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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 1,639 records · Page 91
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

CICE on a C-grid: new momentum, stress, and transport schemes for CICEv6.5

Abstract. This article presents the C-grid implementation of the CICE sea ice model, including the C-grid discretization of the momentum equation, the boundary conditions (BCs), and the modifications to the code required to use the incremental remapping transport scheme. To validate the new C-grid implementation, many numerical experiments were conducted and compared to the B-grid solutions. In idealized experiments, the standard advection method (incremental remapping with C-grid velocities interpolated to the cell corners) leads to a checkerboard pattern. A modal analysis demonstrates that this computational noise originates from the spatial averaging of C-grid velocities at corners. The checkerboard pattern can be eliminated by adjusting the departure regions to match the divergence obtained from the solution of the momentum equation. We refer to this novel approach as the edge flux adjustment (EFA) method. The C-grid discretization with edge flux adjustment allows for transport in channels that are one grid cell wide – a capability that is not possible with the B-grid discretization nor with the C-grid and standard remapping advection. Simulation results match the predicted values of a novel analytical solution for one-grid-cell-wide channels.

Lemieux, Jean-François (ORCID:0000000320845759)↗
DOE OSTI2024

Direct Visualization of Defect‐Controlled Diffusion in van der Waals Gaps

Abstract Diffusion processes govern fundamental phenomena such as phase transformations, doping, and intercalation in van der Waals (vdW) bonded materials. Here, the diffusion dynamics of W atoms by visualizing the motion of individual atoms at three different vdW interfaces: hexagonal boron nitride (BN)/vacuum, BN/BN, and BN/WSe 2 , by recording scanning transmission electron microscopy movies is quantified. Supported by density functional theory (DFT) calculations, it is inferred that in all cases diffusion is governed by intermittent trapping at electron beam‐generated defect sites. This leads to diffusion properties that depend strongly on the number of defects. These results suggest that diffusion and intercalation processes in vdW materials are highly tunable and sensitive to crystal quality. The demonstration of imaging, with high spatial and temporal resolution, of layers and individual atoms inside vdW heterostructures offers possibilities for direct visualization of diffusion and atomic interactions, as well as for experiments exploring atomic structures, their in situ modification, and electrical property measurements of active devices combined with atomic resolution imaging.

Chemistry↗
DOE OSTI2024

Plant responses to elevated CO 2 under competing hypotheses of nitrogen and phosphorus limitations

Abstract The future ecosystem carbon cycle has important implications for biosphere‐climate feedback. The magnitude of future plant growth and carbon accumulation depends on plant strategies for nutrient uptake under the stresses of nitrogen (N) versus phosphorus (P) limitations. Two archetypal theories have been widely acknowledged in the literature to represent N and P limitations on ecosystem processes: Liebig's Law of the Minimum (LLM) and the Multiple Element Limitation (MEL) approach. LLM states that the more limiting nutrient controls plant growth, and commonly leads to predictions of dramatically dampened ecosystem carbon accumulation over the 21st century. Conversely, the MEL approach recognizes that plants possess multiple pathways to coordinate N and P availability and invest resources to alleviate N or P limitation. We implemented these two contrasting approaches in the E3SM model, and compiled 98 in situ forest N or P fertilization experiments to evaluate how terrestrial ecosystems will respond to N and P limitations. We find that MEL better captured the observed plant responses to nutrient perturbations globally, compared with LLM. Furthermore, LLM and MEL diverged dramatically in responses to elevated CO 2 concentrations, leading to a two‐fold difference in CO 2 fertilization effects on Net Primary Productivity by the end of the 21st century. The larger CO 2 fertilization effects indicated by MEL mainly resulted from plant mediation on N and P resource supplies through N 2 fixation and phosphatase activities. This analysis provides quantitative evidence of how different N and P limitation strategies can diversely affect future carbon and nutrient dynamics.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2025

Identifying Nuclear Data Correlated Through Predicting Bias in Integral Experiments via Applying Principal Component Analysis to Random Forest

