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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 631 records · Page 35
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Lowering the computational barrier: Partially Bayesian neural networks for transparency in medical imaging AI

Deep Neural Networks (DNNs) can provide clinicians with fast and accurate predictions that are highly valuable for high-stakes medical decision-making, such as in brain tumor segmentation and treatment planning. However, these models largely lack transparency about the uncertainty in their predictions, potentially giving clinicians a false sense of reliability that may lead to grave consequences in patient care. Growing calls for Transparent and Responsible AI have promoted Uncertainty Quantification (UQ) to capture and communicate uncertainty in a systematic and principled manner. However, traditional Bayesian UQ methods remain prohibitively costly for large, million-dimensional tumor segmentation DNNs such as the U-Net. In this work, we discuss a computationally-efficient UQ approach via the partially Bayesian neural networks (pBNN). In pBNN, only a single layer, strategically selected based on gradient-based sensitivity analysis, is targeted for Bayesian inference. We illustrate the effectiveness of pBNN in capturing the full uncertainty for a 7.8-million parameter U-Net. We also demonstrate how practitioners and model developers can use the pBNN's predictions to better understand the model's capabilities and behavior.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2024

Understanding and Tailoring Diffusion and Co-Adsorption Inside the Confined Pores of Metal-Organic Frameworks (Final Scientific/Technical Report for Award DE-SC0019902)

The aim of this program was to gain a fundamental understanding of the behavior of various guest molecules in nano-confined environments, such as metal organic frameworks (MOFs), using a combination of novel synthesis, ab initio modeling, and in situ characterization. Through this project, we developed a concise understanding of the mechanisms that control adsorption/desorption of gaseous molecules and their mixtures, leading to design/synthesis guidelines for MOFs with desired functionality. We further developed methods to disentangle kinetic from thermodynamic effects during adsorption, as well as to characterize the interactions at play. In the first funding cycle, the focus was on the unambiguously characterization of co-adsorption and diffusion of gasses/vapors and their mixtures. In the second funding cycle, the focus was on characterizing the effects of the nano-confinement on the kinetics and thermodynamics of adsorption processes inside MOFs, again with an emphasis on mixtures of gasses and vapors. The nano-confinement can tip the thermodynamic vs. kinetic balance, and current understanding and theory based on single-component analysis can lead to incorrect predictions for mixtures. This is of particular interest in real-world applications, where gasses/vapors are typically mixed, contain impurities, or are often exposed to humid conditions. Our main findings were: (i) within confined environments the adsorption behavior of mixed gasses/vapors can be drastically different from the “sum” of the corresponding single phases; (ii) co-adsorption is often competitive and detrimental to performance, but it can also be cooperative and beneficial; (iii) in some co-adsorbed gasses/vapors, molecules that are strongly bound in the single-component phase can be replaced by molecules that are nominally weaker bound (molecular exchange) due to guest-guest interactions that lower the kinetic barriers and favor the final adsorption state; (iv) kinetic and thermodynamic effects can be precisely controlled through pore-size engineering and synthesis; and, (v) kinetic effects can be identified and disentangled from thermodynamic effects during adsorption through a series of sequential and simultaneous gas loading measurements. The short-term goal of this program was the controlling and understanding of common MOF systems in real-world situations where gasses/vapors are mixed, which will have an important impact on industrial processes and applications from gas storage and sequestration to catalysis and sensors. The long-term goals include the development of theoretical and experimental methods for gaining a fundamental understanding of adsorption/reaction processes within MOFs, as well as new guidelines for synthesizing MOFs with tailored physical and chemical properties.

36 MATERIALS SCIENCE↗
DOE OSTI2021

A comparative techno-economic analysis of renewable methanol synthesis from biomass and CO 2 : Opportunities and barriers to commercialization

Global demand for methanol as both a chemical precursor and a fuel additive is rising. At the same time, numerous renewable methanol production pathways are under development, which, if commercialized, could provide significant environmental benefits over traditional methanol synthesis pathways. However, it is difficult to compare technologies at different maturity levels, with differing feedstocks, and with significant differences in overall process design. Thus, there is a need to harmonize the analyses of renewable pathways using a consistent techno-economic approach to evaluate the potential for commercialization of various pathways. This analysis uses a novel cross-comparison method to assess near-term and long-term viability of both low- and high-maturity level technologies. Furthermore, the techno-economic assessment considers cost factors critical to market acceptance combined with carbon- and energy-efficiency assessments of three renewable pathways compared with a commercial baseline. We find that biomass gasification to methanol represents a near-term viable pathway with a high technology readiness level and commercially competitive market price. If cost-reducing technological improvements can be realized and scaled up in the CO 2 electrolysis pathways, the potential for higher carbon efficiencies may help drive market adoption of these more modular, direct conversion pathways in future markets as they present an opportunity to better support global decarbonization efforts through efficient waste carbon utilization.

