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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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All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Multiscale Models for Fibril Formation: Rare Events Methods, Microkinetic Models, and Population Balances

Amyloid fibrils are thought to grow by a two-step dock-lock mechanism. However, previous simulations of fibril formation (i) overlook the bi-molecular nature of the docking step and obtain rates with first-order units, or (ii) superimpose the docked and locked states when computing the potential of mean force for association and thereby muddle the docking and locking steps. Here, we developed a simple microkinetic model with separate locking and docking steps and with the appropriate concentration dependences for each step. We constructed a simple model comprised of chiral dumbbells that retains qualitative aspects of fibril formation. We used rare events methods to predict separate docking and locking rate constants for the model. The rate constants were embedded in the microkinetic model, with the microkinetic model embedded in a population balance model for “bottom-up” multiscale fibril growth rate predictions. These were compared to “top-down” results using simulation data with the same model and multiscale framework to obtain maximum likelihood estimates of the separate lock and dock rate constants. We used the same procedures to extract separate docking and locking rate constants from experimental fibril growth data. Our multiscale strategy, embedding rate theories, and kinetic models in conservation laws should help to extract docking and locking rate constants from experimental data or long molecular simulations with correct units and without compromising the molecular description.

Shayesteh Zadeh, Armin (ORCID:0000000299896710)↗
DOE OSTI2016

SOFIA MID-INFRARED IMAGING AND CSO SUBMILLIMETER POLARIMETRY OBSERVATIONS OF G034.43+00.24 MM1

We present 11.1 to 37.1 μ m imaging observations of the very dense molecular cloud core MM1 in G034.43+00.24 using FORCAST on SOFIA and submillimeter (submm) polarimetry using SHARP on the Caltech Submillimeter Observatory. We find that at the spatial resolution of SOFIA, the point-spread function (PSF) of MM1 is consistent with being a single source, as expected based on millimeter (mm) and submm observations. The spectral energy distributions (SEDs) of MM1 and MM2 have a warm component at the shorter wavelengths not seen in mm and submm SEDs. Examination of H(1.65 μ m) stellar polarimetry from the Galactic Plane Infrared Polarization Survey shows that G034 is embedded in an external magnetic field aligned with the Galactic Plane. The SHARP polarimetry at 450 μ m shows a magnetic field geometry in the vicinity of MM1 that does not line up with either the Galactic Plane or the mean field direction inferred from the CARMA interferometric polarization map of the central cloud core, but is perpendicular to the long filament in which G034 is embedded. The CARMA polarimetry does show evidence for grain alignment in the central region of the cloud core, and thus does trace the magnetic field geometry near the embedded Class 0 YSO.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2016

Bulge-driven fueling of seed black holes

We examine radiation-regulated accretion onto intermediate-mass and massive black holes (BHs) embedded in a bulge component. Using spherically symmetric one-dimensional radiation-hydrodynamics simulations, we track the growth of BHs accreting from a cold, neutral gas reservoir with temperature T{sub ∞}=10{sup 4} K. We find that the accretion rate of BHs embedded in bulges is proportional to r{sub B,eff}/r{sub B}, where r{sub B,eff} is the increased effective Bondi radius that includes the gravitational potential of the bulge, and r{sub B} is the Bondi radius of the BH. The radiative feedback from the BH suppresses the cold accretion rate to ∼1% of the Bondi rate when a bulge is not considered. However, we find that the BH fueling rate increases rapidly when the bulge mass M{sub bulge} is greater than the critical value of ∼10{sup 6} M{sub ☉} and is proportional to r{sub B,eff}/r{sub B}≃M{sub bulge}/M{sub BH}, where M{sub BH} is the BH mass. Since the critical bulge mass is independent of the central BH mass, the growth rate of BHs with masses M{sub BH}=10{sup 2}, 10{sup 4}, and 10{sup 6} M{sub ☉} exhibits distinct dependencies on the bulge-to-BH mass ratio. Our results imply that light seed BHs (≲10{sup 2} M{sub ☉}), which might be the remnants of the Pop III stars, cannot grow through accretion coevally with the early assembly of the bulge of the host galaxies until the bulge reaches the critical mass. However, massive BH seeds (≳10{sup 5} M{sub ☉}), which may form via direct collapse, are more likely to be embedded in a supercritical bulge, and thus can grow efficiently coupling to the host galaxies and driving the early evolution of the M{sub BH}–σ relationship.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2017

