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Results for “conditional shift”

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 181 records · Page 10
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Synchronizing ESR and HSR for collisions at IP6 and IP8

Bunch circulation times in the ESR and HSR must be identical, whatever the electron and hadron energies. A particular bunch in either ring can only have collisions at either IP6 or IP8, but not at both. Synchronization is achieved by co-ordinating the design trajectory circumferences of the two rings, and by controlling the HSR and ESR path lengths from IP6 to IP8. Radial shift control of the HSR circumference is summarized. The conditions for synchronization are presented. The impact of operating HSR at low proton energy with 4 inner and 2 outer arcs is assessed. Changes of the ESR circumference due to the use of super-bends at the lowest electron energies are evaluated. The effect of J x -tuning on the ESR circumference and its compensation by an HSR radial shift are discussed. Finally, the potential effects of using a Ring Cooler for hadron cooling are considered.

43 PARTICLE ACCELERATORS↗
DOE OSTI2022

Compositional stability of peat in ecosystem-scale warming mesocosms

Peatlands historically have acted as a C sink because C-fixation rates exceeded the rate of heterotrophic decomposition. Under future warmer conditions predicted for higher latitudes, however, that balance may shift towards higher rates of heterotrophic respiration leading to the release of previously stored C as CO 2 and CH 4 . The Spruce and Peatlands Response Under Changing Environments (SPRUCE) experiment is designed to test the response of peatlands to climate forcing using a series of warmed enclosures in combination with peat below-ground heating from 0 to +9°C above ambient conditions. This experimental design allowed a test of chemical changes occurring within peatland soils following five years of warming. We analyzed samples in the uppermost 2m of peat using Fourier Transform Infrared Spectroscopy (FT-IR) to quantify the relative abundance of carbohydrate and aromatic compounds in the peat. The peat soils were subjected to deep peat heating (DPH) beginning in June of 2014 followed by whole ecosystem warming (WEW) in August of 2015. We found that the relative amounts of labile and recalcitrant chemical compound groups across the full peat depth interval did not significantly change after five years of exposure to warming. This appears the case even though previous studies have shown that net C losses and loss of bulk peat mass to be instability over that time period. Results suggest that the current store of carbon in peatlands are largely compositionally stable leading to no changes the in the ratio of chemical moieties on the initial four-year timescale of this experiment.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2025

Surface-Enhanced Raman Detection of the CO 2 Moisture Swing

The development of scalable, energy-efficient carbon dioxide (CO 2 ) capture technologies is critical for achieving net-zero emissions. Moisture swing (MS) sorbents offer a promising alternative to traditional thermal regeneration methods by enabling reversible CO 2 binding through humidity-driven ion hydrolysis. In this study, we investigate the anion speciation dynamics in two classes of MS materials─an anion-exchange resin with a bicarbonate anion and activated carbon impregnated with potassium bicarbonate salt─using both sorption measurements and in situ surface-enhanced Raman spectroscopy (SERS). Ni-coated Ag nanowires were employed as SERS substrates to enhance signal intensity and enable the real-time detection of carbonate (CO 3 2– ), bicarbonate (HCO 3 – ), and hydroxide (OH – ) species under controlled humidity conditions in both air and nitrogen atmospheres. The results reveal humidity-dependent interconversion between anionic species with significant spectral shifts confirming the reversible hydrolysis reactions that drive the MS mechanism. Under humid conditions, we observed the depletion of bicarbonate signals and a concurrent increase in carbonate species, consistent with moisture-induced desorption of CO 2 . With the activated carbon samples, we further observed the formation of hydroxide. These findings not only validate the mechanistic models of humidity-driven anion exchange in MS sorbents but also demonstrate the practical potential of SERS as an operando diagnostic tool for monitoring CO 2 capture media. The ability to resolve and semiquantitatively evaluate the reversible transformation of carbonate, bicarbonate, and hydroxide ions under realistic environmental conditions provides valuable insight for the rational design, performance optimization, and quality control of next-generation sorbent materials for direct air capture applications.

