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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 955 records · Page 53
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Influence of biotic and abiotic factors on home range size and shape of invasive wild pigs ( Sus scrofa )

Determining factors influencing animal movements at a temporal scale that is similar to that at which management actions are conducted (e.g. weekly) is crucial for identifying efficient methods of wildlife conservation and management. Using global positioning system (GPS) data from 49 wild pigs in the southeast United States, we constructed weekly 50% and 95% utilization distributions to quantify the effects of biotic and abiotic factors on weekly core area and home range size, as well as home range shape. Here we found vegetative composition (i.e. proportion of bottomland hardwoods), season (based on forage availability), meteorological conditions (i.e. temperature and pressure), and sex influenced wild pig weekly home range and core area size, while vegetative composition (i.e. proportion of upland pines) and landscape features (i.e. distance to streams) also were important factors influencing home range shape. At close distances to streams, wild pigs had more elongate home ranges when their home ranges comprised less upland pine habitat; however, farther from streams, there was no change in home range shape across fluctuating proportions of upland pines. These results demonstrate that fine-scale wild pig home ranges and movements are pliable from week to week and influenced by several habitat, landscape, and meteorological attributes that can easily be quantified from available land use and meteorological databases. These findings are important for designing monitoring studies, identifying high risk zones for disease transmission, planning response to disease emergence events, and allowing more effective and efficient short-term management planning.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2020

Finding wombling boundaries in LHC data with Voronoi and Delaunay tessellations

We address the problem of finding a wombling boundary in point data generated by a general Poisson point process, a specific example of which is an LHC event sample distributed in the phase space of a final state signature, with the wombling boundary created by some new physics. We discuss the use of Voronoi and Delaunay tessellations of the point data for estimating the local gradients and investigate methods for sharpening the boundaries by reducing the statistical noise. The outcome from traditional wombling algorithms is a set of boundary cell candidates with relatively large gradients, whose spatial properties must then be scrutinized in order to construct the boundary and evaluate its significance. Here we propose an alternative approach where we simultaneously form and evaluate the significance of all possible boundaries in terms of the total gradient flux. We illustrate our method with several toy examples of both straight and curved boundaries with varying amounts of signal present in the data.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2024

Stabilizing high-Ni cathodes with gradient surface Ti-enrichment

High-Ni cathodes are being intensely pursued worldwide for electric vehicles and other energy-dense applications due to their high capacity and low cost. However, structural instabilities during electrochemical cycling and when subjected to thermal treatment have been the major issues hindering their practical deployment. We here report a rational design of coating-integrated-into-synthesis protocol for fabricating surface Ti-enriched LiNi 0.8 Mn 0.1 Co 0.1 O 2 (NMC811#Ti) material. The coating to intermediates is crucial to obtain high structural ordering, both in the bulk and surface of high-Ni cathodes, and the Ti substitute has a unique tri-valence (Ti 3+ ) in a gradient surface distribution. Further, the simulations of projected density of states in the atomistic understanding further certify significantly enhanced stability of lattice oxygen for the NMC811 through such a Ti 3+ -based structure reinforcement. Consequently, the NMC811#Ti cathode delivers a high capacity up to 200mAhg -1 at 0.1 C, along with superior stabilities during air-storage and thermal treatment (up to 297°C at the fully charged state under differential scanning calorimetric measurements). The corresponding NMC811#Ti||graphite full cell exhibits a desired 83.6% capacity retention after 1000 cycles at 0.5 C in a voltage range of 2.8–4.3V. This work demonstrates a delicate surface reinforcement to stabilize high-Ni cathodes for long-life and safe lithium-ion batteries.