How Do Stars Gain Their Mass? A JCMT/SCUBA-2 Transient Survey of Protostars in Nearby Star-forming Regions

Most protostars have luminosities that are fainter than expected from steady accretion over the protostellar lifetime. The solution to this problem may lie in episodic mass accretion—prolonged periods of very low accretion punctuated by short bursts of rapid accretion. However, the timescale and amplitude for variability at the protostellar phase is almost entirely unconstrained. In A James Clerk Maxwell Telescope/SCUBA-2 Transient Survey of Protostars in Nearby Star-forming Regions, we are monitoring monthly with SCUBA-2 the submillimeter emission in eight fields within nearby (<500 pc) star-forming regions to measure the accretion variability of protostars. The total survey area of ∼1.6 deg{sup 2} includes ∼105 peaks with peaks brighter than 0.5 Jy/beam (43 associated with embedded protostars or disks) and 237 peaks of 0.125–0.5 Jy/beam (50 with embedded protostars or disks). Each field has enough bright peaks for flux calibration relative to other peaks in the same field, which improves upon the nominal flux calibration uncertainties of submillimeter observations to reach a precision of ∼2%–3% rms, and also provides quantified confidence in any measured variability. The timescales and amplitudes of any submillimeter variation will then be converted into variations in accretion rate and subsequently used to infer the physical causes of the variability. This survey is the first dedicated survey for submillimeter variability and complements other transient surveys at optical and near-IR wavelengths, which are not sensitive to accretion variability of deeply embedded protostars.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2024

The Evolution of Inclined Binary Black Holes in the Disks of Active Galactic Nuclei

The accretion disks that fuel active galactic nuclei (AGNs) may house numerous stars and compact objects, formed in situ or captured from nearby star clusters. Embedded neutron stars and black holes may form binaries and eventually merge, emitting gravitational waves detectable by LIGO/VIRGO. AGN disks are a particularly promising environment for the production of high-mass gravitational-wave events involving black holes in the pair-instability mass gap, and may facilitate electromagnetic counterparts to black hole binary mergers. However, many orders of magnitude separate the typical length scales of binary formation and those on which gravitational waves can drive binary inspirals, making binary mergers inside the disk uncertain. Previous hydrodynamical simulations of binaries have either been restricted to two dimensions entirely, or focused on binaries aligned with the midplane of the disk. Herein we present the first three-dimensional, high-resolution, local-shearing-box, inviscid hydrodynamical simulations of disk-embedded binaries over a range of orbital inclinations. We find that retrograde binaries can shrink up to 4 times as quickly as prograde binaries, and that all binaries not perfectly aligned (or anti-aligned) with the AGN disk are driven into alignment. An important consequence of this is that initially retrograde binaries will traverse the inclinations where von Zeipel–Lidov–Kozai oscillations can drive binary eccentricities to large values, potentially facilitating mergers. We also find that interactions with the AGN disk may excite eccentricities in retrograde binaries and cause the orbits of embedded binaries to precess.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2012

Active Flash: Performance-Energy Tradeoffs for Out-of-Core Processing on Non-Volatile Memory Devices

In this abstract, we study the performance and energy tradeoffs involved in migrating data analysis into the flash device, a process we refer to as Active Flash. The Active Flash paradigm is similar to 'active disks', which has received considerable attention. Active Flash allows us to move processing closer to data, thereby minimizing data movement costs and reducing power consumption. It enables true out-of-core computation. The conventional definition of out-of-core solvers refers to an approach to process data that is too large to fit in the main memory and, consequently, requires access to disk. However, in Active Flash, processing outside the host CPU literally frees the core and achieves real 'out-of-core' analysis. Moving analysis to data has long been desirable, not just at this level, but at all levels of the system hierarchy. However, this requires a detailed study on the tradeoffs involved in achieving analysis turnaround under an acceptable energy envelope. To this end, we first need to evaluate if there is enough computing power on the flash device to warrant such an exploration. Flash processors require decent computing power to run the internal logic pertaining to the Flash Translation Layer (FTL), which is responsible for operations such as address translation, garbage collection (GC) and wear-leveling. Modern SSDs are composed of multiple packages and several flash chips within a package. The packages are connected using multiple I/O channels to offer high I/O bandwidth. SSD computing power is also expected to be high enough to exploit such inherent internal parallelism within the drive to increase the bandwidth and to handle fast I/O requests. More recently, SSD devices are being equipped with powerful processing units and are even embedded with multicore CPUs (e.g. ARM Cortex-A9 embedded processor is advertised to reach 2GHz frequency and deliver 5000 DMIPS; OCZ RevoDrive X2 SSD has 4 SandForce controllers, each with 780MHz max frequency Tensilica core). Efforts that take advantage of the available computing cycles on the processors on SSDs to run auxiliary tasks other than actual I/O requests are beginning to emerge. Kim et al. investigate database scan operations in the context of processing on the SSDs, and propose dedicated hardware logic to speed up scans. Also, cluster architectures have been explored, which consist of low-power embedded CPUs coupled with small local flash to achieve fast, parallel access to data. Processor utilization on SSD is highly dependent on workloads and, therefore, they can be idle during periods with no I/O accesses. We propose to use the available processing capability on the SSD to run tasks that can be offloaded from the host. This paper makes the following contributions: (1) We have investigated Active Flash and its potential to optimize the total energy cost, including power consumption on the host and the flash device; (2) We have developed analytical models to analyze the performance-energy tradeoffs for Active Flash, by treating the SSD as a blackbox, this is particularly valuable due to the proprietary nature of the SSD internal hardware; and (3) We have enhanced a well-known SSD simulator (from MSR) to implement 'on-the-fly' data compression using Active Flash. Our results provide a window into striking a balance between energy consumption and application performance.

