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DOE OSTI2022

Exponential Escape Rate of Filamentary Incubation in Mott Spiking Neurons

Mott materials such as vanadium oxides, when subject to a strong applied voltage, present an inhomogeneous insulator-to-metal transition with formation of metallic filaments within the insulating bulk. This property is enabling the development of compact and power-efficient neuromorphic devices known as Mott neurons. However, the nature of the transition has not been fully understood yet, as it may be attributed to different effects, including Joule self-heating and hot-carrier injection. Moreover, the experimental determination of the threshold voltage needed to induce the transition has proven to be challenging, as the transition becomes increasingly unpredictable when the threshold is approached. The physical understanding of these issues would not only deepen our understanding of Mott insulators, but would also be an important step toward the realization of neuromorphic devices based on such materials. In this work we use numerical simulations based on the Mott resistor network model to study the nature of the filament incubation and formation process. Here, we show that both electronic and thermal effects, in the form of current density focusing and Joule self-heating, respectively, contribute to the filamentary incubation and growth. Remarkably, we find that the percolation of the metallic filaments near the threshold is intrinsically stochastic, qualitatively similar to the familiar Arrhenius activated behavior and to the stochastic firing of biological neurons. More precisely, we characterize the filament percolation as a Poisson point process, which has the same probability distribution as mathematical models of neuronal firing with an exponential escape rate. Finally, we support the numerical simulation results by performing experiments in VO 2 that are in agreement with the exponential escape rate behavior. Thus, we establish a functionality of Mott insulators that opens a path toward implementing neuromorphic hardware with quantum materials.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

NASA NTRS1993

Effect of bow-type initial imperfection on reliability of minimum-weight, stiffened structural panels

Computations were performed to determine the effect of an overall bow-type imperfection on the reliability of structural panels under combined compression and shear loadings. A panel's reliability is the probability that it will perform the intended function - in this case, carry a given load without buckling or exceeding in-plane strain allowables. For a panel loaded in compression, a small initial bow can cause large bending stresses that reduce both the buckling load and the load at which strain allowables are exceeded; hence, the bow reduces the reliability of the panel. In this report, analytical studies on two stiffened panels quantified that effect. The bow is in the shape of a half-sine wave along the length of the panel. The size e of the bow at panel midlength is taken to be the single random variable. Several probability density distributions for e are examined to determine the sensitivity of the reliability to details of the bow statistics. In addition, the effects of quality control are explored with truncated distributions.

Stroud, W. Jefferson↗

DOE OSTI2022

Hot and dense matter equation of state probability distributions for astrophysical simulations

We add an ensemble of nuclei to the equation of state for homogeneous nucleonic matter to generate a new set of models suitable for astrophysical simulations of core-collapse supernovae and neutron star mergers. We implement empirical constraints from (i) nuclear mass measurements, (ii) proton-proton scattering phase shifts, and (iii) neutron star observations. Our model is also guided by microscopic many-body theory calculations based on realistic nuclear forces, including the zero-temperature neutron matter equation of state from quantum Monte Carlo simulations and thermal contributions to the free energy from finite-temperature many-body perturbation theory. We ensure that the parameters of our model can be varied while preserving thermodynamic consistency and the connection to experimental or observational data, thus providing a probability distribution of the astrophysical hot and dense matter equation of state. Furthermore, we compare our results with those obtained from other available equations of state. While our probability distributions indeed represent a large number of possible equations of state, we cannot yet claim to have fully explored all of the uncertainties, especially with regard to the structure of nuclei in the hot and dense medium.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2026

First principles band structure of interacting phosphorus and boron/aluminum δ -doped layers in silicon

Silicon can be heavily doped with phosphorus in a single atomic layer (a δ layer), significantly altering the electronic structure of the conduction bands within the material. Recent progress has also made it possible to further dope silicon with acceptor-based δ layers using either boron or aluminum, making it feasible to create devices with interacting δ layers with opposite polarity. Using density functional theory, we calculate the electronic structure of a phosphorus-based δ layer interacting with a boron or aluminum δ layer, varying the distances between the δ layers. At separations 1 nm and smaller, the dopant potentials overlap and largely cancel each other out, leading to an electronic structure closely mimicking intrinsic silicon. At separations greater than 1 nm, the two δ layers behave independently of one another, with an equivalent electronic structure to a p–n diode with an intrinsic layer taking the place of the depletion region. One mechanism for charge transfer between δ layers at larger distances could be tunneling, where we see a tunneling probability exceeding what would be seen for a standard silicon 1.1 eV triangular barrier, indicating that the interaction between delta layers may enhance tunneling compared to a traditional junction.

