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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 199 records · Page 11
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Controllable depolymerization of lignin using carbocatalyst graphene oxide under mild conditions

Many efforts have been devoted to depolymerizing lignin to high-value aromatic monomers. However, a controllable and complete lignin inter-unit bond cleavage remains difficult because of the randomness in lignin structure and low selectivity in catalysis. Herein, we demonstrate that a sole carbocatalyst graphene oxide (GO) can selectively oxidize aryl- and alkyl-hydroxyl groups of lignin without the presence of any additional oxidizers, leading to lignin degradation under mild conditions. The results from lignin dimers, lignin oligomers, and organosolv lignin indicate that the depolymerization is catalyzed via an oxidative mechanism through an enol ether intermediate, a stable intermediate that has been chemically isolated here. Quantum chemistry calculations at the density functional theory level indicate that the phenolic –OH group in lignin facilitates the formation of radical cations and thus prohibits ring opening reactions, leading to the complete conversion of lignin dimers to guaiacol through the enol ether intermediate.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Pore-Scale Dynamics of Liquid CO2–Water Displacement in 2D Axisymmetric Porous Micromodels Under Strong Drainage and Weak Imbibition Conditions: High-Speed μPIV Measurements

Resolving pore-scale transient flow dynamics is crucial to understanding the physics underlying multiphase flow in porous media and informing large-scale predictive models. Surface properties of the porous matrix play an important role in controlling such physics, yet interfacial mechanisms remain poorly understood, in part due to a lack of direct observations. This study reports on an experimental investigation of the pore-scale flow dynamics of liquid CO 2 and water in two-dimensional (2D) circular porous micromodels with different surface characteristics employing high-speed microscopic particle image velocimetry (μPIV). The design of the micromodel minimized side boundary effects due to the limited size of the domain. The high-speed μPIV technique resolved the spatial and temporal dynamics of multiphase flow of CO 2 and water under reservoir-relevant conditions, for both drainage and imbibition scenarios. When CO 2 displaced water in a hydrophilic micromodel (i.e., drainage), unstable capillary fingering occurred and the pore flow was dominated by successive pore-scale burst events (i.e., Haines jumps). When the same experiment was repeated in a nearly neutral wetting micromodel (i.e., weak imbibition), flow instability and fluctuations were virtually eliminated, leading to a more compact displacement pattern. Energy balance analysis indicates that the conversion efficiency between surface energy and external work is less than 30%, and that kinetic energy is a disproportionately smaller contributor to the energy budget. This is true even during a Haines jump event, which induces velocities typically two orders of magnitude higher than the bulk velocity. These novel measurements further enabled direct observations of the meniscus displacement, revealing a significant alteration of the pore filling mechanisms during drainage and imbibition. While the former typically featured burst events, which often occur only at one of the several throats connecting a pore, the latter is typically dominated by a cooperative filling mechanism involving simultaneous invasion of a pore from multiple throats. This cooperative filling mechanism leads to merging of two interfaces and releases surface energy, causing instantaneous high-speed events that are similar, yet fundamentally different from, burst events. Finally, pore-scale velocity fields were statistically analyzed to provide a quantitative measure of the role of capillary effects in these pore flows.

Li, Yaofa↗
DOE OSTI2022

Impact of Changes in ENDF/B-VII.1 and ENDF/B-VIII.0 235U Nuclear Data Indicated by NDSE Studies on LLNL Pulsed Sphere Simulations

A recent journal article by J.A. Gomez et al. measured gamma-ray die-off curves of three subcritical static highly-enriched uranium (HEU) assemblies driven by an external neutron source with a new detector system. This new detector system was developed for being used in dynamically driven subcritical assemblies as part of the Neutron Diagnosed Subcritical Experiments (NDSE) program. Simulations of these die-off curves with various nuclear data and comparison to experimental data indicated that a decrease of the ENDF/B-VII.1 235 U(n,inl) cross section by a factor 0.8 and 0.85 for ENDF/B-VIII.0 would lead to better predictions of experimental data. Here, we test the proposed changes with another type of measurement response, namely neutron-leakage spectra emitted in LLNL pulsed sphere measurements. These spheres were pulsed by 14-MeV neutrons produced via the D+T reaction in their center. The proposed changes in nuclear data have a distinctly smaller impact on predicting pulsed-sphere neutron-leakage spectra than for the die-off curves; they lead to a worsened prediction of the inelastic valley of LLNL pulsed-sphere neutron spectra indicating that the proposed change could constitute a compensating error. Changes in the inelastic angular distributions along with the cross section might be worthwhile to study