36 MATERIALS SCIENCE↗
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↗
DOE OSTI2025

GenAI4UQ: A software for forward and inverse uncertainty quantification using conditional generative AI

We introduce GenAI4UQ, a software package for forward and inverse uncertainty quantification in model calibration, parameter estimation, and ensemble forecasting. GenAI4UQ leverages a generative AI-based conditional modeling framework to address limitations of traditional inverse modeling techniques, such as Markov Chain Monte Carlo (MCMC) methods. By replacing computationally intensive iterative processes with a direct, learned mapping, GenAI4UQ enables efficient calibration of input parameters and generation of predictions directly from observations. The software supports rapid ensemble forecasting with robust uncertainty quantification while maintaining computational and storage efficiency. Built-in auto-tuning of hyperparameters simplifies model training, ensuring accessibility for users with varying expertise. Its versatile conditional generative framework is applicable across diverse scientific domains. While GenAI4UQ offers significant advantages in flexibility and efficiency, users should interpret its uncertainty estimates with caution in data-sparse scenarios, as the model may overestimate uncertainty—an effect common to all surrogate-based approaches including MCMC with surrogate models. Despite this, GenAI4UQ transforms inverse modeling by providing a fast, reliable, and user-friendly solution. It empowers researchers and practitioners to quickly estimate parameter distributions and generate model predictions for new observations, facilitating efficient decision-making and advancing the state of uncertainty quantification in computational modeling.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2019

Combining anaerobic digestion and hydrothermal liquefaction in the conversion of dairy waste into energy: A techno economic model for New York state

There is increasing global interest and policies being enacted to lower greenhouse gas emissions, especially from the agricultural sector. In the U.S. for example, states with large dairy operations may combine proven manure valorization technologies, such as anaerobic digestion and hydrothermal liquefaction. Sustainable manure treatment would increase the recovery of energy and other useful co-products, namely biogas, biocrude oil and hydro-char as well as lower the environmental impacts. In this study, the economic feasibility of implementing a centralized bioenergy system in New York State was investigated. Here, the feasibility of this transformation depends on many factors, including capital costs, discount rates, and other financing arrangements, electricity selling prices, incentives and farm sizes and locations. For a large-scale implementation in New York State accounting for nearly 50% of the state’s dairy farms, our model of a distributed, hybrid anaerobic/hydrothermal system was shown to treat 590 million liters of wet manure per day, producing 607 million kWh of electricity, 162,000 L of biocrude oil and 117,000 kg of hydro-char per day. Electricity selling price is a critical factor. Increasing the electricity selling price from wholesale ($\$0.06$ /kWh) to retail ($\$0.18$ kWh) increased the net present value from $\$395$ million to $1.5 billion (considering a 40-year project lifetime).

42 ENGINEERING↗
DOE OSTI2024

Soft-Chemical Synthesis, Structure Evolution, and Insulator-to-Metal Transition in Pyrochlore-like λ-RhO 2

λ-RhO 2 , a prototype 4d transition metal oxide, has been prepared by the oxidative delithiation of spinel LiRh 2 O 4 using ceric ammonium nitrate. Average-structure studies of this RhO 2 polytype, including synchrotron powder X-ray diffraction and electron diffraction, indicate the room-temperature structure to be tetragonal, in space group I4 1 /amd, with a first-order structural transition to cubic $Fd\bar{3}m$ at T = 345 K on warming. Synchrotron X-ray pair distribution function analysis and 7 Li solid-state nuclear magnetic resonance measurements suggest that the room-temperature structure displays local Rh-Rh bonding. The formation of these local dimers appears to be associated with a metal-to-insulator transition with a nonmagnetic ground state, as also supported by density functional theory-based electronic structure calculations. In conclusion, this contribution demonstrates the power of soft chemistry to kinetically stabilize a simple binary oxide compound.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2026

Understanding the Influence of Chain Architecture on the Transport Quantities of Polymer Electrolytes with Covalently Bonded Anions