09 BIOMASS FUELS↗
DOE OSTI2025

In Situ Study of Resistive Switching in a Nitride‐Based Memristive Device

Abstract Resistive switching (RS) devices with ultra‐low‐voltage threshold and reliable switching repeatability exhibits great potential applications in energy‐efficient data storage and neuromorphic computing. Understanding switching mechanisms at nanoscale is critical to design RS devices with improved performance. In this work, a lamella memristive device using focused ion beam (FIB) method based on the metal/TiO x /TiN/Si structure device is fabricated. In situ transmission electron microscopy (TEM) and current–voltage ( I–V ) characteristic demonstrate that the lamella device shows a volatile RS behavior with a threshold switching at ≈ ± 0.4 V. In situ scanning transmission electron microscopy (STEM) experiments with electron energy loss spectroscopy (EELS) reveal that the charge carriers such as oxygen vacancies migrate under positive/negative DC bias and modulate Schottky barriers at the top and bottom metal/semiconductor interfaces. The RS mechanism of the lamella device is based on the Schottky barriers modulation and Joule heating assisted electric field triggered thermal runaway (FTTR) occurred at the metal/semiconductor interfaces. The fundamental insights gained from this study presents a perspective on interface‐type RS devices processing and opens up new technological opportunities of fabricating ultra‐low‐energy memristive devices.

36 MATERIALS SCIENCE↗
DOE OSTI2020

3D diffractive imaging of nanoparticle ensembles using an x-ray laser

Single particle imaging at x-ray free electron lasers (XFELs) has the potential to determine the structure and dynamics of single biomolecules at room temperature. Two major hurdles have prevented this potential from being reached, namely, the collection of sufficient high-quality diffraction patterns and robust computational purification to overcome structural heterogeneity. We report the breaking of both of these barriers using gold nanoparticle test samples, recording around 10 million diffraction patterns at the European XFEL and structurally and orientationally sorting the patterns to obtain better than 3-nm-resolution 3D reconstructions for each of four samples. With these new developments, integrating advancements in x-ray sources, fast-framing detectors, efficient sample delivery, and data analysis algorithms, we illuminate the path towards sub-nanometer biomolecular imaging. The methods developed here can also be extended to characterize ensembles that are inherently diverse to obtain their full structural landscape.

47 OTHER INSTRUMENTATION↗
DOE OSTI2023

Laser Characterization of Optically Smooth BREAD parts

The Broadband Reflector Experiment for Axion Detection is a dish antenna experiment probing the axion and dark photon parameter space in the [1 μeV, 1 eV] mass range, or [.02, 200] THz frequency range. In the pilot design for the InfraBREAD model, the dish antenna includes an optically smooth coaxial parabolic reflector to focus incoming photons in the near Infrared spectrum, created by the spontaneous photoconversion of axions and dark photons, onto a Superconducting Nanowire Single Photon Detector at the focus point of the reflector. As the pilot begins as a dark photon detector, sensitivity estimates hypothesize that it could cover unprobed parameter space in the search for the dark photon. Because of this, it is of critical importance that the reflector and SNSPD be placed at the correct points in the dish antenna, as previous work has shown that in addition to the focal spot of the photons being smeared to an area larger than the SNSPD, detection efficiency is s ensitive to shifts on the millimeter scale. In order to constrain this barrier to efficiency, the reflector had its focal spot, roughness, and length of surface waves measured by lasers in an optical bench setup. Results show the focal point diverging slightly from its theorized position in the antenna, while uncertainty in the height at which the detector should be placed was constrained to 10s of microns, the uncertainty in radial position could not be constrained to smaller than the detector given the methods used. Results for the roughness and surface wavelength show that the reflector was uniformly machined in a diamond-turning process used to fabricate optically smooth parts, as well as support a roughly 90% detection efficiency, reinforcing the sensitivity estimates presented.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2026

PlantCV v4: Image analysis software for high‐throughput plant phenotyping

PlantCV is an open-source Python project aimed at developing tools to address a range of image-based, plant phenotyping questions. PlantCV has been used for more than 10 years to automate trait collection from image data, and the newest release, PlantCV version 4, continues to lower the barrier to entry for users without substantial coding experience through extensive example use-case tutorials and simplified installation. In addition to usability, we document added functionality since the release of PlantCV v2, including support for more image types such as fluorescence, thermal, and hyperspectral data. Finally, we describe the development of a new subpackage focused on morphological trait measurements like leaf angle, and demonstrate its utility as compared to more manual methods of data collection.