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2021

Verification of Coupled Hydraulic Fracturing Simulators Using Laboratory-Scale Experiments

In this work, we aim to verify the predictions of the numerical simulators, which are used for designing field-scale hydraulic stimulation experiments. Although a strong theoretical understanding of this process has been gained over the past few decades, numerical predictions of fracture propagation in low-permeability rocks still remains a challenge. Against this background, we performed controlled laboratory-scale hydraulic fracturing experiments in granite samples, which not only provides high-quality experimental data but also a well-characterized experimental set-up. Using the experimental pressure responses and the final fracture sizes as benchmark, we compared the numerical predictions of two coupled hydraulic fracturing simulators—CSMP and GEOS. Both the simulators reproduced the experimental pressure behavior by implementing the physics of Linear Elastic Fracture Mechanics (LEFM) and lubrication theory within a reasonable degree of accuracy. The simulation results indicate that even in the very low-porosity (1–2 %) and low-permeability (10 -18 m 2 - 10 -19 m 2 ) crystalline rocks, which are usually the target of EGS, fluid-loss into the matrix and unsaturated flow impacts the formation breakdown pressure and the post-breakdown pressure trends. Therefore, underestimation of such parameters in numerical modeling can lead to significant underestimation of breakdown pressure. The simulation results also indicate the importance of implementing wellbore solvers for considering the effect of system compressibility and pressure drop due to friction in the injection line. The varying injection rate as a result of decompression at the instant of fracture initiation affects the fracture size, while the entry friction at the connection between the well and the initial notch may cause an increase in the measured breakdown pressure.

15 GEOTHERMAL ENERGY↗
DOE OSTI2022

Intersections of Disadvantaged Communities and Renewable Energy Potential: Data Set and Analysis to Inform Equitable Investment Prioritization in the United States

Renewable energy development can bolster local economies through job creation, local tax revenues, and reduced energy costs; however, communities most in need of economic development and employment opportunities often see lower levels of renewable energy deployment. We sought to identify areas where disadvantaged community indicators and high generation potential from cost-effective renewable energy opportunities intersect and deployment could lead to economic development and job creation. This presentation will highlight several of our findings. This research and the associated county-level data set are intended to inform national- and state-level energy-related assistance programs, economic development efforts, and infrastructure programs seeking to prioritize investments in disadvantaged communities.

community energy planning↗
DOE OSTI2021

Study of Drell-Yan dimuon production in proton-lead collisions at $\sqrt{s_\mathrm{NN}} =$ 8.16 TeV

Differential cross sections for the Drell-Yan process, including Z boson production, using the dimuon decay channel are measured in proton-lead (pPb) collisions at a nucleon-nucleon centre-of-mass energy of 8.16 TeV. A data sample recorded with the CMS detector at the LHC is used, corresponding to an integrated luminosity of 173 nb$^{−1}$. The differential cross section as a function of the dimuon mass is measured in the range 15–600 GeV, for the first time in proton-nucleus collisions. It is also reported as a function of dimuon rapidity over the mass ranges 15–60 GeV and 60–120 GeV, and ratios for the p-going over the Pb-going beam directions are built. In both mass ranges, the differential cross sections as functions of the dimuon transverse momentum p$_{T}$ and of a geometric variable ϕ$^{*}$ are measured, where ϕ$^{*}$ highly correlates with p$_{T}$ but is determined with higher precision. In the Z mass region, the rapidity dependence of the data indicate a modification of the distribution of partons within a lead nucleus as compared to the proton case. The data are more precise than predictions based upon current models of parton distributions.[graphic not available: see fulltext]