ABSTRACT Nuclear data (ND) are the input data for neutron‐transport simulations to answer questions related to nuclear technologies. Subsets of ND, here > 20,000 data points, are validated with respect to thousands of criticality experiments that represent various applications on a small scale. The aim of validation with these experiments is to find errors in ND or methods. The key challenge here is that several hundreds of ND are used to simulate one integral value. Hence, one cannot clearly identify what ND are leading to bias in criticality measurements. In fact, a mistake in one nuclear‐data observable can be compensated with an error in another, and the predicted criticality value would still be predicted in agreement with experimental data. Random forest (RF) was previously employed to predict bias in criticality measurements using sensitivities of simulated criticality experiments to ND. The SHapley Additive exPlanations (SHAP) metric was then applied to attribute the importance of each ND experiment and observable to bias prediction. This, however, did not highlight what ND were jointly related to predicting bias. This is important as it could inform us about where compensating errors in ND could hide. We tackle this shortcoming here by first decomposing the ND sensitivities to integral‐experiment simulations into principal components. Then we use principal component projections to predict bias via the RF and SHAP. The SHAP values and principal components are employed to reconstruct detailed SHAP values for each ND observable. We demonstrate that these extended SHAP bias predictions are more robust, less noisy, and more efficient. In addition, we show that this approach accounts for covariance in ND sensitivities and automates the identification of where compensating errors could hide in ND.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2018

On the improvement of measurement accuracy of retained austenite in steel with X-ray diffraction

Highlights: • Improved procedure to determine austenite in steels with crystallographic texture • Extension to X-ray area detectors • Electropolishing is essential to get correct results. - Abstract: An improved measurement scheme for the determination of the retained austenite fraction with X-ray diffraction is extended to area detectors. The scheme reduces the error due to crystallographic texture in phase analysis of steel by averaging the results of diffraction patterns at different sample positions. The method is based on the standard ASTM E975, but it can be easily extended to other crystal structures, multi-phase materials or X-ray wavelengths. Phase transformation, induced by mechanical sample preparation, may lead to a significant reduction of the retained austenite fraction. Electropolishing before the measurement is beneficial to remove the layer affected by sample preparation.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Pressure-controlled magnetism in 2D molecular layers

Abstract Long-range magnetic ordering of two-dimensional crystals can be sensitive to interlayer coupling, enabling the effective control of interlayer magnetism towards voltage switching, spin filtering and transistor applications. With the discovery of two-dimensional atomically thin magnets, a good platform provides us to manipulate interlayer magnetism for the control of magnetic orders. However, a less-known family of two-dimensional magnets possesses a bottom-up assembled molecular lattice and metal-to-ligand intermolecular contacts, which lead to a combination of large magnetic anisotropy and spin-delocalization. Here, we report the pressure-controlled interlayer magnetic coupling of molecular layered compounds via chromium-pyrazine coordination. Room-temperature long-range magnetic ordering exhibits pressure tuning with a coercivity coefficient up to 4 kOe/GPa, while pressure-controlled interlayer magnetism also presents a strong dependence on alkali metal stoichiometry and composition. Two-dimensional molecular interlayers provide a pathway towards pressure-controlled peculiar magnetism through charge redistribution and structural transformation.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2024

Microstructurally resolved electrochemical evolution of mechanical- and irradiation-induced damage in nuclear alloys

Abstract There is a need for high-throughput, scale-relevant, and direct electrochemical analysis to understand the corrosion behavior and sensitivity of nuclear materials that are exposed to extreme (high pressure, temperature, and radiation exposure) environments. We demonstrate the multi-scale, multi-modal application of scanning electrochemical cell microscopy (SECCM) to electrochemically profile corrosion alterations in nuclear alloys in a microstructurally resolved manner. Particularly, we identify that both mechanically deformed and irradiated microstructures show reduced charge-transfer resistance that leads to accelerated oxidation. We highlight that the effects of mechanical deformation and irradiation are synergistic, and may in fact, superimpose each other, with implications including general-, galvanic-, and/or irradiation-activated stress-corrosion cracking. Taken together, we highlight the ability of non-destructive, electrochemical interrogations to ascertain how microstructural alterations result in changes in the corrosion tendency of a nuclear alloy: knowledge which has implications to rank, qualify and examine alloys for use in nuclear construction applications.

