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NASA NTRS2020

Structure and Parameter Uncertainty in Centennial Projections of Forest Community Structure and Carbon Cycling

Secondary forest regrowth shapes community succession and biogeochemistry for decades, including in the Upper Great Lakes region. Vegetation models encapsulate our understanding of forest function, and whether models can reproduce multi‐decadal succession patterns is an indication of our ability to predict forest responses to future change. We test the ability of a vegetation model to simulate C cycling and community composition during 100 years of forest regrowth following stand‐replacing disturbance, asking (a) Which processes and parameters are most important to accurately model Upper Midwest forest succession? (b) What is the relative importance of model structure versus parameter values to these predictions? We ran ensembles of the Ecosystem Demography model v2.2 with different representations of processes important to competition for light. We compared the magnitude of structural and parameter uncertainty and assessed which sub‐model–parameter combinations best reproduced observed C fluxes and community composition. On average, our simulations underestimated observed net primary productivity (NPP) and leaf area index (LAI) after 100 years and predicted complete dominance by a single plant functional type (PFT). Out of 4,000 simulations, only nine fell within the observed range of both NPP and LAI, but these predicted unrealistically complete dominance by either early hardwood or pine PFTs. A different set of seven simulations were ecologically plausible but under‐predicted observed NPP and LAI. Parameter uncertainty was large; NPP and LAI ranged from ~0% to >200% of their mean value, and any PFT could become dominant. The two parameters that contributed most to uncertainty in predicted NPP were plant–soil water conductance and growth respiration, both unobservable empirical coefficients. We conclude that (a) parameter uncertainty is more important than structural uncertainty, at least for ED‐2.2 in Upper Midwest forests and (b) simulating both productivity and plant community composition accurately without physically unrealistic parameters remains challenging for demographic vegetation models.

canopy radiative transfer↗

DOE OSTI2023

Composition for detecting alpha particle radiation and methods of use

A capsule composition comprising: (a) a polyester shell having a thickness of no more than 20 microns, and (b) a solution containing a visual and/or olfactory indicator, wherein the solution is encapsulated by the polyester shell. Also described herein is a method for detecting alpha particle radiation, in which: (i) the capsule composition is placed in contact with an esterase in a location where the presence of alpha particle radiation is being determined; (ii) waiting a period of time for the esterase to degrade the polyester shells, wherein the period of time is insufficient for the esterase to cause leakage of the solution in the absence of alpha particle radiation but is sufficient for alpha particle radiation, if present, to cause leakage from the capsule composition; and (iii) observing whether leakage has occurred at the end of the period of time to determine whether alpha particle radiation is present.

McKnight, Timothy E.↗

DOE OSTI2023

A machine learning framework for elastic constants predictions in multi-principal element alloys

On the one hand, multi-principal element alloys (MPEAs) have created a paradigm shift in alloy design due to large compositional space, whereas on the other, they have presented enormous computational challenges for theory-based materials design, especially density functional theory (DFT), which is inherently computationally expensive even for traditional dilute alloys. In this paper, we present a machine learning framework, namely PREDICT (PRedict properties from Existing Database In Complex alloys Territory), that opens a pathway to predict elastic constants in large compositional space with little computational expense. The framework only relies on the DFT database of binary alloys and predicts Voigt–Reuss–Hill Young’s modulus, shear modulus, bulk modulus, elastic constants, and Poisson’s ratio in MPEAs. We show that the key descriptors of elastic constants are the A–B bond length and cohesive energy. The framework can predict elastic constants in hypothetical compositions as long as the constituent elements are present in the database, thereby enabling property exploration in multi-compositional systems. We illustrate predictions in a FCC Ni-Cu-Au-Pd-Pt system.