42 ENGINEERING↗
DOE OSTI2014

Reimagining Building Sensing and Control (Presentation)

Buildings are responsible for 40% of US energy consumption, and sensing and control technologies are an important element in creating a truly sustainable built environment. Motion-based occupancy sensors are often part of these control systems, but are usually altered or disabled in response to occupants' complaints, at the expense of energy savings. Can we leverage commodity hardware developed for other sectors and embedded software to produce more capable sensors for robust building controls? The National Renewable Energy Laboratory's (NREL) 'Image Processing Occupancy Sensor (IPOS)' is one example of leveraging embedded systems to create smarter, more reliable, multi-function sensors that open the door to new control strategies for building heating, cooling, ventilation, and lighting control. In this keynote, we will discuss how cost-effective embedded systems are changing the state-of-the-art of building sensing and control.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2015

Software Support for Transiently Powered Computers

With the continued reduction in size and cost of computing, power becomes an increasingly heavy burden on system designers for embedded applications. While energy harvesting techniques are an increasingly desirable solution for many deeply embedded applications where size and lifetime are a priority, previous work has shown that energy harvesting provides insufficient power for long running computation. We present Ratchet, which to the authors knowledge is the first automatic, software-only checkpointing system for energy harvesting platforms. We show that Ratchet provides a means to extend computation across power cycles, consistent with those experienced by energy harvesting devices. We demonstrate the correctness of our system under frequent failures and show that it has an average overhead of 58.9% across a suite of benchmarks representative for embedded applications.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2016

Impacts of High Levels of Distributed PV and Load Dynamics on Bulk Power Transient Stability: Preprint

The addition of large amounts of wind and solar generation to bulk power systems that are traditionally subject to operating constraints set by transient stability and frequency response limitations is the subject of considerable concern in the industry in all North American grids. The U.S. Western Interconnection is expected to experience substantial additional growth in both wind and solar generation. This generation will, to some extent, displace large central station thermal generation, both coal and gas-fired, which have traditionally helped maintain stability. A substantial fraction of the new photovoltaic (PV) solar generation will be deeply embedded in the distribution system and will be electrically in close proximity to customer loads. Several aspects of this renewable generation on transient stability and frequency response have been investigated and reported elsewhere in summaries of a study that included an investigation of the dynamic performance of the Western Interconnection with high penetrations of wind and solar generation. In this paper, modeling and the impact of distributed PV generation and dynamic loads are reported. The key finding is that the transient performance, particularly the fault ride-through behavior of embedded PV, is critical to system stability. Poor ride-through characteristics on distributed generation are shown in the study to collapse the entire grid. The dynamic behavior of the loads, aside from the embedded PV is also shown to be a critical element. The investigation reinforces the need for valid models and for thorough system planning studies.