Chen, Xin↗
DOE OSTI2018

Emergence of traveling waves in linear arrays of electromechanical oscillators

Abstract Traveling waves of mechanical actuation provide a versatile strategy for locomotion and transport in both natural and engineered systems across many scales. These rhythmic motor patterns are often orchestrated by systems of coupled oscillators such as beating cilia or firing neurons. Here, we show that similar motions can be realized within linear arrays of conductive particles that oscillate between biased electrodes through cycles of contact charging and electrostatic actuation. The repulsive interactions among the particles along with spatial gradients in their natural frequencies lead to phase-locked states characterized by gradients in the oscillation phase. The frequency and wavelength of these traveling waves can be specified independently by varying the applied voltage and the electrode separation. We demonstrate how traveling wave synchronization can enable the directed transport of material cargo. Our results suggest that simple energy inputs can coordinate complex motions with opportunities for soft robotics and colloidal machines.

Dou, Yong (ORCID:000000030197669X)↗
DOE OSTI2022

Observation of well-defined Kohn-anomaly in high-quality graphene devices at room temperature

Abstract Due to its ultra-thin nature, the study of graphene quantum optoelectronics, like gate-dependent graphene Raman properties, is obscured by interactions with substrates and surroundings. For instance, the use of doped silicon with a capping thermal oxide layer limited the observation to low temperatures of a well-defined Kohn-anomaly behavior, related to the breakdown of the adiabatic Born–Oppenheimer approximation. Here, we design an optoelectronic device consisting of single-layer graphene electrically contacted with thin graphite leads, seated on an atomically flat hexagonal boron nitride substrate and gated with an ultra-thin gold layer. We show that this device is optically transparent, has no background optical peaks and photoluminescence from the device components, and no generation of laser-induced electrostatic doping (photodoping). This allows for room-temperature gate-dependent Raman spectroscopy effects that have only been observed at cryogenic temperatures so far, above all the Kohn-anomaly phonon energy normalization. The new device architecture, by decoupling graphene optoelectronic properties from the substrate effects, allows for observing quantum phenomena at room temperature.

Materials Science↗
DOE OSTI2021

Linear systematics mitigation in galaxy clustering in the Dark Energy Survey Year 1 Data

ABSTRACT We implement a linear model for mitigating the effect of observing conditions and other sources of contamination in galaxy clustering analyses. Our treatment improves upon the fiducial systematics treatment of the Dark Energy Survey (DES) Year 1 (Y1) cosmology analysis in four crucial ways. Specifically, our treatment (1) does not require decisions as to which observable systematics are significant and which are not, allowing for the possibility of multiple maps adding coherently to give rise to significant bias even if no single map leads to a significant bias by itself, (2) characterizes both the statistical and systematic uncertainty in our mitigation procedure, allowing us to propagate said uncertainties into the reported cosmological constraints, (3) explicitly exploits the full spatial structure of the galaxy density field to differentiate between cosmology-sourced and systematics-sourced fluctuations within the galaxy density field, and (4) is fully automated, and can therefore be trivially applied to any data set. The updated correlation function for the DES Y1 redMaGiC catalogue minimally impacts the cosmological posteriors from that analysis. Encouragingly, our analysis does improve the goodness-of-fit statistic of the DES Y1 3 × 2pt data set (Δχ2 = −6.5 with no additional parameters). This improvement is due in nearly equal parts to both the change in the correlation function and the added statistical and systematic uncertainties associated with our method. We expect the difference in mitigation techniques to become more important in future work as the size of cosmological data sets grows.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2022

Probabilistic picture for particle number densities in stretched tips of the branching Brownian motion

Abstract In the framework of a stochastic picture for the one-dimensional branching Brownian motion, we compute the probability density of the number of particles near the rightmost one at a time T , that we take very large, when this extreme particle is conditioned to arrive at a predefined position x T chosen far ahead of its expected position m T . We recover the previously conjectured fact that the typical number density of particles at a distance Δ to the left of the lead particle, when both Δ and are large, is smaller than the mean number density by a factor proportional to , where ζ is a constant that was so far undetermined. Our picture leads to an expression for the probability density of the particle number, from which a value for ζ may be inferred.