delta layers↗

NASA NTRS1991

Void statistics of the CfA redshift survey

Clustering properties of two samples from the CfA redshift survey, each containing about 2500 galaxies, are studied. A comparison of the velocity distributions via a K-S test reveals structure on scales comparable with the extent of the survey. The void probability function (VPF) is employed for these samples to examine the structure and to test for scaling relations in the galaxy distribution. The galaxy correlation function is calculated via moments of galaxy counts. The shape and amplitude of the correlation function roughly agree with previous determinations. The VPFs for distance-limited samples of the CfA survey do not match the scaling relation predicted by the hierarchical clustering models. On scales not greater than 10/h Mpc, the VPFs for these samples roughly follow the hierarchical pattern. A variant of the VPF which uses nearly all the data in magnitude-limited samples is introduced; it accounts for the variation of the sampling density with velocity in a magnitude-limited survey.

Vogeley, Michael S.↗

NASA NTRS1998

A Compendium of Wind Statistics and Models for the NASA Space Shuttle and Other Aerospace Vehicle Programs

The wind profile with all of its variations with respect to altitude has been, is now, and will continue to be important for aerospace vehicle design and operations. Wind profile databases and models are used for the vehicle ascent flight design for structural wind loading, flight control systems, performance analysis, and launch operations. This report presents the evolution of wind statistics and wind models from the empirical scalar wind profile model established for the Saturn Program through the development of the vector wind profile model used for the Space Shuttle design to the variations of this wind modeling concept for the X-33 program. Because wind is a vector quantity, the vector wind models use the rigorous mathematical probability properties of the multivariate normal probability distribution. When the vehicle ascent steering commands (ascent guidance) are wind biased to the wind profile measured on the day-of-launch, ascent structural wind loads are reduced and launch probability is increased. This wind load alleviation technique is recommended in the initial phase of vehicle development. The vehicle must fly through the largest load allowable versus altitude to achieve its mission. The Gumbel extreme value probability distribution is used to obtain the probability of exceeding (or not exceeding) the load allowable. The time conditional probability function is derived from the Gumbel bivariate extreme value distribution. This time conditional function is used for calculation of wind loads persistence increments using 3.5-hour Jimsphere wind pairs. These increments are used to protect the commit-to-launch decision. Other topics presented include the Shuttle Shuttle load-response to smoothed wind profiles, a new gust model, and advancements in wind profile measuring systems. From the lessons learned and knowledge gained from past vehicle programs, the development of future launch vehicles can be accelerated. However, new vehicle programs by their very nature will require specialized support for new databases and analyses for wind, atmospheric parameters (pressure, temperature, and density versus altitude), and weather. It is for this reason that project managers are encouraged to collaborate with natural environment specialists early in the conceptual design phase. Such action will give the lead time necessary to meet the natural environment design and operational requirements, and thus, reduce development costs.

Smith, O. E.↗

DOE OSTI2025

eDNAjoint: An R package for interpreting paired or semi‐paired environmental DNA and traditional survey data in a Bayesian framework