Linton, Nathan (ORCID:0000000315485613)↗

DOE OSTI2024

Understanding Twinning and Deformation in High Entropy Alloys

On the one hand, multi-principal element alloys (MPEAs) have created a paradigm shift in alloy design due to large compositional space, whereas on the other, they have presented enormous computational challenges for theory-based materials design, especially density functional theory (DFT), which is inherently computationally expensive even for traditional dilute alloys. In this project, we developed a machine learning framework, namely PREDICT ( PR edict properties from E xisting D atabase I n C omplex alloys T erritory), that opens a pathway to predict elastic constants in large compositional space with little computational expense. The framework only relies on the DFT database of binary alloys and predicts Voigt–Reuss–Hill Young’s modulus, shear modulus, bulk modulus, elastic constants, and Poisson’s ratio in MPEAs. We show that the key descriptors of elastic constants are the A–B bond length and cohesive energy. The framework can predict elastic constants in hypothetical compositions as long as the constituent elements are present in the database, thereby enabling property exploration in multi-compositional systems. We illustrate predictions in a FCC Ni-Cu-Au-Pd-Pt system.

36 MATERIALS SCIENCE↗

DOE OSTI2023

Multiple and nonlocal cation redox in Ca–Ce–Ti–Mn oxide perovskites for solar thermochemical applications

Modeling-driven design of redox-active off-stoichiometric oxides for solar thermochemical H 2 production (STCH) seldom has resulted in empirical demonstration of competitive materials. Here, we report the theoretical prediction and experimental evidence that the perovskite Ca 2/3 Ce 1/3 Ti 1/3 Mn 2/3 O 3 is synthesizable with high phase purity, stable, and has desirable redox thermodynamics for STCH, with a predicted average neutral oxygen vacancy (VO) formation energy, E v = 3.30 eV. Flow reactor experiments suggest potentially comparable or greater H 2 production capacity than recent promising Sr–La–Mn–Al and Ba–Ce–Mn metal oxide perovskites. Utilizing quantum-based modeling of a solid solution on both A and B sub-lattices, we predict the impact of nearest-neighbor composition on E v and determine that A-site Ce 4+ reduction dominates the redox-activity of Ca 2/3 Ce 1/3 Ti 1/3 Mn 2/3 O 3 . X-ray absorption spectroscopy measurements provide evidence that supports these predictions and reversible Ce 4+ -to-Ce 3+ reduction. Our models predict that Ce 4+ reduces even when it is not nearest-neighbor to the V O , suggesting that refinement of Ce stoichiometry has the possibility of further enhancing performance.

08 HYDROGEN↗

DOE OSTI2026

Gauging nexus between topological and fracton phases

Coupled layer constructions are a valuable tool for capturing the universal properties of certain interacting quantum phases of matter in terms of the simpler data that characterizes the underlying layers. In the study of fracton phases, the X-Cube model in 3+1D can be realized via such a construction by starting with a stack of 2+1D Toric Codes and turning on a coupling which condenses a composite "particle-string" object. In a recent work [Phys. Rev. B 112, 125124 (2025)], we have demonstrated that in fact, the particle-string can be viewed as a symmetry defect of a topological 1-form symmetry. In this paper, we study the result of gauging this symmetry in depth. We unveil a rich gauging web relating the X-Cube model to symmetry protected topological (SPT) phases protected by a mix of subsystem and higher-form symmetries, subsystem symmetry fractionalization in the 3+1D Toric Code, and non-trivial extensions of topological symmetries by subsystem symmetries. Here, our work emphasizes the importance of topological symmetries in non-topological, geometric phases of matter.

Anyons↗

DOE OSTI2020

Composition Measurements of the LAW Phase 4 Glasses

In this report, the Savannah River National Laboratory provides results from the analyses of glass compositions for a series of simulated nuclear waste glasses fabricated at the Pacific Northwest National Laboratory. The series included quenched versions of the glasses. The resulting data will be used in the development of enhanced property/composition models for waste vitrification at Hanford. Chemical analyses were performed on a representative sample of each of the quenched glasses to allow for comparisons with the targeted compositions. For the quenched glasses from Set 1, measured concentrations of B 2 O 3 and SiO 2 were generally above the targeted values. Measured concentrations for MgO and P 2 O 5 were generally low for glasses. Measured concentrations of ZrO 2 were both below and above the targeted values for glasses. For the quenched glasses from Set 2, measured concentrations of AL 2 O 3 , B 2 O 3 , P 2 O 5 , SiO 2 , and ZrO 2 were generally below the targeted values. Measured concentrations of Na 2 0 were both below and above the targeted values for glasses. The measured concentrations of chlorine, fluorine, and SO 3 were below the targeted values for most of the study glasses, likely because of volatility during melting. Overall, there were no indications of errors in batching of the simulated waste glasses. These results can be used in further characterization of this series of glasses, including the normalization of Product Consistency Test results.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