CO2 capture↗
DOE OSTI2022

An analytical method for identifying synergies between behind-the-meter battery and thermal energy storage

Electric utilities build generation capacity to meet the highest demand period, and they often pass on the costs associated with these peaking generators to building owners through demand charges. Building owners can minimize these demand charges by shifting energy use away from peak periods with behind-the-meter storage. This storage can include batteries, which can directly shift the metered load, or thermal energy storage, which can shift thermal-driven electric loads like air conditioning. However, there is a lack of research on how best to combine battery and thermal energy storage. In this study, we develop an analytical sizing method to calculate the potential demand reduction and annualized cost savings for different combinations of thermal and battery energy storage sizes. We show that adding batteries to a thermal energy storage system can increase the total system's load shaving potential. This is particularly true when the building has onsite photovoltaic generation or electric vehicle charging, which add significant variability to the load shape. We also show that for a given total storage size, selecting a higher fraction of thermal energy storage can significantly lower the cycling of the battery, and therefore extend the battery life. This, combined with the expected lower first cost of thermal energy storage materials compared to batteries, shows that hybrid energy storage systems can outperform a standalone battery or standalone thermal storage system. Assuming the thermal storage has a capital cost 6x lower than the battery, our analysis shows that the optimal system is 71% thermal energy storage and 29% battery energy storage for a scenario with electric vehicle charging. The annualized cost savings for this system are $48.6 k/yr, whereas an equivalently sized standalone thermal energy storage system would provide annualized cost savings of $28.5 k/yr and a standalone battery would lead to savings of $8.72 k/yr. The hybrid system also reduces battery cycling by 52% compared to a standalone battery, extending battery lifetime.

25 ENERGY STORAGE↗
DOE OSTI2020

A new flow pattern map for flow boiling of R410A in horizontal micro-fin tubes considering the effect of the helix angle

This paper presents an improved flow pattern map for flow boiling in horizontal micro-fin tubes considering the effect of helix angle. The proposed map is modified from the one developed for horizontal smooth tubes by Wojtan et al. (2005) and takes the early transition to annular flow due to micro-fin geometry into account. Visualization of R410A flow boiling is carried out through the transparent smooth and micro-fin tubes with 0°, 10° and 18° helix angle and plotted on the proposed map for comparison. The result shows that the flow pattern map for micro-fin tube with 0° helix angle is generally similar to that for the smooth tube. For the tube with 10° and 18° helix angle, the annular flow occurs at lower vapor quality and lower mass flux. The proposed map shows good agreements when compared with the visualization and reflects the downward shift (to lower mass flux and vapor quality conditions) of the SW-WA transition with the increase of the helix angle. In order to further validate the proposed model, the flow pattern transitions calculated from the equations are also compared with the experimental data of the micro-fin tube in literature. The results show that the modified map increase the prediction accuracy of the flow patterns in the micro-fin tube.

42 ENGINEERING↗
DOE OSTI2025

Mechanistic and kinetic relevance of hydrogen and water in CO 2 hydrogenation on Cu-based catalysts