Schuhl, Haley [Donald Danforth Plant Science Cente↗
DOE OSTI2024

How Does HF-DFT Achieve Chemical Accuracy for Water Clusters?

Bolstered by recent calculations of exact functional-driven errors (FEs) and density-driven errors (DEs) of semilocal density functionals in the water dimer binding energy , we investigate approximate FEs and DEs in neutral water clusters containing up to 20 monomers, charged water clusters, and alkali- and halide-water clusters. Our proxy for the exact density is r 2 SCAN 50, a 50% global hybrid of exact exchange with r 2 SCAN, which may be less correct than r 2 SCAN for the compact water monomer but importantly more correct for long-range electron transfers in the noncompact water clusters. We show that SCAN makes substantially larger FEs for neutral water clusters than r 2 SCAN, while both make essentially the same DEs. Unlike the case for barrier heights, these FEs are small in a relative sense and become large in an absolute sense only due to an increase in cluster size. SCAN@HF, short for SCAN evaluated on the Hartree–Fock (HF) density, produces a cancellation of errors that makes it chemically accurate for predicting the absolute binding energies of water clusters. Likewise, adding a long-range dispersion correction to r 2 SCAN@HF, as in the composite method HF-r 2 SCAN-DC4, makes its FE more negative than in r 2 SCAN@HF, permitting a near-perfect cancellation of FE and DE. r 2 SCAN by itself (and even more so, r 2 SCAN evaluated on the r 2 SCAN 50 density), is almost perfect for the energy differences between water hexamers, and thus probably also for liquid water away from the boiling point. Thus, the accuracy of composite methods like SCAN@HF and HF-r 2 SCAN-DC4 is not due to the HF density being closer to the exact density, but to a compensation of errors from its greater degree of localization. We also give an argument for the approximate reliability of this unconventional error cancellation for diverse molecular properties. Lastly, we confirm this unconventional error cancellation for the SCAN description of the water trimer via Kohn–Sham inversion of the CCSD(T) density.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Formula for the ionisation rate of an atom or ion in a strong electromagnetic field for numerical simulation

A formula is proposed for calculating the rate of field ionisation of an atom or ion, taking into account both tunnel ionisation and barrier suppression ionisation. Compared with the previous formula proposed in 2018, it more accurately describes the transition region between both ionisations and is determined mainly by two parameters: the ionisation potential of an atom or ion and the amplitude of an external electric field. This makes the presented formula suitable for use in numerical packages simulating the interaction of high-power laser radiation with matter by the particle-in-cell (PIC) method. (paper)

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2021

Additive Destabilization of Porous Magnesium Borohydride Framework with Core--Shell Structure

Design of interfaces with thermodynamic and kinetic specificity is of great importance for hydrogen storage from both an applied and fundamental perspective. Here, in order to destabilize the metal hydride and protect the dehydrogenated products from oxidizing, a unique core-shell structure of porous Mg(BH4)2-based framework with a thin layer (no more than 5 nm) of MgCl2 additives on the surface, has been proposed and synthesized via a wet-chemical method. The local structure and electronic state of the present complex system are systematically investigated to understand the correlation between the distribution of additives and dehydrogenation property of Mg(BH4)2. A significant improvement is achieved for hydrogen desorption with chlorides: initial hydrogen release from MgCl2 decorated ..gamma..-phase Mg(BH4)2 particles commences at 100 °C and reaches a maximum of 9.4 wt% at 385 °C. Besides the decreased decomposition temperature, an activation barrier of about 76.4 kJ mol-1 lower than that of Mg(BH4)2 without MgCl2 is obtained. Moreover, MgCl2 decoration can also prevent the whole decomposed system (both Mg- and B- elements) from oxidizing, which is a necessary condition to reversibility.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2020

Differentiating and Quantifying Gas-Phase Conformational Isomers Using Coulomb Explosion Imaging

Conformational isomerism plays a crucial role in defining the physical and chemical properties and biological activity of molecules ranging from simple organic compounds to complex biopolymers. However, it is often a significant challenge to differentiate and separate these isomers experimentally as they can easily interconvert due to their low rotational energy barrier. Here, we use the momentum correlation of fragment ions produced after inner-shell photoionization to distinguish conformational isomers of 1,2-dibromoethane (C 2 H 4 Br 2 ). We demonstrate that the three-body breakup channel, C 2 H 4 + + Br + + Br + , contains signatures of both sequential and concerted breakup, which are decoupled to distinguish the geometries of two conformational isomers and to quantify their relative abundance. The sensitivity of our method to quantify these yields is established by measuring the relative abundance change with sample temperature, which agrees well with calculations. Finally, our study paves the way for using Coulomb explosion imaging to track subtle molecular structural changes.