DOE OSTI2022

Liquefaction of pelleted corn cobs

Liquid slurries at high loadings (pumpable slurries) are critical to handle the streams between the unit operations in a biorefinery. Their liquefaction potential was initially tested with a small-scale method using 3FPU Ctec-2 /g dry biomass, and results were confirmed in 1L bioreactors experiments. Liquid slurries of cobs were observed in small scale tests (based on visual appearance, and reducing sugars released). Results were confirmed in 1L bioreactors under similar experimental conditions. Yield stress value in bioreactor was 34 ± 6Pa at 96 h, and glucan and xylan conversion to glucose and xylose, respectively, were 41 and 21%. In addition, work has been initiated with liquefaction of other pelleted corn stover fractions: Husk/Leaf (A),Husk (B), Stems (D) and controls (whole corn stover; F and G). Compositional analysis of the pellets showed glucan content (%) in the samples ranged from 31.9 to 36.1, xylan from 19.1 to 20.9, total lignin 13.1 to 18.8,and total ash 1.73 to 10.19. The moisture content ranged from 6.21 to 11.66%. Given these similar characteristics, we also examined liquefaction of these other samples, and they also showed that liquid slurries are possible. Work is continuing to define favourable conditions for liquid slurries formation.

Cruz, Antonio↗

NASA NTRS1972

The 1200 C cyclic oxidation behavior of two nickel-aluminum alloys (Ni3AL and NiAl) with additions of chromium, silicon, and titanium

The alloys Ni3Al and NiAl with and without 1 and 3 atomic percent chromium, silicon, and titanium replacing the aluminum were cyclically oxidized at 1200 C for times to 200 hours, and the results were compared with those obtained with the alloy B-1900 subjected to the same oxidation process. The evaluation was based on metal recession, specific weight change, metallography, electron microprobe analysis, and X-ray diffraction. The oxidation resistance of Ni3Al was improved by Si, unaffected by Ti, and degraded by Cr. The oxidation resistance of NiAl was slightly improved by Ti, unaffected by Si, and degraded by Cr. The oxidation resistance of Ni3Al with 1 atomic percent Si was nearly equal to that of NiAl. Alloy B-1900 exhibited oxidation resistance comparable to that of Ni3Al + Cr compositions.

Lowell, C. E.↗

NASA NTRS1984

Particle erosion mechanisms and mass redistribution in Saturn's rings

A variety of physical processes can erode the surfaces of planetary ring particles. According to current estimates, the most efficient of these over the bulk of Saturn's rings is hypervelocity impact by 100 microns to one centimeter radius meteoroids. The atoms, molecules, and fragments ejected from ring particles by erosion arc across the rings along elliptical orbits to produce a tenuous halo of solid ejecta and an extensive gaseous atmosphere. Continuous exchange of ejecta between different ring regions can lead to net radial transport of mass and angular momentum. The equations governing this ballistic transport process are presented and discussed. Both numerical and analytic studies of idealized ring systems illustrate that ballistic transport can cause significant mass redistribution in the rings, especially near regions of high density contrast, such as the inner edges of the A and B rings. Ejecta exchanges can also alter local particle sizes and compositions and may produce pulverized regoliths at least several centimeters deep. The meteoroid erosion rate is so high that significant global torques and mass loss are possible on times shorter than a solar system life time.