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2021

Bortezomib activation of mTORC1 pathway mediated by NOX2-drived reactive oxygen species results in apoptosis in primary dorsal root ganglion neurons

Highlights: • Bort induces apoptosis in DRG neurons. • Bort activates mTORC1 pathway in DRG neurons. • Bort-activated mTORC1 pathway contributes to DRG neuronal apoptosis. • Bort activates mTORC1 pathway via NOX2-drived ROS overgeneration leading to DRG neuronal apoptosis. Bortezomib (Bort), a chemotherapeutic agent, is widely used for the clinical treatment of cancers. However, Bort-induced peripheral neurotoxicity (BIPN) significantly restricts its clinical application, which is difficult to deal with since the underlying mechanisms of BIPN are unclear. Here, we showed that Bort activates mTORC1 pathway leading to dorsal root ganglion (DRG) neuronal apoptosis. Inhibition of mTORC1 with rapamycin or knockdown of raptor, regulatory-associated protein of mTORC1, with shRNA dramatically rescued the cells from Bort-caused apoptosis. In addition, we found that Bort-activated mTORC1 pathway was attributed to Bort elevation of reactive oxygen species (ROS). This is supported by the evidence that using ROS scavenger N-acetyl cysteine (NAC) significantly alleviated Bort-activated mTORC1 pathway. Furthermore, we revealed that upregulation of NOX2 contributed to Bort-elicited ROS overproduction, leading to mTORC1 pathway-dependent apoptosis in DRG neurons. Inhibition of NOX2 with apocynin remarkably diminished Bort-induced overgeneration of ROS, activation of mTORC1 pathway and apoptosis in the cells. Taken together, these results indicate that Bort activation of mTORC1 pathway mediated by NOX2-drived ROS leads to apoptotic death in DRG neurons. Our findings highlight that manipulation of intracellular ROS level or NOX2 or mTORC1 activity may be exploited for prevention of BIPN.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2025

In Situ Studies of Copper-Zirconia-Zinc Oxide Model Catalysts for CO 2 Hydrogenation

A combination of in situ X-ray photoelectron spectroscopy (XPS) and infrared reflection absorption spectroscopy (IRAS) was used to investigate the formation of surface intermediates from CO 2 hydrogenation on copper-zirconia-zinc oxide model catalysts under reaction conditions. Copper clusters with different numbers of atoms (n = 1, 4, 13) were deposited onto bare and ZrO 2 -modified ZnO powder supports to systematically examine the effects of Cu cluster size and the synergy between metal and metal-oxide components. Under low pressure CO 2 hydrogenation conditions (CO 2 :H 2 = 1:9, 0.4 mbar, 300–600 K), XPS and IRAS identify the most prominent intermediates as carbonate (CO 3 *), formate (HCOO*) and methoxy (CH 3 O*), which is the final surface-bound intermediate leading to methanol. The temperature profiles are consistent with a mechanism in which CO 2 is adsorbed as carbonate species (HCO 3 *, CO 3 *) followed by hydrogenation reactions to formate (HCOO*) and methoxy (CH 3 O*), but the relative yields strongly depend on surface composition. Specifically, the presence of ZrO 2 promotes CO 2 adsorption and activation and improves the thermal stability of the Cu clusters against loss of surface area. Moreover, the ternary Cu 4 /ZrO 2 /ZnO surface is significantly more active than Cu 4 /ZnO and ZrO 2 /ZnO surfaces for the formation of methoxy (CH 3 O*), indicating that Cu–ZrO 2 interfaces promote the formation of key intermediates leading to methanol. Finally, the yields of intermediates are similar for all Cu cluster sizes (Cu 1 , Cu 4 and Cu 13 ), indicating that the primary role of Cu is to provide H atoms via H 2 dissociation and spillover. In conclusion, these molecular-level insights provide a fundamental understanding of the enhanced efficiency of ternary Cu–ZrO 2 –ZnO catalysts and establish design principles for developing improved catalysts for CO 2 conversion.