Abstract Environmental DNA (eDNA) sampling is increasingly used in surveys of species distribution as a potentially sensitive and efficient monitoring method. Yet access to modelling tools designed specifically for interpreting this new data type lags behind its ubiquity. While occupancy modelling software has dominated the analytical landscape for eDNA data analysis of single species, this type of model may not always be the most appropriate. The rate of eDNA detection often corresponds to species density, rather than just occupancy, and researchers often have access to observations from non‐genetic sampling methods at the same sites. To provide users access to a modelling framework designed to maximize the use of all available data, we developed an R package, eDNAjoint . The package provides an easy‐to‐use interface for fitting a ‘joint’ model that integrates data from paired or semi‐paired eDNA and traditional surveys in a Bayesian framework. The model can be used to estimate parameters like the probability of a false positive eDNA detection and mean catch rate at a site, and the package allows access to multiple model variations and Bayesian prior customization. Additional functionality can be used for model selection, summarising posteriors and comparing the relative sensitivities of the two survey methods. We demonstrate the use of eDNAjoint by fitting a variation of the model with site‐level covariates that scale the sensitivity of eDNA sampling relative to traditional sampling. The example workflow uses binary eDNA and seine count data for the endangered tidewater goby ( Eucyclogobius newberryi ) from a study by Schmelzle and Kinziger (2016). This use case includes a prior sensitivity analysis and an evaluation of the relationship between detection rates and environmental variables. eDNAjoint has the potential to greatly increase the range of users who will be able to rigorously analyse eDNA and traditional survey data in a Bayesian framework, understand if and how eDNA can improve monitoring practices, and gain confidence in the interpretability of eDNA data.

Keller, Abigail G. [Department of Environment Scie↗

NASA NTRS1977

On the constancy of the lunar cratering flux over the past 3.3 billion yr

Utilizing a method that minimizes random fluctuations in sampling crater populations, it can be shown that the ejecta deposit of Tycho, the floor of Copernicus, and the region surrounding the Apollo 12 landing site have incremental crater size-frequency distributions that can be expressed as log-log linear functions over the diameter range from 0.1 to 1 km. Slopes are indistinguishable for the three populations, probably indicating that the surfaces are dominated by primary craters. Treating the crater populations of Tycho, the floor of Copernicus, and Apollo 12 as primary crater populations contaminated, but not overwhelmed, with secondaries, allows an attempt at calibration of the post-heavy bombardment cratering flux. Using the age of Tycho as 109 m.y., Copernicus as 800 m.y., and Apollo 12 as 3.26 billion yr, there is no basis for assuming that the flux has changed over the past 3.3 billion yr. This result can be used for dating intermediate aged surfaces by crater density.

Guinness, E. A.↗

NASA NTRS2011

The Extravehicular Suit Impact Load Attenuation Study for Use in Astronaut Bone Fracture Prediction

The NASA Integrated Medical Model (IMM) assesses the risk, including likelihood and impact of occurrence, of all credible in-flight medical conditions. Fracture of the proximal femur is a traumatic injury that would likely result in loss of mission if it were to happen during spaceflight. The low gravity exposure causes decreases in bone mineral density which heightens the concern. Researchers at the NASA Glenn Research Center have quantified bone fracture probability during spaceflight with a probabilistic model. It was assumed that a pressurized extravehicular activity (EVA) suit would attenuate load during a fall, but no supporting data was available. The suit impact load attenuation study was performed to collect analogous data. METHODS: A pressurized EVA suit analog test bed was used to study how the offset, defined as the gap between the suit and the astronaut s body, impact load magnitude and suit operating pressure affects the attenuation of impact load. The attenuation data was incorporated into the probabilistic model of bone fracture as a function of these factors, replacing a load attenuation value based on commercial hip protectors. RESULTS: Load attenuation was more dependent on offset than on pressurization or load magnitude, especially at small offsets. Load attenuation factors for offsets between 0.1 - 1.5 cm were 0.69 +/- 0.15, 0.49 +/- 0.22 and 0.35 +/- 0.18 for mean impact forces of 4827, 6400 and 8467 N, respectively. Load attenuation factors for offsets of 2.8 - 5.3 cm were 0.93 +/- 0.2, 0.94 +/- 0.1 and 0.84 +/- 0.5, for the same mean impact forces. Reductions were observed in the 95th percentile confidence interval of the bone fracture probability predictions. CONCLUSIONS: The reduction in uncertainty and improved confidence in bone fracture predictions increased the fidelity and credibility of the fracture risk model and its benefit to mission design and operational decisions.