Here, we ally steady-state kinetics, kinetic isotope effects, and density functional theory (DFT) calculations to illustrate that Cu-based catalysts remain saturated by H-adatoms (H*) and molecular formic acid (HCOOH**) during CO 2 hydrogenation. High H* coverage under methanol synthesis conditions is evidenced by reverse water-gas shift (RWGS) rates that exhibit positive H 2 reaction orders only at P H2 ≲ 0.5 bar, above which methanol synthesis and RWGS rates exhibit first and zeroth order dependence on P H2 , respectively. HCOOH** also accumulates on the surface with increasing P CO2 as informed by the Langmuir-type dependence on P CO2 (0.25-23 bar) for both methanol synthesis and RWGS. As both HCOOH** and H* have one H-atom per site occupied, the two species share the same P H2 dependence and give rise to CO 2 reaction orders that are independent of P H2 . Surface coverages determined based on kinetic analyses are further corroborated with DFT-derived adsorption energies that show favorable HCOOH** adsorbate-adsorbate interactions as well as repulsive interactions for bidentate formate (HCOO**) on H*-saturated surfaces. Methanol selectivity remains invariant with P CO2 and P CO despite CO inhibiting reaction rates, thereby demonstrating methanol synthesis and RWGS occur on the same active site. In contrast, water preferentially inhibits methanol synthesis rates, increases methanol synthesis H 2 reaction order from 1.0 to 1.5, and alters the methanol synthesis H 2 /D 2 kinetic isotope effect; the inhibitory effect of H 2 O thus cannot be attributed to competitive adsorption alone and instead reflects a change in the rate-determining step for methanol synthesis. The disparate kinetics of methanol synthesis and RWGS evince a branching pathway where methanol is formed from formates and CO is formed from carboxylates. The presented work thus identifies the relevant surface species, underscores the distinct catalytic role of water in branching methanol synthesis and RWGS pathways, and, in doing so, details a mechanistic picture that yields predictable rates and reaction orders for both methanol synthesis and RWGS on Cu-based CO 2 hydrogenation catalysts.

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

Ab Initio Molecular Dynamics Spectra for Characterization of Hydrated Al 2 O 3 Supported MoO x

The structure of supported MoO x /Al 2 O 3 catalysts is investigated using ab initio molecular dynamics (AIMD) and density-functional theory (DFT). Phase diagrams were computed to understand the hydroxylation coverage as a function of the temperature, H 2 O partial pressure, and MoO x loading. We relate the shifts in experimental Raman vibrational frequencies under hydrated conditions to hydrogen bonding interactions and the MoO x anchoring location. We showcase that the use of AIMD as a benchmark for DFT can provide insight into how, under certain hydrated conditions, DFT excels as an inexpensive method for computing vibrational frequencies, while, under dehydrated conditions, it is susceptible to the largest errors. Additionally, to facilitate the analysis of the hydroxyl region of experimental infrared spectra, we compute the power spectra of individual hydroxyls and see a strong relationship between OH stretching frequencies and the surrounding coordination environment, which are also impacted by anchored MoO x . Here, we compare computational and experimental IR and Raman spectra of catalysts synthesized herein under the same conditions.

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

Mechanistic Insights into the Electrochemical Oxidation of 5-Hydroxymethylfurfural on a Thin-Film Ni Anode

The electrochemical oxidation of alcohols is being explored as a favorable substitute for the oxygen evolution reaction owing to its capability to generate high-value products and lower overpotentials. Herein, we present a systematic investigation into the electrochemical oxidation of 5-hydroxymethylfurfural (HMF), a model biomass platform chemical, on a thin-film nickel catalyst, aiming to investigate the underlying reaction mechanism and shed light on the role of the catalyst’s microenvironment and phase on activity and product selectivity. Utilizing a combined experimental and computational approach, we demonstrate that NiOOH is the active phase for HMF oxidation. Additionally, we find a substantial impact of the electrochemical environment, particularly the electrolyte pH, on the reaction. Under highly alkaline conditions (pH = 13), higher activity for HMF oxidation is observed, accompanied by an increased selectivity toward 2,5-furandicarboxylic acid (FDCA) production. Conversely, a less alkaline environment (pH = 11) results in diminished HMF oxidation activity and a higher preference for the partial oxidation product 2,5-diformylfuran (DFF). Mechanistic insights from DFT studies reveal that geminal diols that are present under highly alkaline conditions undergo hydride transfer via HMFCA, while a shift to an alkoxide route occurs at a lower pH, favoring the DFF pathway. Hydride transfer energetics are also strongly affected by the surface Ni oxidation state. Finally, this integrated approach, bridging experimental and computational insights, provides a general framework for investigating the electrochemical oxidation of aldehydes and alcohols, thereby advancing rational design strategies in electrocatalysts for alcohol electro-oxidation reactions.