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

The effects of mixture preburning on detonation wave propagation

Pressure gain combustion in the form of continuous detonations can provide a significant increase in the efficiency of a variety of propulsion and energy conversion devices. In this regard, rotating detonation engines (RDEs) that utilize an azimuthally-moving detonation wave in annular systems are increasingly seen as a viable approach to realizing pressure gain combustion. However, practical RDEs that employ non- premixed fuel and oxidizer injection need to minimize losses through a number of mechanisms, including turbulence-induced shock-front variations, incomplete fuel-air mixing, and premature deflagration. In this study, a canonical stratified detonation configuration is used to understand the impact of preburning on detonation efficiency. It was found that heat release ahead of the detonation wave leads to weaker shock fronts, delayed combustion of partially-oxidized fuel-air mixture, and non-compact heat release. Furthermore, large variations in wave speeds were observed, which is consistent with wave behavior in full-scale RDEs. Peak pressures in the compression region or near triple points were considerably lower than the theoretically-predicted values for ideal detonations. Analysis of the detonation structure indicates that this deflagration process is parasitic in nature, reducing the detonation efficiency but also leading to heat release far behind the wave that cannot directly strengthen the shock wave. As a result, this parasitic combustion leads to commensal combustion (heat release far downstream of the wave), indicating that it is the root cause of combustion efficiency losses.

42 ENGINEERING↗
DOE OSTI2020

Surface-Activated Corrosion in Tin–Lead Halide Perovskite Solar Cells

Mixed tin–lead halide perovskite solar cells have promising power conversion efficiencies, but long-term stability is still a challenge. Here, we examine the stability of a 60:40 tin–lead perovskite to better understand diminished device performance upon thermal treatment, both in ambient and inert atmosphere. Operando X-ray diffraction shows a stable bulk structure of the perovskite absorber, leading to the hypothesis that surface chemistry dominates the degradation mechanism. X-ray photoelectron spectroscopy reveals two new observations post-thermal annealing that accompany previously reported Sn 4+ evolution: (i) the formation of I 3 – intermediates preceding I 2 loss at the surface and (ii) evidence of under-coordinated tin and lead surface sites (Sn δ<2+ and Pb δ<2+ , respectively) in inert and ambient conditions. These two species indicate an activated corrosion (i.e., both oxidation and reduction) process at the surface as a possible chemical pathway for degradation, which is expected to be accelerated under operando voltage and light biases.

14 SOLAR ENERGY↗
DOE OSTI2024

Effect of Surface Oxidation and Crystal Thickness on the Magnetic Properties and Magnetic Domain Structures of Cr 2 Ge 2 Te 6

van der Waals (vdW) magnetic materials, such as Cr 2 Ge 2 Te 6 (CGT), show promise for memory and logic applications. This is due to their broadly tunable magnetic properties and the presence of topological magnetic features such as skyrmionic bubbles. A systematic study of thickness and oxidation effects on magnetic domain structures is important for designing devices and vdW heterostructures for practical applications. Here, we investigate thickness effects on magnetic properties, magnetic domains, and bubbles in oxidation-controlled CGT crystals. We find that CGT exposed to ambient conditions for 5 days forms an oxide layer approximately 5 nm thick. This oxidation leads to a significant increase in the oxidation state of the Cr ions, indicating a change in local magnetic properties. This is supported by real-space magnetic texture imaging through Lorentz transmission electron microscopy. By comparing the thickness-dependent saturation field of oxidized and pristine crystals, we find that oxidation leads to a nonmagnetic surface layer that is thicker than the oxide layer alone. We also find that the stripe domain width and skyrmionic bubble size are strongly affected by the crystal thickness in pristine crystals. Finally, these findings underscore the impact of thickness and surface oxidation on the properties of CGT, such as saturation field and domain/skyrmionic bubble size, and suggest a pathway for manipulating magnetic properties through a controlled oxidation process.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2025

Radio Frequency Transients Correlated with Electron Flux Measured On-Board the STP-Sat6