Lewandowski, Beth E.↗

DOE OSTI2023

Elucidating Biomass-Derived Pyrolytic Lignin Structures from Demethylation Reactions through Density Functional Theory Calculations

Pyrolytic lignin is a fraction of pyrolysis oil that contains a wide range of phenolic compounds that can be used as intermediates to produce fuels and chemicals. However, the characteristics of the raw lignin structure make it difficult to establish a pyrolysis mechanism and determine pyrolytic lignin structures. Herein this study proposes dimer, trimer, and tetramer structures based on their relative thermodynamic stability for a hardwood lignin model in pyrolysis. Different configurations of oligomers were evaluated by varying the positions of the guaiacyl (G) and syringyl (S) units and the bonds βO4 and β5 in the hardwood model lignin through electronic structure calculations. The homolytic cleavage of βO4 bonds is assumed to occur and generate two free radical fragments. These can stabilize by taking hydrogen radicals that may be in solution during the intermediate liquid (pathway 1) formation before the thermal ejection. An alternative pathway (pathway 2) could occur when the radicals use intramolecular hydrogen, turning themselves into stable products. Subsequently, a demethylation reaction can take place, thus generating a methane molecule and new oligomeric lignin-derived molecules. The most probable resulting structures were studied. We used FTIR and NMR spectra of selected model compounds to evaluate our calculation approach. Thermophysical properties were calculated using group contribution methods. The results give insights into the lignin oligomer structures and how these molecules are formed. They also provide helpful information for the design of pyrolysis oil separation and upgrading equipment.

09 BIOMASS FUELS↗

NASA NTRS1988

Collisions with ice-volatile objects: Geological implications

The collision of the Earth with extra-terrestrial ice-volatile bodies is proposed as a mechanism to produce rapid changes in the geologic record. These bodies would be analogs of the ice satellites found for the Jovian planets and suspected for comets and certain low density bodies in the Asteroid belt. Five generic end-members are postulated: (1) water ice; (2) dry ice: carbon-carbon dioxide rich, (3) oceanic (chloride) ice; (4) sulfur-rich ice; (5) ammonia hydrate-rich ice; and (6) clathrate: methane-rich ice. Due to the volatile nature of these bodies, evidence for their impact with the Earth would be subtle and probably best reflected geochemically or in the fossil record. Actual boloids impacting the Earth may have a variable composition, generally some admixture with water ice. However for discussion purposes, only the effects of a dominant component will be treated. The general geological effects of such collisions, as a function of the dominant component would be: (1) rapid sea level rise unrelated to deglaciation, (2) decreased oceanic pH and rapid climatic warming or deglaciation; (3) increased paleosalinities; (4) increased acid rain; (5) increased oceanic pH and rapid carbonate deposition; and (6) rapid climatic warming or deglaciation.

Wilde, P.↗

NASA NTRS1990

A search for novae in M 31 globular clusters

By combining a local sky-fitting algorithm with a Fourier point-spread-function matching technique, nova outbursts have been searched for inside 54 of the globular clusters contained on the Ciardullo et al. (1987 and 1990) H-alpha survey frames of M 31. Over a mean effective survey time of about 2.0 years, no cluster exhibited a magnitude increase indicative of a nova explosion. If the cataclysmic variables (CVs) contained within globular clusters are similar to those found in the field, then these data imply that the overdensity of CVs within globulars is at least several times less than that of the high-luminosity X-ray sources. If tidal capture is responsible for the high density of hard binaries within globulars, then the probability of capturing condensed objects inside globular clusters may depend strongly on the mass of the remnant.

Ciardullo, Robin↗

DOE OSTI2024

Time-Resolved X-ray Emission Spectroscopy and Resonant Inelastic X-ray Scattering Spectroscopy of Laser Irradiated Carbon