30 DIRECT ENERGY CONVERSION↗
DOE OSTI2020

Integrated network modeling approach defines key metabolic responses of soil microbiomes to perturbations

The soil environment is constantly changing due to shifts in soil moisture, nutrient availability and other conditions. To contend with these changes, soil microorganisms have evolved a variety of ways to adapt to environmental perturbations, including regulation of gene expression. However, it is challenging to untangle the complex phenotypic response of the soil to environmental change, partly due to the absence of predictive modeling frameworks that can mechanistically link molecular-level changes in soil microorganisms to a community’s functional phenotypes (or metaphenome). Towards filling this gap, we performed a combined analysis of metabolic and gene co-expression networks to explore how the soil microbiome responded to changes in soil moisture and nutrient conditions and to determine which genes were expressed under a given condition. Our integrated modeling approach revealed previously unknown, but critically important aspects of the soil microbiomes’ response to environmental perturbations. Incorporation of metabolomic and transcriptomic data into metabolic reaction networks identified condition-specific signature genes that are uniquely associated with dry, wet, and glycine-amended conditions. A subsequent gene co-expression network analysis revealed that drought-associated genes occupied more central positions in a network model of the soil community, compared to the genes associated with wet, and glycine-amended conditions. These results indicate the occurrence of system-wide metabolic coordination when soil microbiomes cope with moisture or nutrient perturbations. Importantly, the approach that we demonstrate here to analyze large-scale multi-omics data from a natural soil environment is applicable to other microbiome systems for which multi-omics data are available.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2022

Quantum coherent energy transport in the Fenna–Matthews–Olson complex at low temperature

In the primary step of natural light harvesting, the solar photon energy is captured in a photoexcited electron–hole pair, or an exciton, in chlorophyll. Its conversion to chemical potential occurs in the special pair reaction center, which is reached by downhill ultrafast excited-state energy transport through a network of chromophores. Being inherently quantum, transport could in principle occur via a matter wave, with vast implications for efficiency. How long a matter wave remains coherent is determined by the intensity by which the exciton is disturbed by the noisy biological environment. The stronger this is, the stronger the electronic coupling between chromophores must be to overcome the fluctuations and phase shifts. The current consensus is that under physiological conditions, quantum coherence vanishes on the 10-fs time scale, rendering it irrelevant for the observed picosecond transfer. Yet, at low-enough temperature, quantum coherence should in principle be present. Here, we reveal the onset of longer-lived electronic coherence at extremely low temperatures of ∼20 K. Using two-dimensional electronic spectroscopy, we determine the exciton coherence times in the Fenna–Matthew–Olson complex over an extensive temperature range. At 20 K, coherence persists out to 200 fs (close to the antenna) and marginally up to 500 fs at the reaction center. It decays markedly faster with modest increases in temperature to become irrelevant above 150 K. At low temperature, the fragile electronic coherence can be separated from the robust vibrational coherence, using a rigorous theoretical analysis. We believe that by this generic principle, light harvesting becomes robust against otherwise fragile quantum effects.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2024

Technology and times scales in Photonic Doppler Velocimetry (PDV)

Photonic Doppler Velocimetry (PDV) is a fiber-based measurement amenable to a wide range of experimental conditions. Interference between two optical signals—one Doppler shifted and the other not—is the essential principle in these measurements. A confluence of commercial technologies, largely driven by the telecommunication industry, makes PDV particularly convenient at near-infrared wavelengths. This discussion considers how measurement time scales of interest relate to the design, operation, and analysis of a PDV measurement, starting from the steady state through nanosecond resolution. Benefits and outstanding challenges of PDV are summarized, with comparisons to related diagnostics.