Photoionization↗
DOE OSTI2025

Role of Diurnal Cycle of Insolation on the MJO Propagation in the Maritime Continent

The diurnal cycle of convection in the Maritime Continent (MC) has been hypothesized to act as a barrier to the eastward propagation of the Madden‐Julian oscillation (MJO). To test this hypothesis, we use a regional model with realistic MJO to simulate an event from the boreal spring of 2013 that weakened and stalled over the MC. Two simulations are conducted: one that includes the diurnal cycle of insolation (CTL), and another without it (NO_DC). The MJO in the simulations was identified and tracked using a large‐scale precipitation tracking method that distinguishes propagation and non‐propagation unlike the usual Real‐time Multivariate MJO method. In the NO_DC simulation, the absence of diurnal heating reduces land precipitation, allowing more continuous eastward MJO propagation. An analysis of moist static energy budget reveals that MJO maintenance in NO_DC is due to increased longwave heating and reduced advection, whereas the persistent MJO propagation in NO_DC is due to increased advection and reduced longwave heating and surface latent heat flux. These processes, however, may vary across different parts of the MC, emphasizing the complexity of MJO propagation across the MC.

Zhou, Xin [National Center for Atmospheric Researc↗
DOE OSTI2020

Phenotypic and functional characterization of corneal endothelial cells during in vitro expansion

The advent of cell culture-based methods for the establishment and expansion of human corneal endothelial cells (CEnC) has provided a source of transplantable corneal endothelium, with a significant potential to challenge the one donor-one recipient paradigm. However, concerns over cell identity remain, and a comprehensive characterization of the cultured CEnC across serial passages has not been performed. To this end, we compared two established CEnC culture methods by assessing the transcriptomic changes that occur during in vitro expansion. In confluent monolayers, low mitogenic culture conditions preserved corneal endothelial cell state identity better than culture in high mitogenic conditions. Expansion by continuous passaging induced replicative cell senescence. Transcriptomic analysis of the senescent phenotype identified a cell senescence signature distinct for CEnC. We identified activation of both classic and new cell signaling pathways that may be targeted to prevent senescence, a significant barrier to realizing the potential clinical utility of in vitro expansion.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2025

16 O + 16 O fusion at sub-coulomb energies

A simple optical model (OPM) method using non-monotonic (NM) potentials characterized by a repulsive core from the microscopic theory of the Pauli-led energy-density functional (EDF) has been developed to investigate the 16 O + 16 O fusion at sub-Coulomb energies relevant to the oxygen burning. Here, the study involves the analysis of the experimental fusion cross-section (FCS) data in energy range 6.92 ≤ E cm ≤ 13.83 MeV, which includes the Coulomb barrier region E cm = 10.0–11.92 MeV. Apart from an excellent description of the existing FCS data in the studied energy range, the associated hindrance, characterized by the S-factor reaching a maximum and then gradually falling off at lower energies, so far suggested empirically for the system, is reproduced down to 4 MeV for the first time in the simple OPM. An S-factor maximum of S 0 = 3.15 × 10 25 MeV.b at E 0 = 7.14 MeV is observed with T ≃ 2.6 GK, which conforms to the values reported for quiescent and explosive burning. Our reaction rate, deduced from the NM potential, compares well with the Caughlan and Fowler data. Dominant partial waves implicit in the observed maximum S-factor in the studied Gamow range are also explored. Our present findings, with the success of NM potentials, suggest that the nucleus–nucleus potential is non-monotonic.