The existence of liquid carbon as an intermediate phase preceding the formation of novel carbon materials has been a point of contention for several decades. Experimental observation of such a liquid state requires nonthermal melting of solid carbon materials at various laser fluences and pulse properties. Reflectivity experiments performed in the mid-1980s reached opposing conclusions regarding the metallic or insulating properties of the purported liquid state. Time-resolved X-ray absorption studies showed shortening of C–C bonds and increasing diffraction densities, thought to evidence a liquid or glassy carbon state, respectively. Nevertheless, none of these experiments provided information on the electronic structure of the proposed liquid state. Herein, we report the results of time-resolved resonant inelastic X-ray scattering (RIXS) and time-resolved X-ray emission spectroscopy (XES) studies on amorphous carbon (a-C) and ultrananocrystalline diamond (UNCD) as a function of delay time between the irradiating pulse and X-ray probe. For both a-C and UNCD, we attribute decreases in RIXS or XES signals to transition blocking, relaxation, and finally, ablation. Increased signal at 20 ps following the irradiation of the UNCD is attributed to the probable formation of nanoscale structures in the ablation plume. Further, differences in the amount of signal observed between a-C and UNCD are explained by the difference in sample thickness and, specifically, incomplete melting of the UNCD film. Comparisons to spectral simulations based on MD trajectories at extreme conditions indicate that the carbon state in our experiments is crystalline. Normal mode analysis confirmed that symmetrical bending or stretching of the C–C bonds in the diamond lattice results in XES spectra with small intensity differences. Overall, we observed no evidence of melting to a liquid state, as determined by the lack of changes in the spectral properties for up to 100 ps delays following the melting pulses.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2022

Evaluation of WRF simulation of deep convection in the US Southern Great Plains

The Southern Great Plains (SGP) exhibits a relatively high frequency of periods with extremely high rainfall rates (RR) and hail. Here, seven months of 2017 are simulated using the Weather Research and Forecasting (WRF) model applied at convection permitting resolution with the Mibrandt-Yau microphysics scheme. Simulation fidelity is evaluated, particularly during intense convective events, using data from ASOS stations, dual-polarization RADAR, gridded data sets and observations at the DoE Atmospheric Radiation Measurement site. The spatial gradients and temporal variability of precipitation and the cumulative density functions for both RR and wind speeds exhibit fidelity. Odds ratios >1 indicate WRF is also skillful in simulating high composite reflectivity (cREF, used as a measure of widespread convection) and RR > 5 mmhr –1 over the domain. Detailed analyses of the ten days with highest spatial coverage of cREF >30 dBZ show spatially similar reflectivity fields and high RR in both RADAR data and WRF simulations. However, during periods of high reflectivity, WRF exhibits a positive bias in terms of very high RR (> 25 mmhr –1 ) and hail occurrence, and during the summer and transition months, maximum hail size is underestimated. For some renewable energy applications fidelity is required with respect to the joint probabilities of wind speed and RR and/or hail. While partial fidelity is achieved for the marginal probabilities, performance during events of critical importance to these energy applications is currently not sufficient. Further research into optimal WRF configurations in support of potential damage quantification for these applications is warranted.

54 ENVIRONMENTAL SCIENCES↗

NASA NTRS1974

Primary gamma rays

Within this galaxy, cosmic rays reveal their presence in interstellar space and probably in source regions by their interactions with interstellar matter which lead to gamma rays with a very characteristic energy spectrum. From the study of the intensity of the high energy gamma radiation as a function of galactic longitude, it is already clear that cosmic rays are almost certainly not uniformly distributed in the galaxy and are not concentrated in the center of the galaxy. The galactic cosmic rays appear to be tied to galactic structural features, presumably by the galactic magnetic fields which are in turn held by the matter in the arm segments and the clouds. On the extragalactic scale, it is now possible to say that cosmic rays are not universal at the density seen near the earth. The diffuse celestial gamma ray spectrum that is observed presents the interesting possibility of cosmological studies and possible evidence for a residual universal cosmic ray density, which is much lower than the present galactic cosmic ray density.

Fichtel, C. E.↗

DOE OSTI2023

Density functional study of atomic arrangements in CrMnFeCoNi high-entropy alloy and their impact on vacancy formation energy and segregation