47 OTHER INSTRUMENTATION↗
DOE OSTI2025

Effects beyond ideal MHD on stability of wide and enhanced pedestal regimes in NSTX

Stability of edge-localized modes (ELMs) in spherical tokamaks is explored using the extended MHD model. Linear NIMROD simulations have been performed for three NSTX discharges 132543, 132588, and 141133, to investigate the role of resistivity, diffusivity, and shear flows on the onset of ELMs. The first discharge represents the wide pedestal regime and the later two discharges represent ELM-free enhanced pedestal H-mode. We first present the effect of toroidal rotation shear and find a flow shear destabilizing effect in these NSTX discharges. Simulations are also extended to include the two-fluid and ion gyroviscosity effects. Simulations show that the flow shear can shift the mode spectrum and alter the critical condition of ELM onset. We also uncover that ELM onset prediction in spherical tokamaks requires effects beyond MHD, in particular gyroviscosity and diamagnetic terms could stabilize Peeling-Ballooning modes consistent with the experimental observation of ELM-free regimes in NSTX. The findings give new insight into the nature of the interplay between resistivity, flows, and diamagnetic stabilization in ELM suppression and have potential applications to ELM control schemes in NSTX-U and next-generation spherical tokamaks. This study identifies the essential physical effects that must be included in future predictive and validation simulations.

NSTX↗
DOE OSTI2026

Point defects and impurities in fluorite PuO 2

The native surface oxide of plutonium plays a critical role in ensuring the stability and safe storage of the underlying metal; consequently, understanding the role of defects and impurities in determining the properties of the oxide layer is critical. Here, in this study, we use hybrid density-functional theory calculations to evaluate the electronic structure and defect chemistry of PuO 2 , the most stable of the native oxide phases, including both native and extrinsic defects. We find that oxygen vacancies (𝑉 O ) form readily in PuO 2 , as do polarons. Electron polarons (𝜂 − ) are the lowest-energy acceptor species in PuO 2 , while the charge compensating donor species will shift from 𝑉 O under O-poor conditions to hole polarons (𝜂 + ) under O-rich conditions. Nitrogen and fluorine can substitute readily for oxygen atoms under O-poor conditions, while fluorine can also incorporate in an interstitial configuration (F$^−_i$) under more O-rich conditions. Carbon and chlorine incorporation in PuO 2 will be very limited. We also evaluate the kinetic barriers for oxygen-related defects, which we find to diffuse readily when present. Our results provide valuable insights into the critical role and variable chemistry of point defects and impurities in PuO 2 , which in turn have important implications for the safe storage of the underlying metal layer. In short, exposure of freshly prepared plutonium to reactive nitrogen- and fluorine-containing contaminants should be avoided, while carbon- or chlorine-containing contaminants are less likely to incorporate readily into the oxide.

Materials science↗
DOE OSTI2021

In situ synchrotron diffraction of pressure-induced phase transition in DyPO 4 under variable hydrostaticity

In situ synchrotron x-ray diffraction was conducted on polycrystalline DyPO 4 to elucidate the details of the pressure-induced transition from the xenotime polymorph to the monazite polymorph. We used three different pressure-transmitting media (neon, a 16:3:1 methanol-ethanol-water mixture, and potassium chloride) to investigate the effect of hydrostaticity on the phase behavior. Specifically, our data clearly show a hydrostatic onset pressure of the xenotime-monazite transition of 9.1 GPa, considerably lower than the 15.3 GPa previously determined by Raman spectroscopy. Based on (quasi)hydrostatic data taken in a neon environment, third-order Birch-Murnaghan equation-of-state fits give a xenotime bulk modulus of 144 GPa and a monazite bulk modulus of 180 GPa (both with pressure derivatives of 4.0). Structural data and axial compressibilities show that DyPO 4 is sensitive to shear and has an anisotropic response to pressure. More highly deviatoric conditions cause the onset of the transition to shift to pressures at least as low as 7.0 GPa. We attribute early transition to shear-induced distortion of the PO4 tetrahedra. Finally, our characterization of the high-pressure behavior of DyPO 4 under variable hydrostaticity is critical for advancing rare earth orthophosphate fiber coating applications in ceramic matrix composites and may inform future tailoring of phase composition for controlled shear and pressure applications.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

AD_LTEM

This software uses AI tools for enhanced functional imaging using Lorentz transmission electron microscopy by retrieving phase shift at higher spatial resolution, and under noisy conditions. This is a companion code for a publication that is currently being submitted (APT # 164160).