We analyzed transient electromagnetic signatures, referred to as spacecraft environment discharges (SEDs) or on-board discharges (OBDs), and the in-situ particle environment simultaneously measured by the Radio Frequency Sensor (RFS) and the Space and Atmospheric Burst Reporting System Z-plasma spectrometer (SABRS-ZPS), respectively. These sensors are on-board the U.S. Department of Defense Space Test Program Satellite 6 (STP-Sat6) in geostationary orbit. Radio frequency signatures of SEDs on STP-Sat6 have relatively high peak amplitudes; they often caused amplitude-saturation in the so-called high band (120–140 MHz frequency range) of the RFS likely due to the proximity of their source to the RFS’s dipole antennas. We examined the occurrence rate of SEDs reported by the RFS and its temporal relationship to electron flux in the 7.9–12.2 keV range. Peaks in SED count rates were time-correlated with peaks in electron flux. The electron-flux peaks appeared to lead the SED count rate peaks by 24–45 min for the 7.9–12.2 keV energies. This indicates that incidence of electrons at this relatively low-energy range likely resulted in ramping up of the charging of the spacecraft leading to periods of high occurrence rates of discharges in and around the spacecraft.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2022

Long-term missing value imputation for time series data using deep neural networks

We present an approach that uses a deep learning model, in particular, a MultiLayer Perceptron, for estimating the missing values of a variable in multivariate time series data. We focus on filling a long continuous gap (e.g., multiple months of missing daily observations) rather than on individual randomly missing observations. Our proposed gap filling algorithm uses an automated method for determining the optimal MLP model architecture, thus allowing for optimal prediction performance for the given time series. We tested our approach by filling gaps of various lengths (three months to three years) in three environmental datasets with different time series characteristics, namely daily groundwater levels, daily soil moisture, and hourly Net Ecosystem Exchange. We compared the accuracy of the gap-filled values obtained with our approach to the widely used R-based time series gap filling methods ImputeTS and mtsdi. The results indicate that using an MLP for filling a large gap leads to better results, especially when the data behave nonlinearly. Thus, our approach enables the use of datasets that have a large gap in one variable, which is common in many long-term environmental monitoring observations.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2023

Subtleties in the trainability of quantum machine learning models

A new paradigm for data science has emerged, with quantum data, quantum models, and quantum computational devices. This field, called quantum machine learning (QML), aims to achieve a speedup over traditional machine learning for data analysis. However, its success usually hinges on efficiently training the parameters in quantum neural networks, and the field of QML is still lacking theoretical scaling results for their trainability. Some trainability results have been proven for a closely related field called variational quantum algorithms (VQAs). While both fields involve training a parametrized quantum circuit, there are crucial differences that make the results for one setting not readily applicable to the other. In this work, we bridge the two frameworks and show that gradient scaling results for VQAs can also be applied to study the gradient scaling of QML models. Our results indicate that features deemed detrimental for VQA trainability can also lead to issues such as barren plateaus in QML. Consequently, our work has implications for several QML proposals in the literature. In addition, we provide theoretical and numerical evidence that QML models exhibit further trainability issues not present in VQAs, arising from the use of a training dataset. We refer to these as dataset-induced barren plateaus. These results are most relevant when dealing with classical data, as here the choice of embedding scheme (i.e., the map between classical data and quantum states) can greatly affect the gradient scaling.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2022

The value of in-reservoir energy storage for flexible dispatch of geothermal power

Geothermal systems making use of advanced drilling and well stimulation techniques have the potential to provide tens to hundreds of gigawatts of clean electricity generation in the United States by 2050. With near-zero variable costs, geothermal plants have traditionally been envisioned as providing “baseload” power, generating at their maximum rated output at all times. However, as variable renewable energy sources (VREs) see greater deployment in energy markets, baseload power is becoming increasingly less competitive relative to flexible, dispatchable generation and energy storage. Herein we conduct an analysis of the potential for future geothermal plants to provide both of these services, taking advantage of the natural properties of confined, engineered geothermal reservoirs to store energy in the form of accumulated, pressurized geofluid and provide flexible load-following generation. We develop a linear optimization model based on multi-physics reservoir simulations that captures the transient pressure and flow behaviors within a confined, engineered geothermal reservoir. We then optimize the investment decisions and hourly operations of a power plant exploiting such a reservoir against a set of historical and modeled future electricity price series. Further, we find that operational flexibility and in-reservoir energy storage can significantly enhance the value of geothermal plants in markets with high VRE penetration, with energy value improvements of up to 60% relative to conventional baseload plants operating under identical conditions. Across a range of realistic subsurface and operational conditions, our modeling demonstrates that confined, engineered geothermal reservoirs can provide large and effectively free energy storage capacity, with round-trip storage efficiencies comparable to those of leading grid-scale energy storage technologies. Optimized operational strategies indicate that flexible geothermal plants can provide both short- and long-duration energy storage, prioritizing output during periods of high electricity prices. Sensitivity analysis assesses the variation in outcomes across a range of subsurface conditions and cost scenarios.