Here, using the density functional theory-coupled Monte Carlo approach, we explored the chemical short-range order (SRO) and element segregation in equimolar CrMnFeCoNi alloy. We found that state-of-the-art approximation of random element distribution is only applicable at > 1100 K close to the melting temperature, while the Cr-Cr repulsion driving the system stabilization and accompanying the formation of cubic Cr sublattice, and mild Ni-Ni attraction are the most prominent pair interactions at lower temperatures. Chemical potential and vacancy formation energy calculations indicate that Cr is most sensitive to the local chemical environment, making Cr atoms most stabilized when the preferred SRO is introduced. While the vacancy formation is predicted equally probable among five constituting elements in the random solid solution, Cr and Ni atoms show the lowest vacancy formation energies in the structure with SRO. Furthermore, distinct element segregation was predicted in the vicinity of planar defects, including symmetric tilt grain boundary and stacking fault, which we correlated to the site- and chemistry-dependent atomic volume and bond lengths. It suggests that the local mechanical strain and bond energy induce the SRO development and element segregation: Namely, the system takes advantage of segregation of Ni atoms having large atomic volume or Cr-Cr pairs having elongated bond lengths to fill in the excess volume at defects that relaxes the mechanical strain field and optimizes bond energy distribution. The correlation between the SRO and properties of CrMnFeCoNi alloy needs further investigations, which is expected to greatly help understand and control the properties of high-entropy alloys.

36 MATERIALS SCIENCE↗

NASA NTRS2012

Spatial Variability in Column CO2 Inferred from High Resolution GEOS-5 Global Model Simulations: Implications for Remote Sensing and Inversions

Column CO2 observations from current and future remote sensing missions represent a major advancement in our understanding of the carbon cycle and are expected to help constrain source and sink distributions. However, data assimilation and inversion methods are challenged by the difference in scale of models and observations. OCO-2 footprints represent an area of several square kilometers while NASA s future ASCENDS lidar mission is likely to have an even smaller footprint. In contrast, the resolution of models used in global inversions are typically hundreds of kilometers wide and often cover areas that include combinations of land, ocean and coastal areas and areas of significant topographic, land cover, and population density variations. To improve understanding of scales of atmospheric CO2 variability and representativeness of satellite observations, we will present results from a global, 10-km simulation of meteorology and atmospheric CO2 distributions performed using NASA s GEOS-5 general circulation model. This resolution, typical of mesoscale atmospheric models, represents an order of magnitude increase in resolution over typical global simulations of atmospheric composition allowing new insight into small scale CO2 variations across a wide range of surface flux and meteorological conditions. The simulation includes high resolution flux datasets provided by NASA s Carbon Monitoring System Flux Pilot Project at half degree resolution that have been down-scaled to 10-km using remote sensing datasets. Probability distribution functions are calculated over larger areas more typical of global models (100-400 km) to characterize subgrid-scale variability in these models. Particular emphasis is placed on coastal regions and regions containing megacities and fires to evaluate the ability of coarse resolution models to represent these small scale features. Additionally, model output are sampled using averaging kernels characteristic of OCO-2 and ASCENDS measurement concepts to create realistic pseudo-datasets. Pseudo-data are averaged over coarse model grid cell areas to better understand the ability of measurements to characterize CO2 distributions and spatial gradients on both short (daily to weekly) and long (monthly to seasonal) time scales

Ott, L.↗

DOE OSTI2024

Kinetic Study of Polyvinyl Chloride Pyrolysis with Characterization of Dehydrochlorinated PVC

In this paper, we study the kinetics of polyvinyl chloride (PVC) decomposition using a combination of experimental and computational approaches. Here, we develop a simplified kinetic model that contains only two steps: dehydrochlorination of PVC and further decomposition of the PVC residue. The model is consistent with density functional theory (DFT) calculations and experimental data. Dehydrochlorination is an autocatalytic reaction that starts with a tertiary chloride (Cl) and generates hydrogen chloride (HCl) and benzene as the main products. Benzene and HCl formation rates showed similar trends, indicating that HCl likely catalyzes a homolytic carbon-carbon (C-C) bond cleavage, which gives rise to benzene and an aliphatic fragment. We characterized the structure of dehydrochlorinated PVC (PVC residue) by using thermal gravimetric analysis (TGA), Fourier-transform infrared spectroscopy (FTIR), and nuclear magnetic resonance spectroscopy (NMR). FTIR and NMR results indicate that the PVC residue contains 20% quaternary carbon content, indicating a high concentration of cross-linked molecules. We predict that the most probable structure in the cross-linked centers of the PVC residue is cyclohexadiene, which is supported by DFT calculations, FTIR, and NMR.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