Durisen, R. H.↗

NASA NTRS1986

Xenon and other noble gases in shergottites

The isotopic composition of the xenon component trapped in EETA 79001's lithologies B and C has been determined, and other noble gases were measured in some samples. The Xe component was found to have light isotope ratios indistinguishable from those of the terrestrial atmosphere. The trapped component has a Xe-129/Xe-132 ratio of about 2.4, and is enhanced in Xe-134 and Xe-136 relative to the terrestrial atmosphere or the average carbonaceous chondrite. Similarities between values for Ar-40/Ar-36, Xe-129/Xe-132, and N-15/N-14 and the corresponding Martian atmospheric values suggest Martian origin of the trapped gases.

Swindle, T. D.↗

NASA NTRS1986

Development of passive radiation detectors of improved sensitivity

The future development of a solid track high energy particle detector is discussed. The goal is to improve the sensitivity and lower the threshold of the detector. One most widely used material for such purpose is a plastic commercially known as CR-39. A scheme is presented which involves changing the formula of the monomer, diethylene glycol-bis-allyl carbonate. This is to be accomplished by substituting some heteroatoms for H and substituting sulfur atoms for oxygen in the ether linkages. Use of a new plasticizer to make the etched surface clearer than what has been accomplished as of today is suggested. Possible improvement in acquiring better tracks and increasing the ratio of V sub T/V sub B was planned. This is to be accomplished by changing the composition of the etchants, etching time, and etching temperature.

Chakrabarty, M. R.↗

NASA NTRS1990

Chemical compositions of siderophile element-rich opaque assemblages in an Allende inclusion

Chemical compositions of ten opaque assemblages, or Fremdlinge, from an Allende Type B Ca-,Al-rich coarse-grained inclusion were determined. Attempts to model the abundances of refractory siderophiles assuming condensation from the solar nebula into a single phase failed to match the observed combination of subchondritic Re/Os and Ir/Pt ratios. However, virtually all refractory siderophile fractionations in these Fremdlinge could be matched by a different model, in which all metals condensed into three separate alloys according to their crystal structures.

Sylvester, Paul J.↗

NASA NTRS1992

Modeling of the reactant conversion rate in a turbulent shear flow

Results are presented of direct numerical simulations (DNS) of spatially developing shear flows under the influence of infinitely fast chemical reactions of the type A + B yields Products. The simulation results are used to construct the compositional structure of the scalar field in a statistical manner. The results of this statistical analysis indicate that the use of a Beta density for the probability density function (PDF) of an appropriate Shvab-Zeldovich mixture fraction provides a very good estimate of the limiting bounds of the reactant conversion rate within the shear layer. This provides a strong justification for the implementation of this density in practical modeling of non-homogeneous turbulent reacting flows. However, the validity of the model cannot be generalized for predictions of higher order statistical quantities. A closed form analytical expression is presented for predicting the maximum rate of reactant conversion in non-homogeneous reacting turbulence.

Frankel, S. H.↗

NASA NTRS1992

Soil texture and granulometry at the surface of Mars

The microtexture of the near-surface Martian soil was sensed with three diagnostic parameters: (1) the albedo A at normal incidence and phase angle 5 degrees, which relates to the composition of the top surface exposed layer; (2) the polarization parameter b characterizes the texture of the top surface layer in terms of grain size; and (3) the thermal inertia parameter I which refers to the soil compaction through the first few decimeters below the top surface sensed by polarimetry, in terms of size for the pieces making a granular regolith. Parameter b was derived from instrument VPM on board the Soviet spacecraft MARS-5, inertial I is from IRTM on the American Viking, and albedo A from both. The polarimetric scans racked strips covering two contrasted regions, the dark hued Mare Erythraeum, and the adjacent bright orange Thaumasia. Erythraem is characterized everywhere by a same type of terrain, despite the large geomorphological diversity of the surface. There is an ubiquitous coating or mantling with small dark grains, of both albedo 12.7 percent and particle size 10 to 20 microns, above a subsurface dislocation in pieces around 300 to 600 microns. A simple model is with sand-size particles completely coated with 15 micron dark grains.