PHATAK, CHARUDATTA↗
DOE OSTI2021

Lawrence Graduate Research Scholar, Allegra Mayer, 2021 (Final Report)

Carbon storage in tropical forest soil depends on the balance between large C inputs from high rates of productivity, and high rates of soil C loss due to rapid decomposition rates. Disturbances to tropical forests, including severe hurricanes, could result in globally significant fluxes of C either to or from forest soils. Severe hurricane events are increasing in frequency in the tropics, yet the vulnerability of soil carbon to a frequent severe hurricane regime is unknown. By constraining a model with samples from before and after three major hurricanes within thirty years, this study examines the cycling of C between soil pools and with depth, under conditions marked by sudden organic matter pulses, rapid shifts in forest structure, and fast decomposition rates.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2025

Hydrodynamic Coupling to a Homogenized Radiation Transport Method based on Young Measures

Resolving radiation transport fields subject to opacity profiles with strong, oscillatory line structure while potentially falling under intermediate optical depth conditions presents a numerical challenge in radiation transport modeling. The Young measure-based homogenization technique formulated by Haut et al. (2017) was investigated as a candidate method for resolving radiation fields under such conditions more accurately. The method was compared against frequently-utilized mean opacity methods as the Rosseland and Planck formulations. In this work, all methods were tested through radiation slab calculations separately comprised of aluminum, copper, and krypton, each for different thermodynamic conditions. Following these offline radiation slab calculations, demonstrations shifted towards the SCEPTRE radiation transport code and, subsequently, the multiphysics ALEGRA code for approximately-coupled radiation-material simulations. Throughout all the simulations shown in this study, for a fixed computational cost, the homogenized method was observed to be more accurate than any of the solutions determined through traditional mean opacity approaches.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2024

Uncertainty characterization in a coupled human-natural system: Modeling agricultural adaptation in the Great Lakes Region

The Great Lakes Region's water quality and ecological health are threatened by the export of nutrients from agricultural lands, which causes eutrophication, hypoxia, and destructive algal blooms. The intensification of hydrologic cycles brought about by climate change is expected to exacerbate nutrient loading in the region, and, at the same time, agricultural adaptation to changing conditions is also expected to affect loading through shifting amounts and timing of fertilization. Quantifying these future effects and their interactions necessitates modeling both the human and natural processes as a coupled system, by pairing land use and agricultural management with hydrologic modeling. At the same time, compounding uncertainties arising from the complex interactions in both systems significantly limit our predictive understanding of the region's impacts. This study utilizes the Soil and Water Assessment Tool (SWAT), developed for simulating the impact of various farmer decisions on watershed functions in Western Lake Erie watersheds, and an under-development agent-based model (ABM) for agricultural management decisions. The aim of this study is to use global sensitivity analysis on the coupled ABM and SWAT models to quantify how uncertainty in both models interactively affects nutrient loading. To do so, we will conduct Sobol sensitivity analysis experiments at different levels of coupling assumptions to quantify how various uncertain factors (e.g., soil moisture and crop choice) and their interactions affect our estimates of nutrient loading. The results of this analysis will allow us to quantify how complex interactions and dependencies between both systems amplify the effect of uncertainties. Insights gained from this study will have broader implications for modeling the adaptive co-evolution of human and natural systems under climate change and can inform effective management of nutrient loading in the Great Lakes Region.

Climate Change↗