14 SOLAR ENERGY↗
DOE OSTI2020

Thermal Analysis of Large Area Additive Manufacturing Resistance Heating Composites for Out of Oven/Autoclave Applications

Additive Manufacturing (AM) of carbon fiber (CF) reinforced composite has received growing attention because of the design flexibility, superior mechanical properties, improved thermal properties, and weight reduction. Autoclave tooling was proven to be a successful application for large scale AM technology. The capital cost, and cost associated with heating, and cycle time in a conventional autoclave process is relatively high. Thus, an innovative design of AM mold with an efficient heating scheme is essential. This study represents an innovative method of the resistive heating of composite molds which does not require a room size oven for heating during the curing processing. Therefore, it has the potential to reduce the operating cost drastically. For the design validation and feasibility study, we performed a numerical analysis of the wire embedded and AM mold parts. The goal of this study is to determine and optimize the thermal behavior of the printed mold with embedded wire technology. It is anticipated that the larger distance between the embedded wires along the printing direction (z-direction) increase the cold spot, on the other hand, a close distance of the wire can create the unwanted localize heating, thus melting. Constant thermal properties of the 20 wt.% short CF reinforced acrylonitrile butadiene styrene (ABS) was used for the simulation purpose. Thermal characterization was set to 100°C to avoid the thermal deformation or bulging on the part surface.

billah, Kazi↗
DOE OSTI2017

Dual Fiber Electrode Mat for Batteries and Applications of the Same

A dual fiber mat for making an electrode includes first nanofibers and second nanofibers. The first fibers contain particles for electrochemical reaction and a binder. The second fibers contain particles for electron conduction and a binder. For a Li-ion battery anode, the first fibers include a polymer binder composed of an electron conducting polyfluorene derivative polymer (PFM or PEFM) or PVDF or PAA and silicon nanoparticles or silicon nanorods embedded in the binder. For a Li-ion battery cathode, the first fibers include a binder composed of an electron conducting polymer (PFM or PEFM) or PAA or PVDF and LiCoO2 or LiFePO4 or Li2MnO3 particles embedded in the binder. The second nanofibers include a PFM or PEFM binder or non-conductive polymer binder and electrically conductive nanoparticles embedded in the binder. The dual fiber mat has a thickness in a range of about 50-1000 μm.

25 ENERGY STORAGE↗
DOE OSTI2012

CuO-ZnO heterometallic hollow spheres: Morphology and defect structure

The Cu-ZnO hollow spheres, where CuO nanocrystals were dispersed in the shell of ZnO nanoparticals, were synthesized by using highly uniform and monodispersed Cu-embedded carbon spheres as sacrificial templates via a simple route under hydrothermal conditions. The morphology and structure of the spheres were characterized by FTIR, XRD, SEM, TEM and N{sub 2} adsorption-desorption. It was suggested that the OH and C=O groups in the surface of the Cu-embedded carbon spheres facilitated the adsorption of Zn{sup 2+} in the aqueous solution, giving rise to the final CuO-ZnO hollow structure after these Zn{sup 2+}-adsorbed spheres were calcined in air. Moreover, the photoluminescence (PL) study showed that the as-prepared CuO-ZnO hollow spheres and the annealed counterpart exhibited strong and dramatically weakened emissions, respectively. This remarkably different photoluminescent behavior afforded the evidence regarding the oxygen vacancy defects in the CuO-ZnO hollow spheres. - Graphical abstract: CuO-ZnO hollow spheres were obtained using Cu-embedded carbon spheres as template, and the photoluminescent spectra afforded the evidence regarding the oxygen vacancies in the hollow spheres. Highlights: Black-Right-Pointing-Pointer A approach was presented to prepare carbon spheres in a high yield. Black-Right-Pointing-Pointer The fabrication of CuO-ZnO hollow spheres was a simple route. Black-Right-Pointing-Pointer The photoluminescence afforded the evidence of the oxygen vacancies in the hollows. Black-Right-Pointing-Pointer The synthetic approach might be applicable to preparing other hollow structures.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2012

EC MoDeRn Project: In-situ Demonstration of Innovative Monitoring Technologies for Geological Disposal - 12053