Physics↗
DOE OSTI2024

Truly conserving with conservative remapping methods

Abstract. Conservative mapping of data from one horizontal grid to another should preserve certain integral or mean properties of the original data. This may be essential in some model applications, including ensuring realistic exchange of energy and mass between coupled model components. It can also be essential for certain types of analysis, such as evaluating how far a system is from an equilibrium state. For some common grids, existing remapping algorithms may fail to perfectly represent the shapes and sizes of grid cells, which leads to errors in the remapped fields. A procedure is presented here that enables users to rely on the mapping weights generated by remapping algorithms but corrects for their deficiencies. With this procedure, for a given pair of source and destination grids, a single set of remapping weights can be applied to remap any variable, including those with grid cells that are partially or fully masked.

58 GEOSCIENCES↗
NASA NTRS1989

Automated model formulation for time-varying flexible structures

Presented here is an identification technique that uses the sensor information to choose a new model out of a finite set of discrete model space, in order to follow the observed changes to the given time varying flexible structure. Boundary condition sets or other information on model variations are used to organize the set of possible models laterally into a search tree with levels of abstraction used to order the models vertically within branches. An object-oriented programming approach is used to represent the model set in the search tree. A modified A (asterisk) best first search algorithm finds the model where the model response best matches the current observations. Several extensions to this methodology are discussed. Methods of possible integration of rules with the current search algorithm are considered to give weight to interpreted trends that may be found in a series of observations. This capability might lead, for instance, to identifying a model that incorporates a progressive damage rather than with incorrect paramenters such as added mass. Another new direction is to consider the use of noisy time domain sensor feedback rather than frequency domain information in the search algorithm to improve the real-time capability of the developed procedure.

Glass, B. J.↗
NASA NTRS1994

(abstract) Odd Hydrogen in the Atmospheres of Earth and Mars

The Martian atmosphere has many features in common with the terrestrial mesosphere. Both share similar pressure and temperature ranges, and much of the same chemistry operates in each. For example, the radical species H, OH, and H(sub 2)O, which comprise the odd hydrogen family, are of central importance in the catalytic destruction of CO and O(sub 3) in both atmospheres. The inclusion of recent chemical kinetics data, specifically temperature dependent CO(sub 2) absorption cross-sections, into our one dimensional photochemical model of the Martial atmosphere shows that oxidation of CO by odd hydrogen is too efficient. The incorporation of smaller cross sections for CO(sub 2) leads to an enhanced photolysis rate of water vapor, increasing odd hydrogen to the point where the predicted mixing ratio of CO in our model is substantially less than the observed value of 6.5 x 10(sup -4). Interestingly, most photochemical models of the terrestrial mesosphere underestimate the CO and O(sub 3) densities using currently accepted photodissociation and kinetic rate coefficients. This has also been attributed to an overabundance of odd hydrogen in the models. We shall show that agreement between models and observations of CO in the Martian atmosphere as well as of CO and O(sub 3) in the terrestrial mesosphere can be achieved by revising the rate constants for the reactions OH + HO(sub 2) and CO + OH within their published uncertainties. The fact that similar revisions alleviate discrepancies in both the terrestrial and Martian atmospheres warrants a re-evaluation of these key rate constants at the appropriate temperatures and pressures.

