHI scan after data processing.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2024

Computational Analysis of Different Sparging Systems and their Influence in the Fluid-Dynamic Behavior of Bubble Column Reactors

Bubble column bioreactors are being actively considered for gas fermentation applications, specifically for CO2 utilization, and sugars to fuels conversion. Their main advantages include good mass transfer without any moving parts and low-cost of operation and maintenance. However, the design and scale-up of such reactors is challenging specifically for carbon capture applications where a mixture of gases (e.g. CO2/CO/H2) with variable solubilities is used. The overall performance of scaled-up bioreactors (e.g., mass transfer rate) is largely affected by gas holdup, bubble size distribution (BSD), and multiphase hydrodynamics. We investigate the effect of gas sparger designs on the performance of these large-scale bioreactors using computational fluid dynamics simulations in this work, so as to improve CO2 conversion at scale. The gas distribution systems in bubble column reactors not only determines operational regime, but also affects the evolution of the BSD, which in turn influences interfacial mass transfer and ultimately the efficiency of the gas-liquid exchange process. In addition to the BSD, uniformity in gas sparging affects gas holdup and bubble residence time which constitute important metrics of performance in gas-liquid systems. In this work, we use computational models to simulate high fidelity representations of different sparger designs and their effect on the operation of a bubble column reactor. Four different types of spargers have been selected for the computational study (Fig. 1): ladder, multi-ring, single-ring and toroidal. Their effect on superficial velocity, gas holdup mixing efficiency, and BSD will be evaluated in this work. The model uses a multiphase Eulerian framework similar to [1] and include a composition of mixtures of H2/CO/CO2 gases, common in fermentation applications.

BIOMASS FUELS,MATHEMATICS AND COMPUTING↗
DOE OSTI2018

Operando X-ray tomography and sub-second radiography for characterizing transport in polymer electrolyte membrane electrolyzer

Utilizing hydrogen gas as an energy carrier and enabling a hydrogen economy is a promising step towards decarbonization. Water electrolysis is a key process in hydrogen generation, but electrolyzers face a couple technological hurdles before widespread integration could occur. Understanding morphology evolution and transport processes in an operating polymer electrolyte membrane (PEM) electrolyzer is key to reducing cost and increasing efficiency. In this study, combined operando X-ray computed tomography and radiography are used to study transport and degradation in PEM electrolyzers subject to applied current densities. Tomography enables three-dimensional steady-state imaging but does not capture transport subtleties. Radiography is limited to two-dimensions but does capture transient phenomena. The tomography results depict degradation of the catalyst layer on the anode side of the electrolyzer. The rate of degradation was observed to increase as the applied current density increased. The catalyst particle detachment is due to autonomous propulsion during the oxygen evolution reaction. Particles that mechanically rip off the membrane were observed to be redeposited into the porous transport layer. During radiography, sub-second exposure time is required to capture the transient behavior of oxygen evolution, even at the lower current densities (50-200 mAcm -2 ). Various flow regimes were observed in the channel ranging from bubbly to slug flow depending on current density. In conclusion, experimental observations agree with a model that an increase in current density increases oxygen bubble diameter and decreases bubble residence time within the electrolyzer channel.

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

Quantifying the impact of operating temperature on cracking in battery electrodes, using super-resolution of microscopy images and stereology

There are numerous factors that can have an impact on the degradation behavior of batteries, such as the number of recharge cycles or the charge rate. Here, we investigate the influence of operating temperature on the structural degradation of the microstructure in lithium-ion positive electrodes. For that purpose, the microstructure is characterized for cathodes which have been cycled for 200 cycles under 6C (10-minute) charging at different operating temperatures, namely, 20°C, 30°C, 40°C, and 50°C. For each operating condition scanning electron microscopy (SEM) images of cross-sectioned Li x Ni 0.5 Mn 0.3 Co 0.2 O 2 (NMC532) electrodes have been analyzed, to determine structural descriptors such as global particle porosity, crack size/length/width distribution, and porosity and specific surface area distribution of individual particles. Additionally, a stereological method has been deployed to investigate the local particle porosity as a function of distance to the particle center. Results show that particle porosity increases with increasing cycling temperature. Particle porosity is greatest at the particle center and decreases along the particle radius to the exterior. Particle surface area is similar across the four cycling-temperature aging conditions.

25 ENERGY STORAGE↗
DOE OSTI2017

In Situ Experimental Capabilities and Results from the X-ray Powder Diffraction Beamline

The world-leading intensity and brightness of the NSLS-II at Brookhaven National Laboratory offers unique opportunities for studying materials for nuclear energy systems under prototypical operating conditions, i.e, in situ. Probing the microstructural evolution in situ is essential to understand both the fundamental material dynamics and to develop physically relent predictive material performance models for operation in the extreme environments of nuclear reactors. This presentation describes the unique opportunities for in situ experiments at the X-ray Powder Diffraction beamline (XPD) that are planned to be accessed through The Nuclear Science User Facilities (NSUF). Examples of recent in situ experiments at XPD are given for three different materials systems including; field assisted sintering of UO{sub 2}; phase evolution in high Ni-Cr alloys, and the corrosion of Zircaloy.

36 MATERIALS SCIENCE↗