Monitoring to provide information on the evolution of geological disposal presents several challenges. The 4-year, euros M 5, EC MoDeRn Project (http://www.modern-fp7.eu/), which commenced in 2009, addresses monitoring processes, state-of-the-art technology and innovative research and development of monitoring techniques. This paper discusses some of the key drivers for the development of innovative monitoring techniques and provides outlines of the demonstration programmes being conducted within MoDeRn. The aim is to develop these innovative monitoring techniques and to demonstrate them under realistic conditions present in underground laboratories. These demonstration projects, applying a range of different monitoring techniques, are being carried out at underground research facilities in different geological environments at HADES URL in Belgium (plastic clay), Bure in France (indurated clay) and at Grimsel Test Site (granite) in Switzerland. These are either built upon existing infrastructure (EC ESDRED Low pH shotcrete and TEM experiments at Grimsel; and PRACLAY experiment and underground galleries in HADES) or will be attached to infrastructure that is being developed and financed by resources outside of this project (mock-up disposal cell in Bure). At Grimsel Test Site, cross-hole and hole-to-tunnel seismic methods are being employed as a means to monitor induced changes in an artificially saturated bentonite wall confined behind a shotcrete plug. Recognising the limitations for travel-time tomography for monitoring a disposal cell, full waveform inversion techniques are being employed to enhance the capacity to monitor remote from the excavation. At the same Grimsel location, an investigation will be conducted of the potential for using a high frequency wireless (HFW) sensor network embedded within the barrier system; this will include the possibility of providing energy remotely to isolated sensors. At the HADES URL, the monitoring programme will utilise the PRACLAY gallery equipped to simulate a disposal gallery for heat-generating high-level waste evaluating fibre-optic based sensing techniques, including distributed sensing for thermal distribution and long-term reliability in harsh conditions. It also includes the potential to improve the treatment of signals from micro-seismic monitoring to enable enhanced understanding of the evolution around the gallery following its excavation due to ventilation, saturation and heating, and to image a water-bearing concretion layer. HADES URL will also be used to test wireless techniques to transmit monitoring data from the underground to the surface. The main focus of this contribution is to evaluate magneto-inductive data transmission; and to optimise energy usage. At the Bure underground facility in France, monitoring systems have been developed and will be embedded into the steel liner for the mock-up high-level waste disposal tunnel. The aim of this programme is to establish the capacity to conduct integrated monitoring activities inside the disposal cell, on the cell liner and in the near-field and to assess the capability of the monitoring to withstand construction and liner emplacement procedures. These projects, which are supported by focused development and testing of the monitoring systems, will allow the testing of both the effectiveness of these techniques applied to disposal situations and to understand the limits of these monitoring technologies. This approach should also enhance the confidence of key stakeholders in the ability to understand/confirm the changes occurring within a disposal cell. In addition, remote or 'non-intrusive' monitoring technologies are evaluated to provide a means of enhancing understanding of what is occurring in an isolated disposal cell. The projects also test solutions for embedded monitoring systems in challenging (risk of damage) situations. The outputs from this work will lead to improved understanding of these state-of-the-art techniques and allow focused development of those techniques beneficial to future monitoring programmes. It is also planned, as part of the MoDeRn programme of stakeholder engagement to show some of these monitoring demonstrations to lay stakeholders in order to receive their feed-back on the approach taken and their views on the value of this work. This feedback will help improve our understanding of how this work and future work on monitoring can be more effectively communicated. (authors)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2019

Corrosion Monitoring in an Irradiated/Used Fuel Dry Storage Container - 19193

A corrosion monitoring system was developed to monitor the corrosion behaviour of steel components embedded in the high density concrete of a Dry Storage Container (DSC). The DSC is a free-standing reinforced concrete container, with an inner carbon-steel liner and an outer carbon-steel shell, for the storage, on-site transfer and off-site transportation of irradiated Candu fuel. Normally, uncontaminated concrete is benign with regards to embedded steel components because high alkalinity in the concrete leads to formation of a passive film on the steel surface, which prevents excessive metal loss. However, corrosion of steel in concrete may be promoted by one or more of local concentration of chloride ions or local loss of alkalinity. For the DSC, it is recognized that the above mechanism(s) are unlikely, however, if any did exist, the corrosion mechanisms that could then occur would include corrosion of carbon steel components and stress corrosion cracking of 304L stainless steel components. In order to confirm that these unlikely events are not occurring, Ontario Power Generation has undertaken a project to investigate the corrosion behaviour of metallic components embedded in the DSC's high density concrete. A corrosion monitoring system that can be installed within the concrete space of a DSC was designed and installed to monitor changes in temperature, corrosion potential, corrosion rate, and electrochemical noise. The corrosion monitoring system was commissioned in July 2012, followed by the commencement of monitoring and measurements. The corrosion data, collected for the three years from year 2012 to 2015, were analyzed. It was concluded that the corrosion rates of both carbon steel and stainless steel within the DSC are very low and consistent with the intended minimum operational life of the DSC. The monitoring system as a whole has allowed a systematic and long term judgement regarding the conditions within the DSCs. (authors)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2020