Here, we use a combination of experiments and coarse-grained molecular dynamics simulations to elucidate the structure–property relationships in polymer electrolytes obtained by the copolymerization of poly(vinyl ethylene carbonate─lithium styrene bis(trifluoromethanesulfonyl)imide) or p(VEC-LiSTFSI). Experiments show that the conductivity reduces with increasing anion (i.e., STFSI) fraction on the chain, and the cation transference number (t + ) is found to be dependent on the anion fraction. Furthermore, a significant fraction of unpolymerized VEC monomers are observed. Since it is inherently difficult to experimentally control the chain architecture and the amount of unpolymerized VEC in these systems, we perform coarse-grained molecular dynamics simulations on model polymer systems with different chain architectures to mimic the plausible experimental systems. Specifically, we look at the differences in transference numbers arising from (i) a random copolymer of VEC and STFSI monomers; (ii) a blend of VEC-STFSI copolymer with VEC monomers; and (iii) a ternary blend of the VEC homopolymer, STFSI homopolymers, and VEC monomers. The ternary blend model demonstrates the closest resemblance with the experimental transference numbers and diffusivities. The lithium diffusivity obtained from the coarse-grained models with VEC monomers (plasticizers) is about 1.5 times that of the model without VEC monomers, showing that the plasticizing effect of VEC monomers is modest. We rationalize the experimental observations based on aggregate and cluster analyses obtained from molecular simulations. This work reveals that polymer electrolyte chain architecture and plasticizers can critically influence the transport properties, and these parameters should be considered when designing single ion conducting polymeric electrolytes.

cluster distribution↗
DOE OSTI2020

Distortions of the Rain Distribution With Warming, With and Without Self-Aggregation

We investigate how mesoscale circulations associated with convective aggregation can modulate the sensitivity of the hydrologic cycle to warming. We quantify changes in the full distribution of rain across radiative-convective equilibrium states in a cloud-resolving model. For a given Sea Surface Temperature (SST), the shift in mean rainfall between disorganized and organized states is associated with a shift in atmospheric radiative cooling, and is roughly analogous to the effect of a 4K SST increase. With rising temperatures, the increase in mean rain rate is insensitive to the presence of organization, while extremes can intensify faster in the aggregated state, leading to a faster amplification in the sporadic nature of rain. When convection aggregates, heavy rain is enhanced by 20%–30% and nonlinear behaviors are observed as a function of SST and strength of aggregation feedbacks. First, radiative- and surface-flux aggregation feedbacks have multiplicative effects on extremes, illustrating a non-trivial sensitivity to the degree of organization. Second, alternating Clausius-Clapeyron and super-Clausius-Clapeyron regimes in extreme rainfall are found as a function of SST, corresponding to varying thermodynamic and dynamic contributions, and a large sensitivity to precipitation efficiency variations in some SST ranges. The potential for mesoscale circulations in amplifying the hydrologic cycle is established. However, these nonlinear distortions question the quantitative relevance of idealized self-aggregation. This calls for a deeper investigation of relationships which capture the coupling between global energetics, aggregation feedbacks and local convection, and for systematic tests of their sensitivity to domain configurations, surface boundary conditions, microphysics, and turbulence schemes.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2024

Reduced‐Order Modeling for Linearized Representations of Microphysical Process Rates

Abstract Representing cloud microphysical processes in large scale atmospheric models is challenging because many processes depend on the details of the droplet size distribution (DSD, the spectrum of droplets with different sizes in a cloud). While full or partial statistical moments of droplet size distributions are the typical variables used in bulk models, prognostic moments are limited in their ability to represent microphysical processes across the range of conditions experienced in the atmosphere. Microphysical parameterizations employing prognostic moments are known to suffer from structural uncertainty in their representations of inherently higher dimensional cloud processes, which limit model fidelity and lead to forecasting errors. Here we investigate how data‐driven reduced‐order modeling can be used to learn predictors for microphysical process rates in bulk microphysics schemes in an unsupervised manner from higher dimensional bin distributions. Using simulations characteristic of marine stratiform clouds, we simultaneously learn lower dimensional representations of droplet size distributions and predict the evolution of the microphysical state of the system. Droplet collision‐coalescence, the main process for generating warm rain, is estimated to have an intrinsic dimension of three. This intrinsic dimension provides a lower limit on the number of degrees of freedom needed to accurately represent collision‐coalescence in models. We demonstrate how deep learning based reduced‐order modeling can be used to discover intrinsic coordinates describing the microphysical state of the system, where process rates such as collision‐coalescence are globally linearized. These implicitly learned representations of the DSD retain more information about the DSD than typical moment‐based representations.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2022

Probing elemental speciation in hydrochar produced from hydrothermal liquefaction of anaerobic digestates using quantitative X-ray diffraction