15 GEOTHERMAL ENERGY↗
DOE OSTI2021

Linear stability analysis of two fluid columns of different densities and viscosities in a gravity field

The linear stability of a vertical interface separating two miscible fluid columns of different densities and viscosities under the influence of gravity is investigated. This flow possesses a time-dependent reference state (each column accelerates at different rates owing to their different densities) and the interface thickness grows as the square root of time (by diffusion). Numerical integration of the linear initial-value problem is carried out and discussed in detail as a function of vertical and spanwise wavenumbers and the flow parameters. Adjoint-based optimization is performed in order to determine initial conditions that lead to maximum growth of disturbances in finite time. Results indicate that the rate of growth of the perturbation energy at small wavenumbers (less affected by viscosity initially) is dominated by two-dimensional modes (no spanwise variation). Substantial transient growth is observed at higher wave modes initially, followed by asymptotic decay of the perturbations at large time. Sensitivity of perturbation growth with respect to initial time, density and viscosity ratios is investigated. This work is complementary to previous inviscid analysis of this configuration, which showed that the interface was unconditionally unstable at all wave modes, even in the presence of surface tension, and that instability grew as the exponential of time squared.

Mechanics↗
DOE OSTI2025

Magneto-optical Evidence of the Tilting Effect in Coupled Weyl Bands

Theories have revealed the universality of the band tilting effect in topological Weyl semimetals (WSMs) and its implications for the material physical properties. However, the experimental identification of tilted Weyl bands remains less explored. Here, we report the magneto-optical evidence of the tilting effect in WSM niobium phosphide. Specifically, we observe Landau level transitions with rich features that are well reproduced within a model of coupled tilted Weyl points. Our analysis indicates that the tilting effect relaxes the selection rules and leads to transitions that would otherwise be forbidden in the non-tilt case. Additionally, we observe unconventional interband transitions with flat and negative magnetic field dispersions, highlighting the importance of coupling between Weyl points. Our results not only emphasize the significance of the tilting effect in the optical responses of WSMs but also demonstrate magneto-optics as an effective tool for probing the tilting effect in electronic band structures.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2020

Selectively accessing the hotspots of optical nanoantennas by self-aligned dry laser ablation

Plasmonic nanostructures serve as optical antennas for concentrating the energy of incoming light in localized hotspots close to their surface. By positioning nanoemitters in the antenna hotspots, energy transfer is enabled, leading to novel hybrid antenna-emitter-systems, where the antenna can be used to manipulate the optical properties of the nano-objects. The challenge remains how to precisely position emitters within the hotspots. We report a self-aligned process based on dry laser ablation of a calixarene that enables the attachment of molecules within the electromagnetic hotspots at the tips of gold nanocones. Within the laser focus, the ablation threshold is exceeded in nanoscale volumes, leading to selective access of the hotspot areas. A first indication of the site-selective functionalization process is given by attaching fluorescently labelled proteins to the nanocones. In a second example, Raman-active molecules are selectively attached only to nanocones that were previously exposed in the laser focus, which is verified by surface enhanced Raman spectroscopy. Enabling selective functionalization is an important prerequisite e.g. for preparing single photon sources for quantum optical technologies, or multiplexed Raman sensing platforms.

77 NANOSCIENCE AND NANOTECHNOLOGY↗