dioxide ozone odd hydrogen family pressure tempera↗
DOE OSTI2015

Group‐sparsity regularization for ill‐posed subsurface flow inverse problems

Abstract Sparse representations provide a flexible and parsimonious description of high‐dimensional model parameters for reconstructing subsurface flow property distributions from limited data. To further constrain ill‐posed inverse problems, group‐sparsity regularization can take advantage of possible relations among the entries of unknown sparse parameters when: (i) groups of sparse elements are either collectively active or inactive and (ii) only a small subset of the groups is needed to approximate the parameters of interest. Since subsurface properties exhibit strong spatial connectivity patterns they may lead to sparse descriptions that satisfy the above conditions. When these conditions are established, a group‐sparsity regularization can be invoked to facilitate the solution of the resulting inverse problem by promoting sparsity across the groups. The proposed regularization penalizes the number of groups that are active without promoting sparsity within each group. Two implementations are presented in this paper: one based on the multiresolution tree structure of Wavelet decomposition, without a need for explicit prior models, and another learned from explicit prior model realizations using sparse principal component analysis (SPCA). In each case, the approach first classifies the parameters of the inverse problem into groups with specific connectivity features, and then takes advantage of the grouped structure to recover the relevant patterns in the solution from the flow data. Several numerical experiments are presented to demonstrate the advantages of additional constraining power of group‐sparsity in solving ill‐posed subsurface model calibration problems.

Golmohammadi, Azarang↗
DOE OSTI2020

Synthesis of α,β‐ and β‐Unsaturated Acids and Hydroxy Acids by Tandem Oxidation, Epoxidation, and Hydrolysis/Hydrogenation of Bioethanol Derivatives

Abstract We report a reaction platform for the synthesis of three different high‐value specialty chemical building blocks starting from bio‐ethanol, which might have an important impact in the implementation of biorefineries. First, oxidative dehydrogenation of ethanol to acetaldehyde generates an aldehyde‐containing stream active for the production of C 4 aldehydes via base‐catalyzed aldol‐condensation. Then, the resulting C 4 adduct is selectively converted into crotonic acid via catalytic aerobic oxidation (62 % yield). Using a sequential epoxidation and hydrogenation of crotonic acid leads to 29 % yield of β‐hydroxy acid (3‐hydroxybutanoic acid). By controlling the pH of the reaction media, it is possible to hydrolyze the oxirane moiety leading to 21 % yield of α,β‐dihydroxy acid (2,3‐dihydroxybutanoic acid). Crotonic acid, 3‐hydroxybutanoic acid, and 2,3‐dihydroxybutanoic acid are archetypal specialty chemicals used in the synthesis of polyvinyl‐co‐unsaturated acids resins, pharmaceutics, and bio‐degradable/ ‐compatible polymers, respectively.

Santhanaraj, Daniel↗
DOE OSTI2020

Synthesis of α,β‐ and β‐Unsaturated Acids and Hydroxy Acids by Tandem Oxidation, Epoxidation, and Hydrolysis/Hydrogenation of Bioethanol Derivatives

Abstract We report a reaction platform for the synthesis of three different high‐value specialty chemical building blocks starting from bio‐ethanol, which might have an important impact in the implementation of biorefineries. First, oxidative dehydrogenation of ethanol to acetaldehyde generates an aldehyde‐containing stream active for the production of C 4 aldehydes via base‐catalyzed aldol‐condensation. Then, the resulting C 4 adduct is selectively converted into crotonic acid via catalytic aerobic oxidation (62 % yield). Using a sequential epoxidation and hydrogenation of crotonic acid leads to 29 % yield of β‐hydroxy acid (3‐hydroxybutanoic acid). By controlling the pH of the reaction media, it is possible to hydrolyze the oxirane moiety leading to 21 % yield of α,β‐dihydroxy acid (2,3‐dihydroxybutanoic acid). Crotonic acid, 3‐hydroxybutanoic acid, and 2,3‐dihydroxybutanoic acid are archetypal specialty chemicals used in the synthesis of polyvinyl‐co‐unsaturated acids resins, pharmaceutics, and bio‐degradable/ ‐compatible polymers, respectively.

Santhanaraj, Daniel↗