16O+16O↗
DOE OSTI2023

Estimating the electric vehicle charging demand of multi-unit dwelling residents in the United States

Abstract Early battery electric vehicle (EV) adopters can access home chargers for reliable charging. As the EV market grows, residents of multi-unit dwellings (MUDs) may face barriers in owning EVs and charging them without garage or parking availability. To investigate the mechanisms that can bridge existing disparities in home charging and station deployment, we characterized the travel behavior of MUD residents and estimated their EV residential charging demand. This study classifies the travel patterns of MUD residents by fusing trip diary data from the National Household Travel Survey and housing features from the American Housing Survey. A hierarchical agglomerative clustering method was used to cluster apartment complex residents’ travel profiles, considering attributes such as dwell time, daily vehicle miles traveled (VMT), income, and their residences’ US census division. We propose a charging decision model to determine the charging station placement demand in MUDs and the charging energy volume expected to be consumed, assuming that MUD drivers universally operate EVs in urban communities. Numerical experiments were conducted to gain insight into the charging demand of MUD residents in the US. We found that charging availability is indispensable for households that set out to meet 80% state of charge by the end of the day. When maintaining a 20% comfortable state of charge the entire day, the higher the VMT are, the greater the share of charging demand and the greater the energy use in MUD chargers. The upper-income group requires a greater share of MUD charging and greater daily kWh charged because of more VMT.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗
DOE OSTI2022

Development of an MC&A toolbox for liquid-fueled molten salt reactors with online reprocessing (Final Report)

A critical barrier to the deployment of MSRs is the absence of a well-defined nuclear material control and accounting (MC&A) approach, a vital prerequisite to meet NRC licensing requirements as well as facilitating future international exports. Liquid-fueled MSR variants (especially those incorporating online refueling or reprocessing) present a unique set of challenges to traditional nuclear material control and accountancy. Unlike solid-fueled light-water reactors, traditional item-counting methods cannot be applied as an accountancy strategy. Rather, MC&A approaches to MSR variants (including both uranium and thorium fueled designs) are more analogous to bulk material handling facilities (e.g., enrichment and reprocessing); yet further complicating matters is the fact that fuel medium is also highly radioactive. Meanwhile, the space of MSRs covers a broad range of design parameters, including thermal and fast spectra designs; operation in actinide breeder or burner modes, choice of actinide fuel used (e.g., 235 U, 232 Th / 233 U, denatured 233 U, etc.), pool or loop-type configuration, and even different salt chemistry. Each of these design choices introduce significant challenges to MC&A approaches within MSR facilities. We propose to bridge this gap for liquid-fueled MSRs by developing a modular, component-based test framework for evaluating viable process monitoring and MC&A techniques specifically suited to liquid-fueled MSR system variants employing online refueling or reprocessing. This test platform will consist of a toolbox of independent process modules representing discrete physical units (such as the reactor core, off-gas processing, decay tanks, and actinide separation units), each with its own self-contained physics responsive to the input mass flow, along with appropriate measurement models that can be coupled to key flow points. These dynamic physical signatures thus afford the ability to test the viability and efficacy of potential accountancy techniques under the full range of reactor operating conditions. As process modules are connected via mass flows, the result is a reconfigurable, generic MSR mass flow model capable of serving as an MC&A test platform for a broad spectrum of possible MSR configurations. The resulting MSR MC&A toolbox will enable robust assessment of accountancy strategies for this unique facility type, including analysis of physical feedbacks arising both from depletion of the fuel over time as well as from potential off-normal events, including those introduced by equipment failures (e.g., a pump failure) as well as by malicious action (i.e., attempts to divert material). The proposed toolbox both addresses a critical needs area for the MPACT analysis toolkit while leveraging existing MPACT-sponsored tools, especially with respect to simulation of measurement and accountancy techniques for advanced fuel cycle facilities. Beyond enabling new analysis capabilities for MSR systems, the design of this toolbox will be to such to maximize compatibility with existing MPACT tools, such to enhance existing facility MC&A analysis capabilities.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2021

Nonadiabatic Molecular Dynamics Study of the Relaxation Pathways of Photoexcited Cyclooctatetraene

In the current study, we present nonadiabatic (NAMD) and adiabatic molecular dynamics simulations of the transition-state dynamics of photoexcited cyclooctatetraene (COT). The equilibrium-state structure and absorption spectra are analyzed using the semiempirical Austin Model 1 potential. The NAMD simulations are obtained by a surface-hopping algorithm. We analyzed in detail an active excited to ground state relaxation pathway accompanied by an S 2 /S 3 (D 2d ) → S 1 (D 8h ) → S o (D 4h ) → S o (D 2d ) double-bond shifting mechanism. The simulated excitation lifetime is in good agreement with experiment. The first excited singlet state S1 plays a crucial role in the photochemistry. Here, the obtained critical molecular conformations, energy barrier, and transition-state lifetime results will provide a basis for further investigations of the bond-order inversion and photoswitching process of COT.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