Dollfus, A.↗

NASA NTRS2001

Galaxy Cluster Gas Mass Fractions From Sunyaev-Zeldovich Effect Measurements: Constraints on Omega(M)

Using sensitive centimeter-wave receivers mounted on the Owens Valley Radio Observatory and Berkeley-Illinois-Maryland-Association millimeter arrays, we have obtained interferometric measurements of the Sunyaev-Zeldovich(SZ) effect toward massive galaxy clusters. We use the SZ data to determine the pressure distribution of the cluster gas and, in combination with published X-ray temperatures, to infer the gas mass and total gravitational mass of 18 clusters. The gas mass fraction, f(g), is calculated for each cluster and is extrapolated to the fiducial radius r(500) using the results of numerical simulations. The mean f(g) within r(500) is 0.081(+ 0.009 / - 0.011) per h(100) (statistical uncertainty at 68% confidence level, assuming Omega(M) = 0.3, Omega(Lambda) = 0.7). We discuss possible sources of systematic errors in the mean f(sub g) measurement. We derive an upper limit for Omega(M) from this sample under the assumption that the mass composition of clusters within r(500) reflects the universal mass composition: Omega(M)h is less than or equal to Omega(B)/f(g). The gas mass fractions depend on cosmology through the angular diameter distance and the r(500) correction factors. For a flat universe (Omega(Lambda) is identical with 1 - Omega(M)) and h = 0.7, we find the measured gas mass fractions are consistent with Omega(M) is less than 0.40, at 68% confidence. Including estimates of the baryons contained in galaxies and the baryons which failed to become bound during the cluster formation process, we find Omega(M) is approximately equal to 0.25.

Grego, Laura↗

NASA NTRS1996

Source of Scatter in the Creep Lives of NiAl(Hf) Single Crystals Revealed

In recent years, there has been an increased emphasis in developing NiAl-based alloys for high- temperature applications in aircraft engines. In comparison to commercial superalloys, binary NiAl has a higher melting temperature, lower density, larger thermal conductivity, and better oxidation resistance. These properties make it a desirable material to replace superalloys as blades and vanes in aircraft engines. Despite this attractive combination of properties, binary NiAl cannot be used as a reliable structural material because of its low-temperature brittleness and poor high-temperature creep strength. GE Aircraft Engines in Cincinnati, Ohio, has recently developed NiAl(Hf) alloys that have creep strengths comparable to commercial superalloys while maintaining the other desirable properties of binary NiAl. The microstructures of these alloys consist of finely distributed G-phase (Ni_(16)Hf_(6)Si_(7)) precipitates, which strengthen the NiAl matrix. However, while the creep properties of these alloys were being evaluated, considerable scatter was observed in the creep lives of specimens tested under identical stress and temperature conditions. Although these alloys had nominally the same composition, the test specimens were obtained from four different ingots (A, B, C, and D) that had been heat treated under similar conditions. The NASA Lewis Research Center began the present study at the request of GE Aircraft Engines under a Space Act Agreement to identify the source of this scatter.

Source record↗

NASA NTRS2009

Spatio-Temporal Variability of Atmospheric CO2 as Observed from In-Situ Measurements over North America during NASA Field Campaigns (2004-2008)

Regional-scale measurements were made over the eastern United States (Intercontinental Chemical Transport Experiment - North America (INTEX-NA), summer 2004); Mexico (Megacity Initiative: Local and Global Research Observations (MILAGRO), March 2006); the eastern North Pacific and Alaska (INTEX-B May 2006); and the Canadian Arctic (Arctic Research of the Composition of the Troposphere from Aircraft and Satellites (ARCTAS), spring and summer 2008). For these field campaigns, instrumentation for the in situ measurement of CO2 was integrated on the NASA DC-8 research aircraft providing high-resolution (1 second) data traceable to the WMO CO2 mole fraction scale. These observations provide unique and definitive data sets via their intermediate-scale coverage and frequent vertical profiles (0.1 - 12 km) for examining the variability CO2 exhibits above the Earth s surface. A bottom-up anthropogenic CO2 emissions inventory (1deg 1deg) and processing methodology has also been developed for North America in support of these airborne science missions. In this presentation, the spatio-temporal distributions of CO2 and CO column values derived from the campaign measurements will be examined in conjunction with the emissions inventory and transport histories to aid in the interpretation of the CO2 observations.

Choi, Yonghoon↗