Valorization of hydrochar, a solid byproduct from hydrothermal liquefaction (HTL) of anaerobically-digested agriculture wastes (digestates), requires fundamental knowledge of elemental speciation. This study investigated the effects of reaction temperatures (320–360 °C), digestate pH (3.5–8), and digestate cellulose-to-lignin ratios (0.2–1.8) on the speciation (chemical form) and composition of organics and inorganics in hydrochars produced during hydrothermal treatment. Quantitative X-ray diffraction (XRD) method was the primary technique used to characterize hydrochars. The comprehensive XRD pattern processing including the Rietveld refinement protocols demonstrated that the organic phase was comprised of mostly crystalline monocyclic, heterocyclic, and polycyclic aromatics with diverse aliphatic and aromatic substituents, while the inorganic mineral phase consisted of calcium-phosphates, magnesium-phosphates, calcium-carbonates, and magnesium-carbonates. Further, XRD results were validated by the elemental yields of products and the distribution of chemical functionalities measured using solid-state nuclear magnetic resonance (NMR) spectroscopy. The characterization data were used to evaluate proposed mechanistic pathways using compositional analysis of biocrude and aqueous-phase coproducts. Mechanistic pathways developed in the study suggested that benzoic acids, phenols, benzaldehydes, phenolic aldehydes, α-dicarbonyls, and α-hydroxycarbonyls were responsible for the precipitation of organics through various reactions depending on operating conditions. Meanwhile, the formation of inorganic compounds appeared to be consistently represented by reactions including dehydration, hydrolysis, endergonic reduction, and structure rearrangement of native minerals in the digestates. This study provides basic knowledge needed to create and assess potential elemental speciation pathways. In addition, the results of the study facilitate the specification of process conditions to optimize targeted utilization routes of hydrochar for more economically-feasible and sustainable HTL processing.

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

Imaging of voltage-controlled switching of magnetization in highly magnetostrictive epitaxial Fe–Ga microstructures

The magnetoelectric behavior of epitaxial Fe–Ga microstructures on top of a (001)-oriented PMN–PT piezoelectric substrate is imaged with magnetic X-ray microscopy. Additionally, the micron-scale strain distribution in PMN–PT is characterized by X-ray microdiffraction and examined with respect to the results of the Fe–Ga magnetoelectric switching. The magnetic reorientation of Fe–Ga is found to be strongly correlated with size, shape, and crystallographic orientation of the microstructures. In the case of square-shaped structures, size dictates the influence of the strain distribution on both the initialization of the ground state and on the magnetic reorientation during application of voltage. On the other hand, elliptical microstructures demonstrate completely different magnetic responses depending on the relative orientation of their long axis with respect to the crystallographic directions of the PMN–PT. This study demonstrates that engineering the behavior of highly magnetostrictive epitaxial microdevices is possible. It further elucidates that voltage-induced actuation can be largely tuned to achieve the desired type of magnetic switching ranging from vortex circulation reversal, domain wall motion, to a large rotation of magnetization. Because of the outstanding properties of the investigated material system, the reported findings are expected to be of great interest for the realization of next-generation energy-efficient magnetic memory and logic devices.

42 ENGINEERING↗
DOE OSTI2021

Photodissociation dynamics of methyl vinyl ketone oxide: A four-carbon unsaturated Criegee intermediate from isoprene ozonolysis

The electronic spectrum of methyl vinyl ketone oxide (MVK-oxide), a four-carbon Criegee intermediate derived from isoprene ozonolysis, is examined on its second π* ← π transition, involving primarily the vinyl group, at UV wavelengths (λ) below 300 nm. A broad and unstructured spectrum is obtained by a UV-induced ground state depletion method with photoionization detection on the parent mass (m/z 86). Electronic excitation of MVK-oxide results in dissociation to O ( 1 D) products that are characterized using velocity map imaging. Electronic excitation of MVK-oxide on the first π* ← π transition associated primarily with the carbonyl oxide group at λ > 300 nm results in a prompt dissociation, and yields broad total kinetic energy release (TKER) and anisotropic angular distributions for the O ( 1 D) + methyl vinyl ketone products. By contrast, electronic excitation at λ ≤ 300 nm results in bimodal TKER and angular distributions, indicating two distinct dissociation pathways to O ( 1 D) products. Furthermore, one pathway is analogous to that at λ > 300 nm, while the second pathway results in very low TKER and isotropic angular distributions indicative of internal conversion to the ground electronic state and statistical unimolecular dissociation.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2024