Thermal Analysis of Large Area Additive Manufacturing Resistance Heating Composites for Out of Oven/Autoclave Applications

Additive Manufacturing (AM) of carbon fiber (CF) reinforced composite has received growing attention because of the design flexibility, superior mechanical properties, improved thermal properties, and weight reduction. Autoclave tooling was proven to be a successful application for large scale AM technology. The capital cost, and cost associated with heating, and cycle time in a conventional autoclave process is relatively high. Thus, an innovative design of AM mold with an efficient heating scheme is essential. This study represents an innovative method of the resistive heating of composite molds which does not require a room size oven for heating during the curing processing. Therefore, it has the potential to reduce the operating cost drastically. For the design validation and feasibility study, we performed a numerical analysis of the wire embedded and AM mold parts. The goal of this study is to determine and optimize the thermal behavior of the printed mold with embedded wire technology. It is anticipated that the larger distance between the embedded wires along the printing direction (z-direction) increase the cold spot, on the other hand, a close distance of the wire can create the unwanted localize heating, thus melting. Constant thermal properties of the 20 wt.% short CF reinforced acrylonitrile butadiene styrene (ABS) was used for the simulation purpose. Thermal characterization was set to 100°C to avoid the thermal deformation or bulging on the part surface.

billah, Kazi↗
DOE OSTI2024

Enhanced electronic sensors

A micro-structured device that can improve sensitivity and signal-to-noise for electronic sensor materials is embedded in electrically resistive materials. The technology includes a three-dimensional embedded electrode structure and fabrication methods for making the device for electronic sensing in bulk resistive materials. Embedded electrode structures address issues in conventional sensors by allowing independent control of sensitive material thickness, area, electric field intensity, and field direction.

Doty, Fred Patrick↗
DOE OSTI2026

Beyond Point Estimates: Benchmarking Uncertainty Quantification Methods on the AION-1 Astronomical Foundation Model

Foundation models for astronomical surveys offer powerful learned representations that can be transferred to downstream regression tasks such as galaxy property estimation. However, point predictions alone are insufficient for scientific inference; reliable uncertainty quantification (UQ) is essential. We compare seven UQ methods on galaxy property regression using frozen AION-1 foundation-model embeddings, predicting redshift, stellar mass, stellar-population age, gas-phase metallicity, and specific star-formation rate, from Legacy Survey photometry/imaging and DESI spectra, with PROVABGS-derived labels. Distribution-free conformal methods achieve marginal coverage within $\sim$1 pp of the nominal 90% across all properties, while non-conformal baselines (Deep Ensembles, MC~Dropout) fail to calibrate reliably. Among conformal approaches, Conformalized Quantile Regression (CQR) delivers the best coverage in the bin with the poorest model predictions. More importantly, only the Locally Valid and Discriminative (LVD) framework -- particularly when operating on AION-1 embeddings -- also provides finite-sample \emph{local validity}, producing intervals that adapt to each galaxy's local prediction difficulty rather than relying on marginal guarantees alone. These results establish conformal prediction, and LVD in particular, as the preferred UQ framework for uncertainty-aware inference on foundation-model embeddings in astrophysics.

Tame-Narvaez, Karla [Fermilab] (ORCID:000000022249↗
DOE OSTI2025

A Perspective on Quantum Computing Applications in Quantum Chemistry Using 25-100 Logical Qubits

The intersection of quantum computing and quantum chemistry represents a promising frontier for achieving quantum utility in domains of both scientific and societal relevance. Owing to the exponential growth of classical resource requirements for simulating quantum systems, quantum chemistry has long been recognized as a natural candidate for quantum computation. This perspective focuses on identifying scientifically meaningful use cases where early fault-tolerant quantum computers, which are considered to be equipped with approximately 25-100 logical qubits, could deliver tangible impact. While recent advances in classical computing have pushed the boundaries of tractable simulations to unprecedented scales, this logical-qubit regime represents the first window where quantum devices can pursue qualitatively distinct strategies, such as polynomial-scaling phase estimation, direct simulation of quantum dynamics, and active-space embedding, that remain challenging for classical solvers, such as multireference charge-transfer and conical-intersection states central to photochemistry and materials design. We highlight near-term opportunities in algorithm and software design, discuss representative chemical problems suited for quantum acceleration, and propose strategic roadmaps and collaborative pathways for advancing practical quantum utility in quantum chemistry.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