Comparison of excitation temperature of a laser-produced plasma by combining emission and absorption spectroscopy

Measurement of the temporal evolution of laser-produced plasma temperature is very important for many of its applications, and several plasma diagnostic tools are routinely used by researchers. However, it is very challenging to measure the properties of the plasma at the early and late times of its evolution using a single diagnostic tool. In this study, we combined emission and laser absorption spectroscopy to compare the excitation temperatures of a laser-produced uranium plasma system. Several U I transitions in the near-infrared spectral range (775–800 nm) were considered, and the Boltzmann plot method was used to measure the excitation temperatures using both emission and absorption spectroscopy. Emission spectroscopy provided early-time temperature measurements of the plasma up to times 2–20 µs, while absorption spectroscopy provided temperature measurements at late times of plasma evolution (for times 5–80 µs). The emission and absorbance of U I transitions were found to follow the Boltzmann distribution, indicating the plasma is likely in the state of local thermodynamic equilibrium even at late times of its lifetime. The emission and absorption-based time-resolved excitation temperatures demonstrated good agreement at earlier times (≤15 µs) in the overlapped temporal region, while a deviation in the measured values was seen at times (≥15 µs), and potential reasons for such a disagreement are discussed.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2024

Dynamics of hydride anion and acetyloxyl radical production by electron attachment to acetic acid

Here, we investigate the dynamics and site-selectivity in the dissociation of transient anions formed upon attachment of low energy electrons to acetic acid by anion fragment momentum imaging experiments. The resonances at 6.7 and 7.7 eV are confirmed to dissociate exclusively by the O–H bond, while a third resonance at 9.1 eV dissociates primarily by both C–H break and O–H break. A fourth resonance near 10 eV is found to dissociate by O–H break. For each resonance, the measured kinetic energy release indicates two-body dissociation produces a neutral radical in the ground electronic state, for all four resonances. The measured angular distributions are consistent with all four resonances having A' symmetry.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Maximally entangled gluons for any x

Individual quarks and gluons at small x inside an unpolarized hadron can be regarded as Bell states in which qubits in the spin and orbital angular momentum spaces are maximally entangled. Using the machinery of quantum information science, we generalize this observation to all values 0 < x <1 and describe gluons (but not quarks) as maximally entangled states between a qubit and a qudit. We introduce the conditional probability distribution P⁡(l z |s z ) of a gluon’s orbital angular momentum l z given its helicity s z . Restricting to the three states l z =0,±1, which constitute a qutrit, we explicitly compute P as a function of x.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2024

The structure of CaO–MgO–Al 2 O 3 –SiO 2 melts and glasses doped with FeO X –NiO

Neutron and x-ray diffraction measurements have been performed on CaO–MgO–Al 2 O 3 –SiO 2 (CMAS) glasses doped with NiO–Fe X O at room temperature, along with x-ray measurements on aerodynamically levitated liquids at ≥2000 K. The disordered structures have been modeled using empirical potential structure refinement to investigate the relation between the aluminosilicate network and the modifying cations. The SiO 4 and AlO 4 tetrahedra are found to have wider Si–O and Al–O bond distance distributions in the glass, and the first Ca–O n coordination shell is highly distorted, redistributing different populations of long and short bonds between the liquid and the glass. The addition of Fe and Ni at low aluminosilicate content increases the number of free oxygens not bonded to AlO 4 or SiO 4 . Mg–O and Fe–O are both found to be predominantly fourfold and fivefold in the liquid and glassy states. Despite these low coordination numbers, their bond angle distributions indicate that they are predominantly in nontetrahedral-type geometries, with ferrous and ferric iron possessing similar coordination environments. The Ca–O and Mg–O average coordination numbers and enthalpies of solution are consistent with their higher reactivity within relatively acidic aluminosilicate melts.

36 MATERIALS SCIENCE↗